National Library of Energy BETA

Sample records for metal organic frameworks

  1. Gas adsorption on metal-organic frameworks

    DOE Patents [OSTI]

    Willis, Richard R.; Low, John J. , Faheem, Syed A.; Benin, Annabelle I.; Snurr, Randall Q.; Yazaydin, Ahmet Ozgur

    2012-07-24

    The present invention involves the use of certain metal organic frameworks that have been treated with water or another metal titrant in the storage of carbon dioxide. The capacity of these frameworks is significantly increased through this treatment.

  2. Tunable Electrical Conductivity in Metal-Organic Framework Thin...

    Office of Scientific and Technical Information (OSTI)

    Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices Citation Details In-Document Search Title: Tunable Electrical Conductivity in Metal-Organic Framework...

  3. Metal-organic frameworks with exceptionally large pore aperatures

    DOE Patents [OSTI]

    Yaghi, Omar M.; Furukawa, Hiroyasu; Deng, Hexiang

    2015-07-14

    The disclosure relates to metal organic frameworks or isoreticular metal organic frameworks, methods of production thereof, and methods of use thereof.

  4. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation...

  5. In silico screening of metal-organic frameworks in separation...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    frameworks in separation applications Abstract: Porous materials such as metal-organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) offer considerable...

  6. Anion separation with metal-organic frameworks

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A

    2007-01-01

    The application of metal-organic frameworks (MOFs) to anion separations with a special emphasis on anion selectivity is reviewed. The coordination frameworks are classified on the basis of the main interactions to the included anion, from weak and non-specific van der Waals forces to more specific interactions such as coordination to Lewis acid metal centers or hydrogen bonding. The importance of anion solvation phenomena to the observed anion selectivities is highlighted, and strategies for reversing the Hofmeister bias that favors large, less hydrophilic anions, and for obtaining peak selectivities based on shape recognition are delineated. Functionalization of the anion-binding sites in MOFs with strong and directional hydrogen-bonding groups that are complementary to the included anion, combined with organizational rigidity of the coordination framework, appears to be the most promising approach for achieving non-Hofmeister selectivity.

  7. Purification of metal-organic framework materials

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.

    2015-06-30

    A method of purification of a solid mixture of a metal-organic framework (MOF) material and an unwanted second material by disposing the solid mixture in a liquid separation medium having a density that lies between those of the wanted MOF material and the unwanted material, whereby the solid mixture separates by density differences into a fraction of wanted MOF material and another fraction of unwanted material.

  8. Purification of metal-organic framework materials

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.

    2012-12-04

    A method of purification of a solid mixture of a metal-organic framework (MOF) material and an unwanted second material by disposing the solid mixture in a liquid separation medium having a density that lies between those of the wanted MOF material and the unwanted material, whereby the solid mixture separates by density differences into a fraction of wanted MOF material and another fraction of unwanted material.

  9. Brűnsted Acidity in Metal-Organic Frameworks | Center for Gas...

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    Brnsted Acidity in Metal-Organic Frameworks Previous Next List Jiang, Juncong and Yaghi, Omar, M. Bronsted Acidity in Metal-Organic Frameworks. Chem. Rev., 115, 6966-6997 (2015)....

  10. Water Adsorption in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Water Adsorption in Metal-Organic Frameworks

  11. Metal-organic framework materials with ultrahigh surface areas

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.; Wilmer, Christopher E.; Eryazici, Ibrahim; Snurr, Randall Q.; Gomez-Gualdron, Diego A.; Borah, Bhaskarjyoti

    2015-12-22

    A metal organic framework (MOF) material including a Brunauer-Emmett-Teller (BET) surface area greater than 7,010 m.sup.2/g. Also a metal organic framework (MOF) material including hexa-carboxylated linkers including alkyne bond. Also a metal organic framework (MOF) material including three types of cuboctahedron cages fused to provide continuous channels. Also a method of making a metal organic framework (MOF) material including saponifying hexaester precursors having alkyne bonds to form a plurality of hexa-carboxylated linkers including alkyne bonds and performing a solvothermal reaction with the plurality of hexa-carboxylated linkers and one or more metal containing compounds to form the MOF material.

  12. Metal Organic Framework Research: High Throughput Discovery of Robust Metal Organic Framework for CO2 Capture

    SciTech Connect (OSTI)

    None

    2010-08-01

    IMPACCT Project: LBNL is developing a method for identifying the best metal organic frameworks for use in capturing CO2 from the flue gas of coal-fired power plants. Metal organic frameworks are porous, crystalline compounds that, based on their chemical structure, vary considerably in terms of their capacity to grab hold of passing CO2 molecules and their ability to withstand the harsh conditions found in the gas exhaust of coal-fired power plants. Owing primarily to their high tunability, metal organic frameworks can have an incredibly wide range of different chemical and physical properties, so identifying the best to use for CO2 capture and storage can be a difficult task. LBNL uses high-throughput instrumentation to analyze nearly 100 materials at a time, screening them for the characteristics that optimize their ability to selectively adsorb CO2 from coal exhaust. Their work will identify the most promising frameworks and accelerate their large-scale commercial development to benefit further research into reducing the cost of CO2 capture and storage.

  13. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Piezofluorochromic Metal-Organic Framework: A Microscissor Lift Previous Next List Zhang, Qiang; Su, Jie; Feng, Dawei; Wei, Zhangwen; Zou, Xiaodong; Zhou, Hong-Cai. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift. J. Amer. Chem. Soc., 137, 10064-10067 (2015). DOI: 10.1021/jacs.5b04695 piezofluochromic Abstract: We have successfully constructed a metal-organic framework, denoted as PCN-128W, starting

  14. Applying Metal-Organic Frameworks in heterogeneous Catalyisis...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal-Organic Frameworks in heterogeneous Catalyisis To control heterogeneous catalysis at atomic and electronic-level represents one of the most challenge research areas....

  15. A Single Crystalline Porphyrinic Titanium Metal-Organic Framework...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Single Crystalline Porphyrinic Titanium Metal-Organic Framework Previous Next List Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang;...

  16. Interpenetration control in metal-organic frameworks for functional...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Interpenetration control in metal-organic frameworks for functional applications Previous Next List Hai-Long Jiang, Trevor A. Makal, Hong-Cai Zhou, Coord. Chem. Rev., 257,...

  17. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Piezofluorochromic Metal-Organic Framework: A Microscissor Lift Previous Next List Zhang, Qiang; Su, Jie; Feng, Dawei; Wei, Zhangwen; Zou, Xiaodong; Zhou, Hong-Cai....

  18. Sandia Energy - Sandia Metal-Organic Framework LDRD Research...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Technology (NIST) collaborators, published "Tunable electrical conductivity in metal-organic framework thin-film devices" in the December 5 edition of Science. The paper reports...

  19. Mapping of Functional Groups in Metal-Organic Frameworks | Center...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Mapping of Functional Groups in Metal-Organic Frameworks Previous Next List Xueqian Kong, Hexiang Deng, Fangyong Yan, Jihan Kim, Joseph A. Swisher, Berend Smit, Omar M. Yaghi,...

  20. Metal-Organic Frameworks for Separations | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Metal-Organic Frameworks for Separations Previous Next List Jian-Rong Li , Julian Sculley , and Hong-Cai Zhou, Chem. Rev., 2012, 112 (2), pp 869-932 DOI: 10.1021/cr200190s Journal Cover This article is part of the 2012 Metal-Organic Frameworks special issue.

  1. Understanding Small Molecule Interactions in Metal-Organic Frameworks:

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Coupling Experiment with Theory | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Understanding Small Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

  2. High compressibility of a flexible metal–organic framework

    SciTech Connect (OSTI)

    Serra-Crespo P.; Stavitski E.; Kapteijn, F.; Gascon, J.

    2012-03-22

    The metal-organic framework NH{sub 2}-MIL-53(In) shows a very high amorphization resistance (>20 GPa) together with a large compressibility (K{sub 0} = 10.9 GPa).

  3. Stable Metal-Organic Frameworks Containing Single-Molecule Traps...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme Encapsulation Previous Next List Dawei Feng, Tian-Fu Liu, Jie Su, Mathieu Bosch, Zhangwen Wei, Wei Wan,...

  4. Metal-Organic Frameworks with Precisely Designed Interior for Carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dioxide Capture in the Presence of Water | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Metal-Organic Frameworks with Precisely Designed Interior for Carbon Dioxide Capture in the Presence of Water

  5. A porous metal-organic framework with helical chain building...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    porous metal-organic framework with helical chain building units exhibiting facile transition from micro- to meso-porosity Previous Next List Jinhee Park , Jian-Rong Li , E....

  6. Hydrocarbon Separations in Metal-Organic Frameworks | Center...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Hydrocarbon Separations in Metal-Organic Frameworks Previous Next List Zoey R. Herm, Eric D. Bloch, and Jeffrey R. Long, Chem. Mater., 26 (1), pp 323-338 (2014) DOI: 10.1021...

  7. Metal-Organic Frameworks as Adsorbents for Hydrogen Purification...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture Previous Next List Z. R. Herm, J. A. Swisher, B. Smit, R. Krishna, and J....

  8. CO2 Dynamics in a Metal-Organic Framework with Open Metal Sites | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome CO2 Dynamics in a Metal-Organic Framework with Open Metal Sites

  9. Probing CO2 Adsorption in Metal-Organic Frameworks with Open Metal Sites |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Probing CO2 Adsorption in Metal-Organic Frameworks with Open Metal Sites

  10. Guest-Induced Electrical Conductivity in Metal-Organic Frameworks.

    Office of Scientific and Technical Information (OSTI)

    (Conference) | SciTech Connect Conference: Guest-Induced Electrical Conductivity in Metal-Organic Frameworks. Citation Details In-Document Search Title: Guest-Induced Electrical Conductivity in Metal-Organic Frameworks. Abstract not provided. Authors: Allendorf, Mark D. ; Talin, Albert Alec ; Leonard, Francois Leonard ; Stavila, Vitalie ; Foster, Michael E. Publication Date: 2014-09-01 OSTI Identifier: 1241681 Report Number(s): SAND2014-18118PE 537742 DOE Contract Number: AC04-94AL85000

  11. Isostructural Metal-Organic Frameworks Assembled from Functionalized

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Diisophthalate Ligands through a Ligand-Truncation Strategy | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Isostructural Metal-Organic Frameworks Assembled from Functionalized Diisophthalate Ligands through a Ligand-Truncation Strategy Previous Next List Yangyang Liu, Jian-Rong Li, Wolfgang M. Verdegaal, Tian-Fu Liu, Hong-Cai Zhou, Chem. Eur. J., 19: 5637-5643 (2013) DOI: 10.1002/chem.201203297 nfig001.gif Four isostructural metal-organic frameworks

  12. Highly porous metal-organic framework sustained with 12-connected

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    nanoscopic octahedra | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Highly porous metal-organic framework sustained with 12-connected nanoscopic octahedra Previous Next List Weigang Lu , Daqiang Yuan , Trevor A. Makal , Zhangwen Wei , Jian-Rong Li and Hong-Cai Zhou, Dalton Trans., 2013,42, 1708-1714, DOI: 10.1039/C2DT32479B Graphical abstract: Highly porous metal-organic framework sustained with 12-connected nanoscopic octahedra Abstract: Two

  13. Protein Immobilization in Metal-Organic Frameworks by Covalent Binding |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Protein Immobilization in Metal-Organic Frameworks by Covalent Binding Previous Next List Xuan Wang, Trevor A. Makal and Hong-Cai Zhou, Aust. J. Chem. 67, 1629-1631 (2014) DOI: 10.1071/CH14104 CH14104_TOC Abstract: Metal-organic frameworks (MOFs), possessing a well defined system of pores, demonstrate extensive potential serving as a platform in biological catalysis. Successful immobilization of enzymes in a

  14. Pyrazolate-Based Porphyrinic Metal-Organic Framework with Extraordinary

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Base-Resistance | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Pyrazolate-Based Porphyrinic Metal-Organic Framework with Extraordinary Base-Resistance Previous Next List Wang, Kecheng; Lv, Xiu-Liang; Feng, Dawei; Li, Jian; Chen, Shuangming; Sun, Junliang; Song, Li; Xie, Yabo; Li, Jian-Rong; and Zhou, Hong-Cai. Pyrazolate-Based Porphyrinic Metal-Organic Framework with Extraordinary Base-Resistance. J. Amer. Chem. Soc., 138, 914-919 (2016). DOI:

  15. Understanding Small-Molecule Interactions in Metal-Organic Frameworks:

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Coupling Experiment with Theory | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory Previous Next List Lee, Jason S.; Vlaisavljevich, Bess; Britt, David K.; Brown, Craig M.; Haranczyk, Maciej; Neaton, Jeffrey B.; Smit, Berend; Long, Jeffrey R.; and Queen, Wendy L.. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with

  16. Synthesis and Characterization of Metal-Organic Framework-74 Containing

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2, 4, 6, 8, and 10 Different Metals | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Synthesis and Characterization of Metal-Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals Previous Next List Lisa J. Wang, Hexiang Deng, Hiroyasu Furukawa, Felipe GĂĄndara, Kyle E. Cordova, Dani Peri, and Omar M. Yaghi, Inorg. Chem., 53, 5881-5883 (2014) DOI: 10.1021/ic500434a ic-2014-00434a_0005 Abstract: Metal-organic frameworks (MOFs) containing more

  17. Introduction of Functionalized Mesopores to Metal-Organic Frameworks via

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal-Ligand-Fragment Coassembly | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Introduction of Functionalized Mesopores to Metal-Organic Frameworks via Metal-Ligand-Fragment Coassembly Previous Next List Jinhee Park, Zhiyong U. Wang, Lin-Bing Sun, Ying-Pin Chen, and Hong-Cai Zhou, J. Am. Chem. Soc., 2012, 134 (49), pp 20110-20116 DOI: 10.1021/ja3085884 Abstract Image Abstract: Introduction of functionalized mesopores into microporous metal-organic

  18. Rational design of metal-organic frameworks with anticipated porosities

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and functionalities | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Rational design of metal-organic frameworks with anticipated porosities and functionalities Previous Next List Muwei Zhang, Mathieu Bosch, Thomas Gentle III and Hong-Cai Zhou, CrystEngComm, 16, 4069-4083 (2014) DOI: 10.1039/C4CE00321G GA Abstract: Metal-organic frameworks have emerged as a new category of porous materials that have intriguing structures and diverse applications. Even

  19. Screening Metal-Organic Frameworks by Analysis of Transient Breakthrough

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of Gas Mixtures in a Fixed Bed Adsorber | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Screening Metal-Organic Frameworks by Analysis of Transient Breakthrough of Gas Mixtures in a Fixed Bed Adsorber Previous Next List Rajamani Krishna and Jeffrey R. Long, J. Phys. Chem. C, 2011, 115 (26), pp 12941-12950 DOI: 10.1021/jp202203c Abstract Image Abstract: Metal-organic frameworks (MOFs) offer considerable potential for separating a variety of mixtures that

  20. A Single Crystalline Porphyrinic Titanium Metal-Organic Framework | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Single Crystalline Porphyrinic Titanium Metal-Organic Framework Previous Next List Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang; Chen, Ying-Pin; Bosch, Mathieu; Zou, Lanfang; Teat, Simon J.; Dalgarno, Scott J.; and Zhou, Hong-Cai. A Single Crystalline Porphyrinic Titanium Metal-organic Framework. Chem. Sci., 6, 3926-3930 (2015). DOI: 10.1039/c5sc00916b

  1. Omar Yaghi on Chemistry and Metal Organic Frameworks

    ScienceCinema (OSTI)

    Omar Yaghi

    2013-06-24

    In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

  2. Omar Yaghi on Chemistry and Metal Organic Frameworks

    SciTech Connect (OSTI)

    Omar Yaghi

    2012-07-23

    In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

  3. Increasing the Stability of Metal-Organic Frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bosch, Mathieu; Zhang, Muwei; Zhou, Hong-Cai

    2014-01-01

    Metal-organic frameworks (MOFs) are a new category of advanced porous materials undergoing study by many researchers for their vast variety of both novel structures and potentially useful properties arising from them. Their high porosities, tunable structures, and convenient process of introducing both customizable functional groups and unsaturated metal centers have afforded excellent gas sorption and separation ability, catalytic activity, luminescent properties, and more. However, the robustness and reactivity of a given framework are largely dependent on its metal-ligand interactions, where the metal-containing clusters are often vulnerable to ligand substitution by water or other nucleophiles, meaning that the frameworks may collapsemore » upon exposure even to moist air. Other frameworks may collapse upon thermal or vacuum treatment or simply over time. This instability limits the practical uses of many MOFs. In order to further enhance the stability of the framework, many different approaches, such as the utilization of high-valence metal ions or nitrogen-donor ligands, were recently investigated. This review details the efforts of both our research group and others to synthesize MOFs possessing drastically increased chemical and thermal stability, in addition to exemplary performance for catalysis, gas sorption, and separation.« less

  4. Metal binding in an aluminum based metal-organic framework for carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    dioxide capture | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Metal binding in an aluminum based metal-organic framework for carbon dioxide capture

  5. Isomerism in Metal-Organic Frameworks: "Framework Isomers" | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Isomerism in Metal-Organic Frameworks: "Framework Isomers" Previous Next List Trevor A. Makal, Andrey A. Yakovenko, and Hong-Cai Zhou, J. Phys. Chem. Lett., 2011, 2 (14), pp 1682-1689 DOI: 10.1021/jz200424h Abstract Image Abstract: Metal-organic frameworks (MOFs) are very important in the development of new technologies and study of gas storage and separation. MOFs are based on the complexation of metal

  6. Stepwise Synthesis of Robust Metal-Organic Frameworks via Postsynthetic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metathesis and Oxidation of Metal Nodes in a Single-Crystal to Single-Crystal Transformation | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Stepwise Synthesis of Robust Metal-Organic Frameworks via Postsynthetic Metathesis and Oxidation of Metal Nodes in a Single-Crystal to Single-Crystal Transformation Previous Next List Tian-Fu Liu, Lanfang Zou, Dawei Feng, Ying-Pin Chen, Stephen Fordham, Xuan Wang, Yangyang Liu, and Hong-Cai Zhou, J. Am. Chem. Soc.,

  7. Selective Gas Adsorption in the Flexible Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Cu(BDTri)L (L = DMF, DEF) | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Selective Gas Adsorption in the Flexible Metal-Organic Frameworks Cu(BDTri)L (L = DMF, DEF) Previous Next List A. Demessence and J. R. Long, Chem.-Eur. J. 16 (20), 5902 (2010) DOI: 10.1002/chem.201000053 Thumbnail image of graphical abstract Abstract Use of the ditopic ligand 1,4-benzenedi(1H-1,2,3-triazole) (H2BDTri) enabled isolation of two new three-dimensional metal-organic

  8. A Route to Metal-Organic Frameworks through Framework Templating | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome A Route to Metal-Organic Frameworks through Framework Templating Previous Next List Zhangwen Wei, Weigang Lu, Hai-Long Jiang, and Hong-Cai Zhou, Inorg. Chem., 2013, 52 (3), pp 1164-1166, DOI: 10.1021/ic3019937 Abstract Image Abstract: A microporous metal-organic framework (MOF), PCN-922 [Cu4(ETTB)], containing a dendritic octatopic organic linker and a Cu2-paddlewheel structural motif, has been synthesized by using a

  9. Photochromic Metal-Organic Frameworks: Reversible Control of Singlet

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Oxygen Generation | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Photochromic Metal-Organic Frameworks: Reversible Control of Singlet Oxygen Generation Previous Next List Jihye Park, Dawei Feng, Shuai Yuan and Hong-Cai Zhou, Angew. Chem. Int. Ed. 54, 430-435 (2014) DOI: 10.1002/anie.201408862 Abstract: The controlled generation of singlet oxygen is of great interest owing to its potential applications including industrial wastewater treatment,

  10. Highly Potent Bactericidal Activity of Porous Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Highly Potent Bactericidal Activity of Porous Metal-Organic Frameworks Previous Next List Wenjuan Zhuang, Daqiang Yuan, Jian-Rong Li, Zhiping Luo, Hong-Cai Zhou, Sajid Bashir, Jingbo Liu, Adv. Healthcare Mater., 1, 225-238 (2012) DOI: 10.1002/adhm.201100043 Abstract: Recent outbreaks of bacterial infection leading to human fatalities have been a motivational force for us to develop antibacterial agents with

  11. Evaluating metal-organic frameworks for natural gas storage

    SciTech Connect (OSTI)

    Mason, JA; Veenstra, M; Long, JR

    2014-01-01

    Metal-organic frameworks have received significant attention as a new class of adsorbents for natural gas storage; however, inconsistencies in reporting high-pressure adsorption data and a lack of comparative studies have made it challenging to evaluate both new and existing materials. Here, we briefly discuss high-pressure adsorption measurements and review efforts to develop metal-organic frameworks with high methane storage capacities. To illustrate the most important properties for evaluating adsorbents for natural gas storage and for designing a next generation of improved materials, six metal-organic frameworks and an activated carbon, with a range of surface areas, pore structures, and surface chemistries representative of the most promising adsorbents for methane storage, are evaluated in detail. High-pressure methane adsorption isotherms are used to compare gravimetric and volumetric capacities, isosteric heats of adsorption, and usable storage capacities. Additionally, the relative importance of increasing volumetric capacity, rather than gravimetric capacity, for extending the driving range of natural gas vehicles is highlighted. Other important systems-level factors, such as thermal management, mechanical properties, and the effects of impurities, are also considered, and potential materials synthesis contributions to improving performance in a complete adsorbed natural gas system are discussed.

  12. Mail-Order Metal-Organic Frameworks (MOFs) | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Mail-Order Metal-Organic Frameworks (MOFs)

  13. Enhanced CO2 Capture in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Enhanced CO2 Capture in Metal-Organic Frameworks

  14. Reversible CO Binding in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Reversible CO Binding in Metal-Organic Frameworks

  15. Stimulus CO2 adsorption in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Stimulus CO2 adsorption in Metal-Organic Frameworks

  16. The Chemistry and Applications of Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome The Chemistry and Applications of Metal-Organic Frameworks

  17. Ultrastable Metal-Organic Frameworks with Large Channels | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ultrastable Metal-Organic Frameworks with Large Channels

  18. Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites Previous Next List Xuan Peng, Li-Chiang Lin, Weizhen Sun and Berend Smit, AIChe J. 6, 677-687 (2015) DOI: 10.1002/aic.14707 image-23_118 Abstract: In this study, we investigated H2O adsorptions inside porous materials, including silica zeolites, zeolite imidazolate frameworks (ZIFs), and metal-organic frameworks (MOFs) by using molecular simulations

  19. Stimuli-Responsive Metal Organic Frameworks: Stimuli-Responsive Metal Organic Frameworks for Energy-Efficient Post Combustion Capture

    SciTech Connect (OSTI)

    2010-07-01

    IMPACCT Project: A team led by three professors at Texas A&M is developing a subset of metal organic frameworks that respond to stimuli such as small changes in temperature to trap CO2 and then release it for storage. These frameworks are a promising class of materials for carbon capture applications because their structure and chemistry can be controlled with great precision. Because the changes in temperature required to trap and release CO2 in Texas A&M’s frameworks are much smaller than in other carbon capture approaches, the amount of energy or stimulus that has to be diverted from coal-fired power plants to accomplish this is greatly reduced. The team is working to alter the materials so they bind only with CO2, and are stable enough to withstand the high temperatures found in the chimneys of coal-fired power plants.

  20. Zirconium-Metalloporphyrin PCN-222: Mesoporous Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    with Ultrahigh Stability as Biomimetic Catalysts | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Zirconium-Metalloporphyrin PCN-222: Mesoporous Metal-Organic Frameworks with Ultrahigh Stability as Biomimetic Catalysts Previous Next List Dawei Feng, Zhi-Yuan Gu, Jian-Rong Li, Hai-Long Jiang, Zhangwen Wei, Hong-Cai Zhou, Angew. Chem. Int. Ed., 51: 10307-10310 (2012) DOI: 10.1002/anie.201204475 mcontent.gif Abstract: Extremely stable MOFs with different open

  1. Metal-Organic Frameworks as Biomimetic Catalysts | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome as Biomimetic Catalysts Previous Next List Zhi-Yuan Gu, Jihye Park, Aaron Raiff, Zhangwen Wei, Hong-Cai Zhou, ChemCatChem, 6, 67-75 (2014) DOI: 10.1002/cctc.201300493 nfig001.gif Abstract: In this Minireview, we have summarized the recent progress of biomimetic catalysis in the field of metal-organic frameworks (MOFs) with a focus on the implantation of biomimetic active sites into a stable MOF. In addition, the potential of

  2. Construction of Ultrastable Porphyrin Zr Metal-Organic Frameworks through

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Linker Elimination | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Construction of Ultrastable Porphyrin Zr Metal-Organic Frameworks through Linker Elimination Previous Next List Dawei Feng, Wan-Chun Chung, Zhangwen Wei, Zhi-Yuan Gu, Hai-Long Jiang, Ying-Pin Chen, Donald J. Darensbourg, and Hong-Cai Zhou, J. Am. Chem. Soc., 135, 17105-17110 (2013) DOI: 10.1021/ja408084j Abstract Image Abstract: A series of highly stable MOFs with 3-D nanochannels, namely

  3. High Methane Storage Capacity in Aluminum Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome High Methane Storage Capacity in Aluminum Metal-Organic Frameworks Previous Next List Felipe GĂĄndara, Hiroyasu Furukawa, Seungkyu Lee, and Omar M. Yaghi, J. Am. Chem. Soc., 136, 5271-5274 (2014) DOI: 10.1021/ja501606h Abstract Image Abstract: The use of porous materials to store natural gas in vehicles requires large amounts of methane per unit of volume. Here we report the synthesis, crystal structure and

  4. Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Fluorescence Blue Shift and Quantum Yield Enhancement | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement Previous Next List Zhangwen Wei, Zhi-Yuan Gu, Ravi K. Arvapally, Ying-Pin Chen, Roy N. McDougald Jr., Joshua F. Ivy, Andrey A. Yakovenko, Dawei Feng, Mohammad A. Omary, and Hong-Cai Zhou, J. Am. Chem. Soc., 136, 8269-8276 (2014)

  5. An Exceptionally Stable, Porphyrinic Zr Metal-Organic Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Exhibiting pH-Dependent Fluorescence | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome An Exceptionally Stable, Porphyrinic Zr Metal-Organic Framework Exhibiting pH-Dependent Fluorescence Previous Next List Hai-Long Jiang, Dawei Feng, Kecheng Wang, Zhi-Yuan Gu, Zhangwen Wei, Ying-Pin Chen, and Hong-Cai Zhou, J. Am. Chem. Soc. 135, 13934-13938 (2013) DOI: 10.1021/ja406844r Abstract Image Abstract: A reaction between a ZrIV salt and a porphyrinic

  6. CO2 Dynamics in a Metal-Organic Framework with Open Metal Sites | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Dynamics in a Metal-Organic Framework with Open Metal Sites Previous Next List Xueqian Kong, Eric Scott, Wen Ding, Jarad A. Mason, Jeffrey R. Long, and Jeffrey A. Reimer, J. Am. Chem. Soc., 2012, 134 (35), pp 14341-14344 DOI: 10.1021/ja306822p Abstract Image Abstract: Metal-organic frameworks (MOFs) with open metal sites are promising candidates for CO2 capture from dry flue gas. We applied in situ13C NMR

  7. Understanding CO2 Dynamics in Metal-Organic Frameworks wit Open Metal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sites | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome CO2 Dynamics in Metal-Organic Frameworks wit Open Metal Sites Previous Next List Li-Chiang Lin, Jihan Kim, Xueqian Kong, Eric Scott, Thomas M. McDonald, Jeffrey R. Long, Jeffrey A. Reimer, and Berend Smit, Angew. Chem. Int. Ed.,52, 4410-4413 (2013) DOI: 10.1002/anie.201300446 mcontent.gif Abstract: Metal-organic frameworks such as Mg-MOF-74 possess open metal sites that interact strongly with CO2.

  8. Metal-organic frameworks for Xe/Kr separation

    DOE Patents [OSTI]

    Ryan, Patrick J.; Farha, Omar K.; Broadbelt, Linda J.; Snurr, Randall Q.; Bae, Youn-Sang

    2014-07-22

    Metal-organic framework (MOF) materials are provided and are selectively adsorbent to xenon (Xe) over another noble gas such as krypton (Kr) and/or argon (Ar) as a result of having framework voids (pores) sized to this end. MOF materials having pores that are capable of accommodating a Xe atom but have a small enough pore size to receive no more than one Xe atom are desired to preferentially adsorb Xe over Kr in a multi-component (Xe--Kr mixture) adsorption method. The MOF material has 20% or more, preferably 40% or more, of the total pore volume in a pore size range of 0.45-0.75 nm which can selectively adsorb Xe over Kr in a multi-component Xe--Kr mixture over a pressure range of 0.01 to 1.0 MPa.

  9. Metal-organic frameworks for Xe/Kr separation

    DOE Patents [OSTI]

    Ryan, Patrick J.; Farha, Omar K.; Broadbelt, Linda J.; Snurr, Randall Q.; Bae, Youn-Sang

    2013-08-27

    Metal-organic framework (MOF) materials are provided and are selectively adsorbent to xenon (Xe) over another noble gas such as krypton (Kr) and/or argon (Ar) as a result of having framework voids (pores) sized to this end. MOF materials having pores that are capable of accommodating a Xe atom but have a small enough pore size to receive no more than one Xe atom are desired to preferentially adsorb Xe over Kr in a multi-component (Xe--Kr mixture) adsorption method. The MOF material has 20% or more, preferably 40% or more, of the total pore volume in a pore size range of 0.45-0.75 nm which can selectively adsorb Xe over Kr in a multi-component Xe--Kr mixture over a pressure range of 0.01 to 1.0 MPa.

  10. Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals

    SciTech Connect (OSTI)

    Wang, Lisa J.; Deng, Hexiang; Furukawa, Hiroyasu; Gándara, Felipe; Cordova, Kyle E.; Peri, Dani; Yaghi, Omar M.

    2014-06-16

    Metal–organic frameworks (MOFs) containing more than two types of metal ions mixed within one secondary building unit are studied.

  11. Metal-Organic Frameworks Capture CO2 From Coal Gasification Flue Gas |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Metal-Organic Frameworks Capture CO2 From Coal Gasification Flue Gas

  12. High Methane Storage Capacity in Aluminum Metal-Organic Frameworks (MOFs)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome High Methane Storage Capacity in Aluminum Metal-Organic Frameworks (MOFs)

  13. Ab initio Carbon Capture in Open-Site Metal Organic Frameworks | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ab initio Carbon Capture in Open-Site Metal Organic Frameworks

  14. Minute-MOFs: Ultrafast Synthesis of M2(dobpdc) Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    from Divalent Metal Oxide Colloidal Nanocrystals | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Minute-MOFs: Ultrafast Synthesis of M2(dobpdc) Metal-Organic Frameworks from Divalent Metal Oxide Colloidal Nanocrystals Previous Next List Maserati, Lorenzo; Meckler, Stephen M.; Li, Changyi; and Helms, Brett A. Minute-MOFs: Ultrafast Synthesis of M2(dobpdc) Metal-Organic Frameworks from Divalent Metal Oxide Colloidal Nanocrystals. Chem. Mater., ASAP (2016).

  15. High-Throughput Methodology for Discovery of Metal-Organic Frameworks...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Frameworks with a High Binding Energy (New Joint UC-BerkeleySymyx DoDDLA Project) (presentation) High-Throughput Methodology for Discovery of Metal-Organic Frameworks with ...

  16. Metal-organic framework materials based on icosahedral boranes and carboranes

    DOE Patents [OSTI]

    Mirkin, Chad A.; Hupp, Joseph T.; Farha, Omar K.; Spokoyny, Alexander M.; Mulfort, Karen L.

    2010-11-02

    Disclosed herein are metal-organic frameworks of metals and boron rich ligands, such as carboranes and icosahedral boranes. Methods of synthesizing and using these materials in gas uptake are disclosed.

  17. BrĂžnsted Acidity in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome BrĂžnsted Acidity in Metal-Organic Frameworks Previous Next List Jiang, Juncong and Yaghi, Omar, M. Bronsted Acidity in Metal-Organic Frameworks. Chem. Rev., 115, 6966-6997 (2015). DOI: 10.1021/acs.chemrev.5b00221 Bronsted Acidity in MOFs

  18. Metal Insertion in a Microporous Metal-Organic Framework Lined with 2,2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    '-Bipyridine | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Metal Insertion in a Microporous Metal-Organic Framework Lined with 2,2 '-Bipyridine Previous Next List E. D. Bloch, D. Britt, C. Lee, C. J. Doonan, F. J. Uribe-Romo, H. Furukawa, J. R. Long, and O. M. Yaghi, J. Am. Chem. Soc. 132 (41), 14382 (2010) DOI: 10.1021/ja106935d Abstract: Reaction of AlCl3*6H2O with 2,2'-bipyridine-5,5'-dicarboxylic acid (H2bpydc) affords Al(OH)(bpydc) (1, MOF-253), the

  19. Noble Gas Adsorption in Metal-Organic Frameworks Containing Open Metal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sites | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Noble Gas Adsorption in Metal-Organic Frameworks Containing Open Metal Sites Previous Next List John J. Perry , IV, Stephanie L. Teich-McGoldrick, Scott T. Meek, Jeffery A. Greathouse, Maciej Haranczyk, and Mark D. Allendorf, J. Phys. Chem. C, 118, 11685-11698 (2014) DOI: 10.1021/jp501495f jp-2014-01495f_0007 Abstract: The adsorption of noble gases (Ar, Kr, Xe, and Rn) and N2 by a diverse range of

  20. Methods for associating or dissociating guest materials with a metal organic framework, systems for associating or dissociating guest materials within a series of metal organic frameworks, thermal energy transfer assemblies, and methods for transferring thermal energy

    DOE Patents [OSTI]

    McGrail, B. Peter; Brown, Daryl R.; Thallapally, Praveen K.

    2014-08-05

    Methods for releasing associated guest materials from a metal organic framework are provided. Methods for associating guest materials with a metal organic framework are also provided. Methods are provided for selectively associating or dissociating guest materials with a metal organic framework. Systems for associating or dissociating guest materials within a series of metal organic frameworks are provided. Thermal energy transfer assemblies are provided. Methods for transferring thermal energy are also provided.

  1. The Chemistry and Applications of Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Chemistry and Applications of Metal-Organic Frameworks Previous Next List Hiroyasu Furukawa, Kyle E. Cordova, Michael O'Keeffe, Omar M. Yaghi, Science, 341, 1230444 (2013) DOI: 10.1126/science.1230444 Abstract: Crystalline metal-organic frameworks (MOFs) are formed by reticular synthesis, which creates strong bonds between inorganic and organic units. Careful selection of MOF constituents can yield crystals of ultrahigh

  2. L-Aspartate Links for Stable Sodium Metal-Organic Frameworks | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome L-Aspartate Links for Stable Sodium Metal-Organic Frameworks Previous Next List Siman, Peter; Trickett, Christopher A.; Furukawa, Hiroyasu; and Yaghi, Omar M. L-Aspartate Links for Stable Sodium Metal-Organic Frameworks. Chem. Comm., 51, 17463-17466 (2015). DOI: 10.1039/c5cc07578e L-Aspartate Abstract: Metal-organic frameworks (MOFs) based purely on sodium are rare, typically due to large numbers of coordinating solvent

  3. Tetratopic phenyl compounds, related metal-organic framework materials and post-assembly elaboration

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.

    2012-09-11

    Disclosed are tetratopic carboxylic acid phenyl for use in metal-organic framework compounds. These compounds are useful in catalysis, gas storage, sensing, biological imaging, drug delivery and gas adsorption separation.

  4. Tetratopic phenyl compounds, related metal-organic framework materials and post-assembly elaboration

    DOE Patents [OSTI]

    Farha, Omar K; Hupp, Joseph T

    2013-06-25

    Disclosed are tetratopic carboxylic acid phenyl for use in metal-organic framework compounds. These compounds are useful in catalysis, gas storage, sensing, biological imaging, drug delivery and gas adsorption separation.

  5. Rapidly assessing the activation conditions and porosity of metal-organic frameworks using thermogravimetric analysis

    SciTech Connect (OSTI)

    McDonald, TM; Bloch, ED; Long, JR

    2015-01-01

    A methodology utilizing a thermogravimetric analyzer to monitor propane uptake following incremental increases of the temperature is demonstrated as a means of rapidly identifying porous materials and determining the optimum activation conditions of metal-organic frameworks.

  6. Nitrogen/oxygen separations in metal-organic frameworks for clean fossil

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    fuel combustion | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Nitrogen/oxygen separations in metal-organic frameworks for clean fossil fuel combustion

  7. Novel Metal-Organic Frameworks | Center for Gas SeparationsRelevant to

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Clean Energy Technologies | Blandine Jerome Novel Metal-Organic Frameworks Previous Next List Close Jeffrey Long Omar Yaghi Omar Yaghi Hongcai (Joe) Zhou Hong-Cai (Joe) Zhou

  8. Separation of Hexane Isomers in a Metal-Organic Framework with...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels Previous Next List Zoey R. Herm, Brian M. Wiers, Jarad A. Mason, Jasper M. van Baten, Matthew R....

  9. Increasing the Stability of Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Increasing the Stability of Metal-Organic Frameworks Previous Next List Mathieu Bosch, Muwei Zhang, and Hong-Cai Zhou, Advances in Chemistry, 2014, 182327 (2014) DOI: 10.1155/2014/182327 182327.fig.005 Abstract: Metal-organic frameworks (MOFs) are a new category of advanced porous materials undergoing study by many researchers for their vast variety of both novel structures and potentially useful properties arising from them.

  10. Nickel(II) and Copper(I,II)-based Metal-Organic Frameworks Incorporating an

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Extended Trispyrazolate Linker | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Nickel(II) and Copper(I,II)-based Metal-Organic Frameworks Incorporating an Extended Trispyrazolate Linker Previous Next List Tabacaru, Aurel; Galli, Simona; Pettinari, Claudio; Masciocchi, Norberto; McDonald, Thomas M.; and Long, Jeffrey R. Nickel(II) and Copper(I,II)-based Metal-organic Frameworks Incorporating an Extended Trispyrazolate Linker. Cryst. Eng. Comm., 17,

  11. Carbon Dioxide Capture in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Carbon Dioxide Capture in Metal-Organic Frameworks Previous Next List Kenji Sumida , David L. Rogow , Jarad A. Mason , Thomas M. McDonald , Eric D. Bloch , Zoey R. Herm , Tae-Hyun Bae , and Jeffrey R. Long, Chem. Rev., 2012, 112 (2), pp 724-781 DOI: 10.1021/cr2003272 Journal Cover This article is part of the 2012 Metal-Organic Frameworks special issue

  12. Tuning the Topology and Functionality of Metal-Organic Frameworks by

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ligand Design | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Tuning the Topology and Functionality of Metal-Organic Frameworks by Ligand Design Previous Next List Dan Zhao, Daren J. Timmons, Daqiang Yuan, and Hong-Cai Zhou, Acc. Chem. Res., 2011, 44 (2), pp 123-133 DOI: 10.1021/ar100112y Abstract Image Abstract: Metal-organic frameworks (MOFs)-highly crystalline hybrid materials that combine metal ions with rigid organic ligands-have emerged as an

  13. Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Previous Next List A. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Nat Chem 4, 810-816 (2012) DOI: 10.1038/NCHEM.1432 no alt info Abstract During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case,

  14. Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular MOF-5

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Analogues Comprising Commercially Available Organic Molecules | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules Previous Next List R. L. Martin, L.-C. Lin, K. Jariwala, B. Smit, and M. Haranczyk, J Phys Chem C, 117, 12159-12167 (2013) DOI: 10.1021/jp401920y jp-2013-01920y_0010 Abstract Metal-organic frameworks (MOFs), a class

  15. Multirate delivery of multiple therapeutic agents from metal-organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    McKinlay, Alistair C.; Allan, Phoebe K.; Renouf, Catherine L.; Duncan, Morven J.; Wheatley, Paul S.; Warrender, Stewart J.; Dawson, Daniel; Ashbrook, Sharon E.; Gil, Barbara; Marszalek, Bartosz; et al

    2014-12-01

    The highly porous nature of metal-organic frameworks (MOFs) offers great potential for the delivery of therapeutic agents. Here, we show that highly porous metal-organic frameworks can be used to deliver multiple therapeutic agents—a biologically active gas, an antibiotic drug molecule, and an active metal ion—simultaneously but at different rates. The possibilities offered by delivery of multiple agents with different mechanisms of action and, in particular, variable timescales may allow new therapy approaches. Here, we show that the loaded MOFs are highly active against various strains of bacteria.

  16. Multirate delivery of multiple therapeutic agents from metal-organic frameworks

    SciTech Connect (OSTI)

    McKinlay, Alistair C.; Allan, Phoebe K.; Renouf, Catherine L.; Duncan, Morven J.; Wheatley, Paul S.; Warrender, Stewart J.; Dawson, Daniel; Ashbrook, Sharon E.; Gil, Barbara; Marszalek, Bartosz; Düren, Tina; Williams, Jennifer J.; Charrier, Cedric; Mercer, Derry K.; Teat, Simon J.; Morris, Russell E.

    2014-12-01

    The highly porous nature of metal-organic frameworks (MOFs) offers great potential for the delivery of therapeutic agents. Here, we show that highly porous metal-organic frameworks can be used to deliver multiple therapeutic agents—a biologically active gas, an antibiotic drug molecule, and an active metal ion—simultaneously but at different rates. The possibilities offered by delivery of multiple agents with different mechanisms of action and, in particular, variable timescales may allow new therapy approaches. Here, we show that the loaded MOFs are highly active against various strains of bacteria.

  17. Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks Previous Next List R. Poloni, B. Smit, and J. B. Neaton, J. Am. Chem. Soc. 134 (15), 6714 (2012) DOI: 10.1021/ja2118943 Abstract Image Abstract: Using density functional theory with a van der Waals-corrected functional, we elucidate how CO2 binds to a novel "BTT-type" metal-organic framework (MOF) featuring open metal centers. We

  18. "Heterogeneity within Order" in Metal-Organic Frameworks | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome "Heterogeneity within Order" in Metal-Organic Frameworks Previous Next List Hiroyasu Furukawa, Ulrich MĂŒller and Omar M. Yaghi, Angew. Chem. Int. Ed. 54, 3417-3430 (2015) DOI: 10.1002/anie.201410252 15-heteromofs Abstract: Metal-organic frameworks (MOFs) are constructed by linking inorganic units with organic linkers to make extended networks. Though more than 20 000 MOF structures have been reported most of

  19. Large-Pore Apertures in a Series of Metal-Organic Frameworks | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Pore Apertures in a Series of Metal-Organic Frameworks Previous Next List H. X. Deng, S. Grunder, K. E. Cordova, C. Valente, H. Furukawa, M. Hmadeh, F. Gandara, A. C. Whalley, Z. Liu, S. Asahina, H. Kazumori, M. O'Keeffe, O. Terasaki, J. F. Stoddart, and O. M. Yaghi, Science 336 (6084), 1018 (2012) DOI: 10.1126/science.1220131 Fig. 1 Abstract: We report a strategy to expand the pore aperture of metal-organic frameworks

  20. Metal-Organic Frameworks Based on Previously Unknown Zr8/Hf Cubic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Clusters | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Metal-Organic Frameworks Based on Previously Unknown Zr8/Hf Cubic Clusters Previous Next List Dawei Feng, Hai-Long Jiang, Ying-Pin Chen, Zhi-Yuan Gu, Zhangwen Wei, and Hong-Cai Zhou, Inorg. Chem. 52, 12661-12667 (2013) DOI: 10.1021/ic4018536 Abstract Image Abstract: The ongoing study of zirconium- and hafnium-porphyrinic metal-organic frameworks (MOFs) led to the discovery of isostructural MOFs based

  1. CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks Previous Next List Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; and Smit, Berend. CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks. Chem. Sci., 6, 5177-5185 (2015). DOI: 10.1039/c5sc01828e CO2 induced phase

  2. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Electrocatalysts for Hydrogen Generation from Water | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation from Water Previous Next List Qin, Jun-Sheng; Du, Dong-Ying; Guan, Wei; Bo, Xiang-Jie; Li, Ya-Fei;Guo, Li-Ping; Su, Zhong-Min; Wang, Yuan-Yuan; Lan, Ya-Qian; and Zhou, Hong-Cai. Ultrastable Polymolybdate-Based Metal Organic Frameworks as Highly

  3. A nanotubular metal-organic framework with permanent porosity : structure analysis and gas sorption studies.

    SciTech Connect (OSTI)

    Ma, S.; Simmons, J. M.; Li, J. R.; Yuan, D.; Weng, W.; Liu, D. J.; Zhou, H. C.; Chemical Sciences and Engineering Division; Texas A&M Univ.; NIST

    2009-01-01

    A nanotubular metal-organic framework, PCN-19, was constructed based on a micro3-oxo-trinickel basic carboxylate secondary building unit (SBU) and the 9,10-anthracenedicarboxylate ligand; its permanent porosity was confirmed by N2 adsorption isotherms, and its H2 storage performances were evaluated under both low and high pressures at 77 K.

  4. Functional Mesoporous Metal-Organic Frameworks for the Capture of Heavy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal Ions and Size-Selective Catalysis | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Functional Mesoporous Metal-Organic Frameworks for the Capture of Heavy Metal Ions and Size-Selective Catalysis Previous Next List Qian-Rong Fang, Da-Qian Yuan, Julian Sculley, Jian-Rong Li, Zheng-Bo Han, and Hong-Cai Zhou, Inorg. Chem., 2010, 49 (24), pp 11637-11642 DOI: 10.1021/ic101935f Abstract Image Abstract: By using Zn4O(CO2)6 as secondary building units (SBUs)

  5. Understanding Trends in CO2 adsorption in Metal-Organic Frameworks with

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Open-Metal Sites | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Understanding Trends in CO2 adsorption in Metal-Organic Frameworks with Open-Metal Sites Previous Next List Roberta Poloni, Kyuho Lee, Robert F. Berger, Berend Smit, and Jeffrey B. Neaton, J. Phys. Chem. Lett., 5, 861-865 (2014) DOI: 10.1021/jz500202x Abstract Image Abstract: Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study and explain

  6. Separation of polar compounds using a flexible metal-organic framework

    SciTech Connect (OSTI)

    Motkuri, Radha K.; Thallapally, Praveen K.; Annapureddy, Harsha V.; Dang, Liem X.; Krishna, Rajamani; Nune, Satish K.; Fernandez, Carlos A.; Liu, Jian; McGrail, B. Peter

    2015-01-01

    A flexible metal-organic framework constructed from a flexible linker is shown to possess the capability of separating mixtures of polar compounds by exploiting the differences in the saturation capacities of the constituents. The separation possibilities with the flexible MOF include mixtures of propanol isomers, and various azeotropes. Transient breakthrough simulations show that these sorption-based separations are in favor of the component with higher saturation capacity.

  7. When Metal Organic Frameworks Turn into One-Dimensional Magnets | U.S. DOE

    Office of Science (SC) Website

    Office of Science (SC) When Metal Organic Frameworks Turn into One-Dimensional Magnets Basic Energy Sciences (BES) BES Home About Research Facilities Science Highlights Benefits of BES Funding Opportunities Basic Energy Sciences Advisory Committee (BESAC) Community Resources Contact Information Basic Energy Sciences U.S. Department of Energy SC-22/Germantown Building 1000 Independence Ave., SW Washington, DC 20585 P: (301) 903-3081 F: (301) 903-6594 E: Email Us More Information » 10.01.14

  8. Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Coordination Sites | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites Previous Next List E. D. Bloch, W. L. Queen, R. Krishna, J. M. Zadrozny, C. M. Brown, and J. R. Long, Science 335 (6076), 1606 (2012) DOI: 10.1126/science.1217544 Fig. 1 Abstract: The energy costs associated with large-scale industrial separation of light hydrocarbons by cryogenic distillation could

  9. Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks Previous Next List Thomas M. McDonald, Jarad A. Mason, Xueqian Kong, Eric D. Bloch, David Gygi, Alessandro Dani, Valentina CrocellĂ , Filippo Giordanino, Samuel O. Odoh, Walter S. Drisdell, Bess Vlaisavljevich, Allison L. Dzubak, Roberta Poloni, Sondre K. Schnell, Nora Planas, Kyuho Lee, Tod Pascal, Liwen F. Wan, David Prendergast, Jeffrey B. Neaton,

  10. Probing Adsorption Interactions In Metal-Organic Framework Using X-ray

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Spectroscopy | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Probing Adsorption Interactions In Metal-Organic Framework Using X-ray Spectroscopy Previous Next List Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Jeffrey R. Long, Berend Smit, Jeffrey B. Neaton, David Prendergast, Jeffrey B. Kortright, J. Am. Chem. Soc., 135, 18183-18190 (2013) DOI: 10.1021/ja408972f Abstract: We explore the local electronic signatures of molecular adsorption at

  11. Recent advances in carbon dioxide capture with metal-organic frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Recent advances in carbon dioxide capture with metal-organic frameworks Previous Next List Yangyang Liu, Zhiyong U. Wang, Hong-Cai Zhou, Greenhouse Gas Sci Technol, 2: 239-259, 2012 DOI: 10.1002/ghg.1296 Abstract: Uncontrolled massive release of the primary greenhouse gas carbon dioxide (CO2) into atmosphere from anthropogenic activities poses a big threat and adversely affects our global climate and natural

  12. Robust Metal-Organic Framework with An Octatopic Ligand for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Adsorption and Separation: Combined Characterization by Experiments and Molecular Simulation | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Robust Metal-Organic Framework with An Octatopic Ligand for Gas Adsorption and Separation: Combined Characterization by Experiments and Molecular Simulation Previous Next List Wenjuan Zhuang, Daqiang Yuan, Dahuan Liu, Chongli Zhong, Jian-Rong Li, and Hong-Cai Zhou, Chem. Mater., 2012, 24 (1), pp 18-25 DOI:

  13. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Systematic Density Functional Theory Study for Rational Design | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Previous Next List Kyuho Lee, Joshua D. Howe, Li-Chiang Lin, Berend Smit, and Jeffrey B. Neaton, Chem. Mater. 27, 668-678 (2015) DOI: 10.1021/cm502760q Abstract: Using density functional theory, we systematically

  14. Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Water Adsorption in Porous Metal-Organic Frameworks and Related Materials Previous Next List Hiroyasu Furukawa, Felipe GĂĄndara, Yue-Biao Zhang, Juncong Jiang, Wendy L. Queen, Matthew R. Hudson, and Omar M. Yaghi, J. Am. Chem. Soc., 136, 4369-4381 (2014) DOI: 10.1021/ja500330a Abstract Image Abstract: Water adsorption in porous materials is important for many applications such as dehumidification, thermal

  15. Metal-Organic Frameworks for the Separation of O2 from Air - Energy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Innovation Portal Industrial Technologies Industrial Technologies Find More Like This Return to Search Metal-Organic Frameworks for the Separation of O2 from Air Sandia National Laboratories Contact SNL About This Technology Publications: PDF Document Publication Market Sheet (340 KB) <br type="_moz" /> Mesoporous cages in MOF for O<sub>2</sub><br type="_moz" /> Mesoporous cages in MOF for O2 Technology Marketing Summary Pure molecular oxygen is

  16. CO2 Capture by Metal-Organic Frameworks with van der Waals Density

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Functionals | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals Previous Next List R. Poloni, B. Smit, and J. B. Neaton, J. Phys. Chem. A 116 (20), 4957 (2012) DOI: 10.1021/jp302190v Abstract Image Abstract We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO2 within two distinct

  17. Computational screening of porous metal-organic frameworks and zeolites for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the removal of SO2 and NOx from flue gases | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases Previous Next List Weizhen Sun, Li-Chiang Lin, Xuan Peng and Berend Smit, AIChE J., 60, 2314-2323 (2014) DOI: 10.1002/aic.14467 Abstract: SO2 and NOx are principal pollutants in the atmosphere due to their harmful impact on human health and

  18. Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Encapsulation | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme Encapsulation Previous Next List Dawei Feng, Tian-Fu Liu, Jie Su, Mathieu Bosch, Zhangwen Wei, Wei Wan, Daqiang Yuan, Ying-Pin Chen, Xuan Wang, Kecheng Wang, Xizhen Lian, Zhi-Yuan Gu, Jihye Park, Xiaodong Zou & Hong-Cai Zhou, Nature Communications 6, 5979 (2015) DOI: 10.1038/ncomms6979 179 Abstract: Enzymatic

  19. Symmetry-Guided Synthesis of Highly Porous Metal-Organic Frameworks with

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Fluorite Topology | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Symmetry-Guided Synthesis of Highly Porous Metal-Organic Frameworks with Fluorite Topology Previous Next List Muwei Zhang, Ying-Pin Chen, Mathieu Bosch, Thomas Gentle III, Kecheng Wang, Dawei Feng, Zhiyong U. Wang, Hong-Cai Zhou, Angew. Chem. Int. Ed., 53, 815-818 (2014) DOI: 10.1002/anie.201307340 nfig001.gif Abstract: Two stable, non-interpenetrated MOFs, PCN-521 and PCN-523, were

  20. Tuning the Formations of Metal-Organic Frameworks by Modification of

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ratio of Reactant, Acidity of Reaction System, and Use of a Secondary Ligand | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Tuning the Formations of Metal-Organic Frameworks by Modification of Ratio of Reactant, Acidity of Reaction System, and Use of a Secondary Ligand Previous Next List Qian Gao, Ya-Bo Xie, Jian-Rong Li, Da-Qiang Yuan, Audrey A. Yakovenko, Ji-Hong Sun, and Hong-Cai Zhou, Cryst. Growth Des., 2012, 12 (1), pp 281-288 DOI: 10.1021/cg201059d

  1. Metal-Organic Frameworks for Removal of Xe and Kr from Nuclear Fuel Reprocessing Plants

    SciTech Connect (OSTI)

    Liu, Jian; Thallapally, Praveen K.; Strachan, Denis M.

    2012-08-07

    Removal of Xenon (Xe) and Krypton (Kr) from in parts per million (ppm) levels were demonstrated for the first time using two well known metal-organic frameworks (MOFs), HKUST-1 and Ni/DOBDC. Results of an activated carbon were also included for comparison. Ni/DOBDC has higher Xe/Kr selectivities than those of the activated carbon. Moreover, results show that the Ni/DOBDC and HKUST-1 can selectively adsorb Xe and Kr from air even at 1000 ppm concentration. This shows a promising future for MOFs in a radioactive nuclides separation from spent fuel.

  2. A Highly Porous and Robust (3,3,4)-Connected Metal-Organic Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Assembled with a 90° Bridging-Angle Embedded Octacarboxylate Ligand | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Highly Porous and Robust (3,3,4)-Connected Metal-Organic Framework Assembled with a 90° Bridging-Angle Embedded Octacarboxylate Ligand Previous Next List Weigang Lu, Daqiang Yuan, Trevor A. Makal, Jian-Rong Li, Dr. Hong-Cai Zhou, Angew. Chem. Int. Ed., 51: 1580-1584 (2012) DOI: 10.1002/anie.201106615 Thumbnail image of graphical abstract

  3. A Highly Stable Porphyrinic Zirconium Metal-Organic Framework with shp-a

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Topology | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Highly Stable Porphyrinic Zirconium Metal-Organic Framework with shp-a Topology Previous Next List Dawei Feng, Zhi-Yuan Gu, Ying-Pin Chen, Jihye Park, Zhangwen Wei, Yujia Sun, Mathieu Bosch, Shuai Yuan, and Hong-Cai Zhou, J. Am. Chem. Soc., 136, 17714-17717 (2014) DOI: 10.1021/ja510525s ja-2014-10525s_0005 Abstract: Through a kinetically controlled synthetic process, we synthesized PCN-223, a new

  4. Lithium inclusion in indium metal-organic frameworks showing increased surface area and hydrogen adsorption

    SciTech Connect (OSTI)

    Bosch, Mathieu; Zhang, Muwei; Feng, Dawei; Yuan, Shuai; Wang, Xuan [Department of Chemistry, Texas A and M University, College Station, Texas 77842 (United States); Chen, Ying-Pin [Department of Materials Science and Engineering, Texas A and M University, College Station, Texas 77842 (United States); Zhou, Hong-Cai, E-mail: zhou@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77842 (United States); Department of Materials Science and Engineering, Texas A and M University, College Station, Texas 77842 (United States)

    2014-12-01

    Investigation of counterion exchange in two anionic In-Metal-Organic Frameworks (In-MOFs) showed that partial replacement of disordered ammonium cations was achieved through the pre-synthetic addition of LiOH to the reaction mixture. This resulted in a surface area increase of over 1600% in (Li [In(1,3 ? BDC){sub 2}]){sub n} and enhancement of the H{sub 2} uptake of approximately 275% at 80?000 Pa at 77 K. This method resulted in frameworks with permanent lithium content after repeated solvent exchange as confirmed by inductively coupled plasma mass spectrometry. Lithium counterion replacement appears to increase porosity after activation through replacement of bulkier, softer counterions and demonstrates tuning of pore size and properties in MOFs.

  5. Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework

    SciTech Connect (OSTI)

    Cantu Cantu, David; McGrail, B. Peter; Glezakou, Vassiliki Alexandra

    2014-11-25

    Based on density functional theory calculations and simulation, a detailed mechanism is presented on the formation of the secondary building unit (SBU) of MIL-101, a chromium terephthalate metal-organic framework (MOF). SBU formation is key to MOF nucleation, the rate-limiting step in the formation process of many MOFs. A series of reactions that lead to the formation of the SBU of MIL-101 is proposed in this work. Initial rate-limiting reactions form the metal cluster with three chromium (III) atoms linked to a central bridging oxygen. Terephthalate linkers play a key role as chromium (III) atoms are joined to linker carboxylate groups prior to the placement of the central bridging oxygen. Multiple linker addition reactions, which follow in different paths due to structural isomers, are limited by the removal of water molecules in the first chromium coordination shell. The least energy path is identified were all linkers on one face of the metal center plane are added first. A simple kinetic model based on transition state theory shows the rate of secondary building unit formation similar to the rate metal-organic framework nucleation. The authors are thankful to Dr. R. Rousseau for a critical reading of the manuscript. This research would not have been possible without the support of the Office of Fossil Energy, U.S. Department of Energy. This research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and the PNNL Institutional Computing (PIC) program located at Pacific Northwest National Laboratory.

  6. NMR relaxation and exchange in metal-organic frameworks for surface area screening

    SciTech Connect (OSTI)

    Chen, JJ; Mason, JA; Bloch, ED; Gygi, D; Long, JR; Reimer, JA

    2015-03-15

    We describe a robust screening technique that correlates the surface area of metal organic frameworks to the proton T-2 relaxation behavior of imbibed solvent at low field (13 MHz). In frameworks with small pore sizes (<1 nm) or strong solvent-framework interactions, diffusional exchange between the pore-confined and inter-particle solvent populations remains slow compared to the T-2 of the pore-confined solvent, allowing for a direct porosity analysis of the T-2 spectrum obtained from Laplace inversions. Increases in framework pore-size (>1 nm) lead to corresponding increases in the rate of solvent exchange, as confirmed by T-2 relaxation exchange (REXSY) experiments; increases in the pore size also increases the T-2 of the pore-confined solvent. The combination of these two effects results in comparable rates of relaxation and exchange, which precludes the direct analysis of Laplace inversions. Thus, two- and three-site kinetics models were applied to extract porosity from relaxation decays, thereby improving the utility of the porosity screening tool. (C) 2014 Elsevier Inc. All rights reserved.

  7. Separation of C2 Hydrocarbons by Porous Materials: Metal Organic Frameworks as Platform

    SciTech Connect (OSTI)

    Banerjee, Debasis; Liu, Jun; Thallapally, Praveen K.

    2014-12-22

    The effective separation of small hydrocarbon molecules (C1 – C4) is an important process for petroleum industry, determining the end price of many essential commodities in our daily lives. Current technologies for separation of these molecules rely on energy intensive fractional distillation processes at cryogenic temperature, which is particularly difficult because of their similar volatility. In retrospect, adsorptive separation using solid state adsorbents might be a cost effective alternative. Several types of solid state adsorbents (e.g. zeolite molecular sieves) were tested for separation of small hydrocarbon molecules as a function of pressure, temperature or vacuum. Among different types of plausible adsorbents, metal organic frameworks (MOFs), a class of porous, crystalline, inorganic-organic hybrid materials, is particularly promising. In this brief comment article, we discuss the separation properties of different types of solid state adsorbents, with a particular emphasis on MOF based adsorbents for separation of C2 hydrocarbon molecules.

  8. Anion Binding in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A; Bryantsev, Vyacheslav S.; Hay, Benjamin P.

    2006-01-01

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups has been synthesized and structurally analyzed by single-crystal X-ray diffraction to evaluate the efficacy of anion coordination by urea within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea{hor_ellipsis}urea self-association is decreased by strengthening the intramolecular CH{hor_ellipsis}O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N'-bis(m-pyridyl)urea (BPU) and N,N'-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded tapes compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO{sub 4}){sub 2}, ZnSO{sub 4}, Cu(NO{sub 3}){sub 2}, Cu(CF{sub 3}SO{sub 3}){sub 2}, AgNO{sub 3}, and AgSO{sub 3}CH{sub 3}. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion coordination by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate.

  9. Molecular mechanism of hydrocarbons binding to the metal–organic framework

    SciTech Connect (OSTI)

    Sun, Xiuquan; Wick, Collin D.; Thallapally, Praveen K.; McGrail, B. Peter; Dang, Liem X.

    2011-01-07

    The adsorption and diffusivity of methane, ethane, n-butane, n-hexane and cyclohexane in a metal organic framework (MOF) with the organic linker tetrakis[4-(carboxyphenyl)oxamethyl]methane, the metal salt, Zn2+, and organic pillar, 4,4’-bipyridin was studied using molecular dynamics simulations. For the n-alkanes, the longer the chain, the lower the free energy of adsorption, which was attributed to a greater number of contacts between the alkane and MOF. Cyclohexane had a slightly higher adsorption free energy than n-hexane. Furthermore, for cyclo- and n-hexane, there were no significant differences in adsorption free energies between systems with low to moderate loadings. The diffusivity of the n-alkanes was found to strongly depend on chain length with slower diffusion for longer chains. Cyclohexane had no effective diffusion, suggesting that the selectivity the MOF has towards n-hexane over cyclohexane is the result of kinetics instead of energetics. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

  10. Metal-Organic Framework Thin Films as Stationary Phases in Microfabricated Gas-Chromatography Columns.

    SciTech Connect (OSTI)

    Read, Douglas; Sillerud, Colin Halliday

    2016-01-01

    The overarching goal of this project is to integrate Sandia's microfabricated gas-chromatography ( GC) columns with a stationary phase material that is capable of retaining high-volatility chemicals and permanent gases. The successful integration of such a material with GCs would dramatically expand the repertoire of detectable compounds for Sandia's various microanalysis systems. One such promising class of candidate materials is metal-organic frameworks (MOFs). In this report we detail our methods for controlled deposition of HKUST-1 MOF stationary phases within GC columns. We demonstrate: the chromatographic separation of natural gas; a method for determining MOF film thickness from chromatography alone; and the first-reported GC x GC separation of natural gas -- in general -- let alone for two disparate MOF stationary phases. In addition we determine the fundamental thermodynamic constant for mass sorption, the partition coefficient, for HKUST-1 and several light hydrocarbons and select toxic industrial chemicals.

  11. System and method for generating and/or screening potential metal-organic frameworks

    DOE Patents [OSTI]

    Wilmer, Christopher E; Leaf, Michael; Snurr, Randall Q; Farha, Omar K; Hupp, Joseph T

    2015-04-21

    A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.

  12. System and method for generating and/or screening potential metal-organic frameworks

    DOE Patents [OSTI]

    Wilmer, Christopher E; Leaf, Michael; Snurr, Randall Q; Farha, Omar K; Hupp, Joseph T

    2014-12-02

    A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.

  13. Collaborative Triple Framework Interpenetration and Immobilization of Open Metal Sites within a Microporous Mixed Metal-Organic Framework for Highly Selective Gas Adsorption

    SciTech Connect (OSTI)

    Zhang, Zhangjing; Xiang, Sheng-Chang; Hong, Kunlun; Das, Madhab; Arman, Hadi; Garcia, Maya; Mondal, Jalal; Chen, Banglin

    2012-01-01

    A three-dimensional triply interpenetrated mixed metal-organic framework, Zn{sub 2}(BBA){sub 2}(CuPyen) {center_dot} G{sub x} (M'MOF-20; BBA = biphenyl-4,4'-dicarboxylate; G = guest solvent molecules), of primitive cubic net was obtained through the solvothermal reaction of Zn(NO{sub 3}){sub 2}, biphenyl-4,4'-dicarboxylic acid, and the salen precursor Cu(PyenH{sub 2})(NO{sub 3}){sub 2} by a metallo-ligand approach. The triple framework interpenetration has stabilized the framework in which the activated M'MOF-20a displays type-I N{sub 2} gas sorption behavior with a Langmuir surface area of 62 m{sup 2} g{sup -1}. The narrow pores of about 3.9 {angstrom} and the open metal sites on the pore surfaces within M'MOF-20a collaboratively induce its highly selective C{sub 2}H{sub 2}/CH{sub 4} and CO{sub 2}/CH{sub 4} gas separation at ambient temperature.

  14. Sulfation of metal-organic framework: Opportunities for acid catalysis and proton conductivity

    SciTech Connect (OSTI)

    Goesten, M.G.; Stavitski, E.; Juan-Alcaniz, J.; Ramos-Fernandez, E.V.; Sai Sankar Gupta, K.B.; van Bekkum, H.; Gascon, J. and Kapteijn, F.

    2011-05-24

    A new post-functionalization method for metal-organic frameworks (MOFs) has been developed to introduce acidity for catalysis. Upon treatment with a mixture of triflic anhydride and sulfuric acid, chemically stable MOF structures MIL-101(Cr) and MIL-53(Al) can be sulfated, resulting in a Broensted sulfoxy acid group attached to up to 50% of the aromatic terephthalate linkers of the structure. The sulfated samples have been extensively characterized by solid-state NMR, XANES, and FTIR spectroscopy. The functionalized acidic frameworks show catalytic activity similar to that of acidic polymers like Nafion{reg_sign} display in the esterification of n-butanol with acetic acid (TOF {approx} 1 min{sup -1} {at} 343 K). Water adsorbs strongly up to 4 molecules per sulfoxy acid group, and an additional 2 molecules are taken up at lower temperatures in the 1-D pore channels of S-MIL-53(Al). The high water content and Broensted acidity provide the structure S-MIL-53(Al) a high proton conductivity up to moderate temperatures.

  15. Interpenetrating metal-organic frameworks formed by self-assembly of tetrahedral and octahedral building blocks

    SciTech Connect (OSTI)

    Lu Yongming; Lan Yaqian; Xu Yanhong; Su Zhongmin; Li Shunli; Zang Hongying; Xu Guangjuan

    2009-11-15

    To investigate the relationship between topological types and molecular building blocks (MBBs), we have designed and synthesized a series of three-dimensional (3D) interpenetrating metal-organic frameworks based on different polygons or polyhedra under hydrothermal conditions, namely [Cd(bpib){sub 0.5}(L{sup 1})] (1), [Cd(bpib){sub 0.5}(L{sup 2})].H{sub 2}O (2), [Cd(bpib){sub 0.5}(L{sup 3})] (3) and [Cd(bib){sub 0.5}(L{sup 1})] (4), where bpib=1,4-bis(2-(pyridin-2-yl)-1H-imidazol-1-yl)butane, bib=1,4-bis(1H-imidazol-1-yl)butane, H{sub 2}L{sup 1}=4-(4-carboxybenzyloxy)benzoic acid, H{sub 2}L{sup 2}=4,4'-(ethane-1,2-diylbis(oxy))dibenzoic acid and H{sub 2}L{sup 3}=4,4'-(1,4-phenylenebis(methylene))bis(oxy)dibenzoic acid, respectively. Their structures have been determined by single crystal X-ray diffraction analyses and further characterized by elemental analyses, IR spectra, and thermogravimetric (TG) analyses. Compounds 1-3 display alpha-Po topological nets with different degrees of interpenetration based on the similar octahedral [Cd{sub 2}(-COO){sub 4}] building blocks. Compound 4 is a six-fold interpenetrating diamondoid net based on tetrahedral MBBs. By careful inspection of these structures, we find that various carboxylic ligands and N-donor ligands with different coordination modes and conformations, and metal centers with different geometries are important for the formation of the different MBBs. It is believed that different topological types lie on different MBBs with various polygons or polyhedra. Such as four- and six-connected topologies are formed by tetrahedral and octahedral building blocks. In addition, with the increase of carboxylic ligands' length, the degrees of interpenetration have been changed in the alpha-Po topological nets. And the luminescent properties of these compounds have been investigated in detail. - Graphical abstract: A series of three-dimensional interpenetrating metal-organic frameworks based on different polygons or polyhedra has been synthesized. The crystal structures and topological analysis of these compounds, along with a systematic investigation of the relationship between topological types and molecular building blocks, will be discussed.

  16. Anion Coordination in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav; Hay, Benjamin P.

    2005-12-15

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups have been designed, synthesized, and structurally analyzed by single crystal X-ray diffraction to evaluate the efficacy of anion binding within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea???urea self-association is decreased by strengthening the intramolelcular CH???O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N?-bis(m-pyridyl)urea (BPU) and N,N?-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded chains compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO4)2, ZnSO4, Cu(NO3)2, Cu(CF3SO3)2, AgNO3 and AgSO3CH3. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion binding by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate. This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy, under contract number DE-AC05-00OR22725 with Oak Ridge National Laboratory (managed by UT-Battelle, LLC), and performed at Oak Ridge National laboratory and Pacific Northwest National Laboratory (managed by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830). This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research located at the Pacific Northwest National Laboratory.

  17. Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

    SciTech Connect (OSTI)

    Furukawa, H; Gandara, F; Zhang, YB; Jiang, JC; Queen, WL; Hudson, MR; Yaghi, OM

    2014-03-19

    Water adsorption in porous materials is important for many applications such as dehumidification, thermal batteries, and delivery of drinking water in remote areas. In this study, we have identified three criteria for achieving high performing porous materials for water adsorption. These criteria deal with condensation pressure of water in the pores, uptake capacity, and recyclability and water stability of the material. In search of an excellently performing porous material, we have studied and compared the water adsorption properties of 23 materials, 20 of which are metal organic frameworks (MOFs). Among the MOFs are 10 zirconium(IV) MOFs with a subset of these, MOF-801-SC (single crystal form), -802, -805, -806, -808, -812, and -841 reported for the first time. MOF-801-P (microcrystalline powder form) was reported earlier and studied here for its water adsorption properties. MOF-812 was only made and structurally characterized but not examined for water adsorption because it is a byproduct of MOF-841 synthesis. All the new zirconium MOFs are made from the Zr6O4(OH)(4)(-CO2)(n) secondary building units (n = 6, 8, 10, or 12) and variously shaped carboxyl organic linkers to make extended porous frameworks. The permanent porosity of all 23 materials was confirmed and their water adsorption measured to reveal that MOF-801-P and MOF-841 are the highest performers based on the three criteria stated above; they are water stable, do not lose capacity after five adsorption/desorption cycles, and are easily regenerated at room temperature. An X-ray single-crystal study and a powder neutron diffraction study reveal the position of the water adsorption sites in MOF-801 and highlight the importance of the intermolecular interaction between adsorbed water molecules within the pores.

  18. Design and Synthesis of Novel Porous Metal-Organic Frameworks (MOFs) Toward High Hydrogen Storage Capacity

    SciTech Connect (OSTI)

    Mohamed, Eddaoudi; Zaworotko, Michael; Space, Brian; Eckert, Juergen

    2013-05-08

    Statement of Objectives: 1. Synthesize viable porous MOFs for high H2 storage at ambient conditions to be assessed by measuring H2 uptake. 2. Develop a better understanding of the operative interactions of the sorbed H2 with the organic and inorganic constituents of the sorbent MOF by means of inelastic neutron scattering (INS, to characterize the H2-MOF interactions) and computational studies (to interpret the data and predict novel materials suitable for high H2 uptake at moderate temperatures and relatively low pressures). 3. Synergistically combine the outcomes of objectives 1 and 2 to construct a made-to-order inexpensive MOF that is suitable for super H2 storage and meets the DOE targets - 6% H2 per weight (2kWh/kg) by 2010 and 9% H2 per weight (3kWh/kg) by 2015. The ongoing research is a collaborative experimental and computational effort focused on assessing H2 storage and interactions with pre-selected metal-organic frameworks (MOFs) and zeolite-like MOFs (ZMOFs), with the eventual goal of synthesizing made-to-order high H2 storage materials to achieve the DOE targets for mobile applications. We proposed in this funded research to increase the amount of H2 uptake, as well as tune the interactions (i.e. isosteric heats of adsorption), by targeting readily tunable MOFs:

  19. Creating a Discovery Platform for Confined-Space Chemistry and Materials: Metal-Organic Frameworks.

    SciTech Connect (OSTI)

    Allendorf, Mark D.; Greathouse, Jeffery A.; Simmons, Blake

    2008-09-01

    Metal organic frameworks (MOF) are a recently discovered class of nanoporous, defect-free crystalline materials that enable rational design and exploration of porous materials at the molecular level. MOFs have tunable monolithic pore sizes and cavity environments due to their crystalline nature, yielding properties exceeding those of most other porous materials. These include: the lowest known density (91% free space); highest surface area; tunable photoluminescence; selective molecular adsorption; and methane sorption rivaling gas cylinders. These properties are achieved by coupling inorganic metal complexes such as ZnO4 with tunable organic ligands that serve as struts, allowing facile manipulation of pore size and surface area through reactant selection. MOFs thus provide a discovery platform for generating both new understanding of chemistry in confined spaces and novel sensors and devices based on their unique properties. At the outset of this project in FY06, virtually nothing was known about how to couple MOFs to substrates and the science of MOF properties and how to tune them was in its infancy. An integrated approach was needed to establish the required knowledge base for nanoscale design and develop methodologies integrate MOFs with other materials. This report summarizes the key accomplishments of this project, which include creation of a new class of radiation detection materials based on MOFs, luminescent MOFs for chemical detection, use of MOFs as templates to create nanoparticles of hydrogen storage materials, MOF coatings for stress-based chemical detection using microcantilevers, and %22flexible%22 force fields that account for structural changes in MOFs that occur upon molecular adsorption/desorption. Eight journal articles, twenty presentations at scientific conferences, and two patent applications resulted from the work. The project created a basis for continuing development of MOFs for many Sandia applications and succeeded in securing %242.75 M in funding from outside agencies to continue the research. 3

  20. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage

    SciTech Connect (OSTI)

    Borah, B; Zhang, HD; Snurr, RQ

    2015-03-03

    Diffusion of methane, ethane, propane and n-butane was studied within the micropores of several metal organic frameworks (MOFs) of varying topologies, including the MOFs PCN-14, NU-125, NU-1100 and DUT-49. Diffusion coefficients of the pure components, as well as methane/ethane, methane/ propane and methane/butane binary mixtures, were calculated using molecular dynamics simulations to understand the effect of the longer alkanes on uptake of natural gas in MOB. The calculated self diffusion coefficients of all four components are on the order of 10(-8) m(2)/s. The diffusion coefficients of the pure components decrease as a function of chain length in all of the MOFs studied and show different behaviour as a function of loading in different MOB. The self-diffusivities follow the trend DPCN-14 < DNU-125 approximate to DNU-1100 < DDUT-49, which is exactly the reverse order of the densities of the MOFs: PCN-14 > NU-125 approximate to NU-1100 > DUT-49. By comparing the diffusion of pure methane and methane mixtures vvith the higher alkancs, it is observed that the diffusivity of methane is unaffected by the presence of the higher alkanes in the MOFs considered, indicating that the diffusion path of methane is not blocked by the higher alkanes present in natural gas. (C) 2014 Elsevier Ltd. All rights reserved.

  1. Carborane-Based Metal-Organic Framework with High Methane and Hydrogen Storage Capacities

    SciTech Connect (OSTI)

    Kennedy, RD; Krungleviciute, V; Clingerman, DJ; Mondloch, JE; Peng, Y; Wilmer, CE; Sarjeant, AA; Snurr, RQ; Hupp, JT; Yildirim, T; Farha, OK; Mirkin, CA

    2013-09-10

    A Cu-carborane-based metal organic framework (MOF), NU-135, which contains a quasi-spherical para-carborane moiety, has been synthesized and characterized. NU-135 exhibits a pore volume of 1.02 cm(3)/g and a gravimetric BET surface area of ca. 2600 m(2)/g, and thus represents the first highly porous carborane-based MOF. As a consequence of the, unique geometry of the carborane unit, NU-135 has a very high volumetric BET surface area of ca. 1900 m(2)/cm(3). CH4, CO2, and H-2 adsorption isotherms were measured over a broad range of pressures and temperatures and are in good agreement with computational predictions. The methane storage capacity of NU-135 at 35 bar and 298 K is ca. 187 v(STP)/v. At 298 K, the pressure required to achieve a methane storage density comparable to that of a compressed natural gas (CNG) tank pressurized to 212 bar, which is a typical storage pressure, is only 65 bar. The methane working capacity (5-65 bar) is 170 v(STP)/v. The volumetric hydrogen storage capacity at 55 bar and 77 K is 49 g/L. These properties are comparable to those of current record holders in the area of methane and hydrogen storage. This initial example lays the groundwork for carborane-based materials with high surface areas.

  2. Formation of a new archetypal Metal-Organic Framework from a simple monatomic liquid

    SciTech Connect (OSTI)

    Metere, Alfredo Oleynikov, Peter; Dzugutov, Mikhail; O’Keeffe, Michael

    2014-12-21

    We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its structure analysis demonstrates that the crystal can be described by a net with a topology that belongs to the class of topologies characteristic of the Metal-Organic Frameworks (MOFs). The observed net is new, and it is now included in the Reticular Chemistry Structure Resource database. The observation that a net topology characteristic of MOF crystals, which are known to be formed by a coordination-driven self-assembly process, can be reproduced by a thermodynamically stable configuration of a simple single-component system of particles opens a possibility of using these models in studies of MOF nets. It also indicates that structures with MOF topology, as well as other low-density porous crystalline structures can possibly be produced in colloidal systems of spherical particles, with an appropriate tuning of interparticle interaction.

  3. Lewis Acid-Base Interactions between Polysulfides and Metal Organic Framework in Lithium Sulfur Batteries

    SciTech Connect (OSTI)

    Zheng, Jianming; Tian, Jian; Wu, Dangxin; Gu, Meng; Xu, Wu; Wang, Chong M.; Gao, Fei; Engelhard, Mark H.; Zhang, Jiguang; Liu, Jun; Xiao, Jie

    2014-04-04

    Lithium-sulfur (Li-S) battery is one of the most promising energy storage systems because of its high specific capacity of 1675 mAh g-1 based on sulfur. However, the rapid capacity degradation, mainly caused by polysulfide dissolution, remains a significant challenge prior to practical applications. Here, we report a novel Ni-based metal organic framework (Ni-MOF), Ni6(BTB)4(BP)3 (BTB = benzene-1,3,5-tribenzoate and BP = 4,4?-bipridyl), that can remarkably immobilize polysulfides within the cathode structure through physical and chemical interactions at the molecular level. The capacity retention achieves up to 89% after 100 cycles at 0.1 C. The interwoven mesopores (~2.8 nm) and micropores (~1.4 nm) of Ni-MOF firstly provide an ideal matrix to confine polysulfides. Additionally, the strong interactions between Lewis acidic Ni(II) center and the polysulfides base significantly slow down the migration of soluble polysulfides out of the pores, which leads to the excellent cycling performance of Ni-MOF/S composite.

  4. A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks

    SciTech Connect (OSTI)

    Annapureddy, Harsha Vardhan Reddy; Nune, Satish K.; Motkuri, Radha K.; McGrail, B. Peter; Dang, Liem X.

    2015-01-23

    Computational studies on nanofluids composed of metal organic frameworks (MOFs) were performed using molecular modeling techniques. Grand Canonical Monte Carlo (GCMC) simulations were used to study adsorption behavior of 1,1,1,3,3-pentafluoropropane (R-245fa) in a MIL-101 MOF at various temperatures. To understand the stability of the nanofluid composed of MIL-101 particles, we performed molecular dynamics simulations to compute potentials of mean force between hypothetical MIL-101 fragments terminated with two different kinds of modulators in R-245fa and water. Our computed potentials of mean force results indicate that the MOF particles tend to disperse better in water than in R-245fa. The reasons for this observation were analyzed and discussed. Our results agree with experimental results indicating that the employed potential models and modeling approaches provide good description of molecular interactions and the reliabilities. Work performed by LXD was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Work performed by HVRA, SKN, RKM, and PBM was supported by the Office of Energy Efficiency and Renewable Energy, Geothermal Technologies Program. Pacific Northwest National Laboratory is a multiprogram national laboratory operated for DOE by Battelle.

  5. Composite Membranes for CO2 Capture: High Performance Metal Organic Frameworks/Polymer Composite Membranes for Carbon Dioxide Capture

    SciTech Connect (OSTI)

    2010-07-01

    IMPACCT Project: A team of six faculty members at Georgia Tech are developing an enhanced membrane by fitting metal organic frameworks, compounds that show great promise for improved carbon capture, into hollow fiber membranes. This new material would be highly efficient at removing CO2 from the flue gas produced at coal-fired power plants. The team is analyzing thousands of metal organic frameworks to identify those that are most suitable for carbon capture based both on their ability to allow coal exhaust to pass easily through them and their ability to select CO2 from that exhaust for capture and storage. The most suitable frameworks would be inserted into the walls of the hollow fiber membranes, making the technology readily scalable due to their high surface area. This composite membrane would be highly stable, withstanding the harsh gas environment found in coal exhaust.

  6. Development and Test Evaluations for Ni-DOBDC Metal Organic Framework (MOF) Engineered Forms

    SciTech Connect (OSTI)

    Troy G. Garn; Mitchell Greenhalgh

    2013-07-01

    A joint effort to prepare engineered forms of a Ni-DOBDC metal organic framework (MOF) was completed with contributions from PNNL, SNL and the INL. Two independent methods were used at INL and SNL to prepare engineered form (EF) sorbents from Ni-DOBDC MOF powder developed and prepared at PNNL. Xe and Kr capacity test evaluations were performed at ambient temperature with the cryostat experimental setup at INL. The initial INL EF MOF test results indicated a Xe capacity of 1.6 mmol/kg sorbent and no Kr capacity. A large loss of surface area also occurred during minimal testing rendering the INL EF MOF unusable. Four capacity tests were completed using the SNL EF MOF at ambient temperature and resulted in Xe capacities of 1.4, 4.2, 5.0 and 3.8 mmol/kg sorbent with no Kr capacity observed in any ambient temperature tests. Two additional capacity tests were performed at 240 K to further evaluate SNL EF MOF performance. Xe capacities of 50.7 and 49.3 mmol/kg of sorbent and Kr capacities of 0.77 and 0.69 mmol/kg of sorbent were obtained, respectively. Following the adsorption evaluations, the SNL EF MOF material had lost about 40 % of the initial mass and 40 % of the initial surface area. In general, the Xe capacity results at ambient temperature for the INL and SNL EF Ni-DOBDC MOF’s were lower than 9.8 mmol Xe/kg sorbent test results reported by INL in FY-12 using PNNL’s inital EF supplied material.

  7. A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A.; Hay, Benjamin P.

    2005-10-14

    A functional coordination polymer decorated with urea hydrogen-bonding donor groups has been designed for optional binding of sulfate; self-assembly of a tripodal tri-urea linker with Ag2SO4 resulted in the formation of a 1D metal-organic framework that encapsulated SO42- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host.

  8. A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A; Hay, Benjamin

    2005-01-01

    A functional coordination polymer decorated with urea hydrogen-bonding donor groups has been designed for optimal binding of sulfate; self-assembly of a tripodal tris-urea linker with Ag2SO4 resulted in the formation of a 1D metal - organic framework that encapsulates SO42- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host.

  9. Experimental Evidence Supported by Simulations of a Very High H{sub 2} Diffusion in Metal Organic Framework Materials

    SciTech Connect (OSTI)

    Salles, F.; Maurin, G.; Jobic, H.; Koza, M. M.; Llewellyn, P. L.; Devic, T.; Serre, C.; Ferey, G.

    2008-06-20

    Quasielastic neutron scattering measurements are combined with molecular dynamics simulations to extract the self-diffusion coefficient of hydrogen in the metal organic frameworks MIL-47(V) and MIL-53(Cr). We find that the diffusivity of hydrogen at low loading is about 2 orders of magnitude higher than in zeolites. Such a high mobility has never been experimentally observed before in any nanoporous materials, although it was predicted in carbon nanotubes. Either 1D or 3D diffusion mechanisms are elucidated depending on the chemical features of the MIL framework.

  10. A Biomimetic Approach to New Adsorptive Hydrogen Storage Metal-Organic Frameworks

    SciTech Connect (OSTI)

    Zhou, Hongcai J

    2015-08-12

    In the past decades, there has been an escalation of interest in the study of MOFs due to their fascinating structures and intriguing application potentials. Their exceptionally high surface areas, uniform yet tunable pore sizes, and well-defined adsorbate-MOF interaction sites make them suitable for hydrogen storage. Various strategies to increase the hydrogen capacity of MOFs, such as constructing pore sizes comparable to hydrogen molecules, increasing surface area and pore volume, utilizing catenation, and introducing coordinatively unsaturated metal centers (UMCs) have been widely explored to increase the hydrogen uptake of the MOFs. MOFs with hydrogen uptake approaching the DOE gravimetric storage goal under reasonable pressure but cryo- temperature (typically 77 K) were achieved. However, the weak interaction between hydrogen molecules and MOFs has been the major hurdle limiting the hydrogen uptake of MOFs at ambient temperature. Along the road, we have realized both high surface area and strong interaction between framework and hydrogen are equally essential for porous materials to be practically applicable in Hydrogen storage. Increasing the isosteric heats of adsorption for hydrogen through the introduction of active centers into the framework could have great potential on rendering the framework with strong interaction toward hydrogen. Approaches on increasing the surface areas and improving hydrogen affinity by optimizing size and structure of the pores and the alignment of active centers around the pores in frameworks have been pursued, for example: (a) the introduction of coordinatively UMC (represents a metal center missing multiple ligands) with potential capability of multiple dihydrogen-binding (Kubas type, non-dissociative) per UMC, (b) the design and synthesis of proton-rich MOFs in which a + H3 binds dihydrogen just like a metal ion does, and (c) the preparation of MOFs and PPNs with well aligned internal electric fields. We believe the accomplishments of this DOE supported research will greatly benefit the future pursuit of hydrogen storage materials. The ultimate goal to increase the gravimetric and volumetric hydrogen storage capacity to meet DOE targets for Light-Duty Vehicles is achievable.

  11. Immobilizing Highly Catalytically Active Pt Nanoparticles inside the Pores of Metal-Organic Framework: A Double Solvents Approach

    SciTech Connect (OSTI)

    Aijaz, Arshad; Karkamkar, Abhijeet J.; Choi, Young Joon; Tsumori, Nobuko; Ronnebro, Ewa; Autrey, Thomas; Shioyama, Hiroshi; Xu, Qiang

    2012-08-29

    Ultrafine Pt nanoparticles were successfully immobilized inside the pores of a metal-organic framework MIL-101 without deposition of Pt nanoparticles on the external surfaces of framework by using a 'double solvents' method. The resulting Pt@MIL-101 composites with different Pt loadings represent the first highly active MOF-immobilized metal nanocatalysts for catalytic reactions in all three phases: liquid-phase ammonia borane hydrolysis; solid-phase ammonia borane thermal dehy-drogenation and gas-phase CO oxidation. The observed excellent catalytic performances are at-tributed to the small Pt nanoparticles within the pores of MIL-101. 'We are thankful to AIST and METI for financial support. TA & AK are thankful for support from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. PNNL is operated by Battelle.'

  12. Highly active non-PGM catalysts prepared from metal organic frameworks

    SciTech Connect (OSTI)

    Barkholtz, Heather M.; Chong, Lina; Kaiser, Zachary B.; Xu, Tao; Liu, Di -Jia

    2015-06-11

    Finding inexpensive alternatives to platinum group metals (PGMs) is essential for reducing the cost of proton exchange membrane fuel cells (PEMFCs). Numerous materials have been investigated as potential replacements of Pt, of which the transition metal and nitrogen-doped carbon composites (TM/Nx/C) prepared from iron doped zeolitic imidazolate frameworks (ZIFs) are among the most active ones in catalyzing the oxygen reduction reaction based on recent studies. In this report, we demonstrate that the catalytic activity of ZIF-based TM/Nx/C composites can be substantially improved through optimization of synthesis and post-treatment processing conditions. Ultimately, oxygen reduction reaction (ORR) electrocatalytic activity must be demonstrated in membrane-electrode assemblies (MEAs) of fuel cells. The process of preparing MEAs using ZIF-based non-PGM electrocatalysts involves many additional factors which may influence the overall catalytic activity at the fuel cell level. Evaluation of parameters such as catalyst loading and perfluorosulfonic acid ionomer to catalyst ratio were optimized. Our overall efforts to optimize both the catalyst and MEA construction process have yielded impressive ORR activity when tested in a fuel cell system.

  13. Highly active non-PGM catalysts prepared from metal organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Barkholtz, Heather M.; Chong, Lina; Kaiser, Zachary B.; Xu, Tao; Liu, Di -Jia

    2015-06-11

    Finding inexpensive alternatives to platinum group metals (PGMs) is essential for reducing the cost of proton exchange membrane fuel cells (PEMFCs). Numerous materials have been investigated as potential replacements of Pt, of which the transition metal and nitrogen-doped carbon composites (TM/Nx/C) prepared from iron doped zeolitic imidazolate frameworks (ZIFs) are among the most active ones in catalyzing the oxygen reduction reaction based on recent studies. In this report, we demonstrate that the catalytic activity of ZIF-based TM/Nx/C composites can be substantially improved through optimization of synthesis and post-treatment processing conditions. Ultimately, oxygen reduction reaction (ORR) electrocatalytic activity must be demonstratedmore » in membrane-electrode assemblies (MEAs) of fuel cells. The process of preparing MEAs using ZIF-based non-PGM electrocatalysts involves many additional factors which may influence the overall catalytic activity at the fuel cell level. Evaluation of parameters such as catalyst loading and perfluorosulfonic acid ionomer to catalyst ratio were optimized. Our overall efforts to optimize both the catalyst and MEA construction process have yielded impressive ORR activity when tested in a fuel cell system.« less

  14. Selective Host-Guest Interaction between Metal Ions and Metal-Organic Frameworks using Dynamic Nuclear Polarization Enhanced Solid-State NMR Spectroscopy

    SciTech Connect (OSTI)

    Guo, Zhiyong; Kobayashi, Takeshi; Wang, Lin-Lin; Goh, Tian Wei; Xiao, Chaoxian; Caporini, Marc A; Rosay, Melanie; Johnson, Duane D; Pruski, Marek; Huang, Wenyu

    2014-10-08

    The host–guest interaction between metal ions (Pt2+ and Cu2+) and a zirconium metal–organic framework (UiO-66-NH2) was explored using dynamic nuclear polarization-enhanced 15N{1H} CPMAS NMR spectroscopy supported by X-ray absorption spectroscopy and density functional calculations. The combined experimental results conclude that each Pt2+ coordinates with two NH2 groups from the MOF and two Cl? from the metal precursor, whereas Cu2+ do not form chemical bonds with the NH2 groups of the MOF framework. Density functional calculations reveal that Pt2+ prefers a square-planar structure with the four ligands and resides in the octahedral cage of the MOF in either cis or trans configurations.

  15. Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    with Open Iron(II) Coordination Sites | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites Previous Next List E. D. Bloch, L. J. Murray, W. L. Queen, S. Chavan, S. N. Maximoff, J. P. Bigi, R. Krishna, V. K. Peterson, F. Grandjean, G. J. Long, B. Smit, S. Bordiga, C. M. Brown, and J. R. Long, J. Am. Chem. Soc. 133 (37), 14814 (2011) DOI:

  16. Rigidifying Fluorescent Linkers by Metal–Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement

    SciTech Connect (OSTI)

    Wei, Zhangwen; Gu, Zhi-Yuan; Arvapally, Ravi K.; Chen, Ying-Pin; Ivy, Joshua F.; Yakovenko, Andrey A.; Feng, Dawei; Omary, Mohammad A.; Zhou, Hong-Cai

    2014-06-11

    We demonstrate that rigidifying the structure of fluorescent linkers by structurally constraining them in metal–organic frameworks (MOFs) to control their conformation effectively tunes the fluorescence energy and enhances the quantum yield. Thus, a new tetraphenylethylene-based zirconium MOF exhibits a deep-blue fluorescent emission at 470 nm with a unity quantum yield (99.9 ± 0.5%) under Ar, representing ca. 3600 cm?č blue shift and doubled radiative decay efficiency vs the linker precursor. An anomalous increase in the fluorescence lifetime and relative intensity takes place upon heating the solid MOF from cryogenic to ambient temperatures. The origin of these unusual photoluminescence properties is attributed to twisted linker conformation, intramolecular hindrance, and framework rigidity.

  17. Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement

    SciTech Connect (OSTI)

    Wei, ZW; Gu, ZY; Arvapally, RK; Chen, YP; McDougald, RN; Ivy, JF; Yakovenko, AA; Feng, DW; Omary, MA; Zhou, HC

    2014-06-11

    We demonstrate that rigidifying the structure of fluorescent linkers by structurally constraining them in metal-organic frameworks (MOFs) to control their conformation effectively tunes the fluorescence energy and enhances the quantum yield. Thus, a new tetraphenylethylene-based zirconium MOF exhibits a deep-blue fluorescent emission at 470 nm with a unity quantum yield (99.9 +/- 0.5%) under Ar, representing ca. 3600 cm(-1) blue shift and doubled radiative decay efficiency vs the linker precursor. An anomalous increase in the fluorescence lifetime and relative intensity takes place upon heating the solid MOF from cryogenic to ambient temperatures. The origin of these unusual photoluminescence properties is attributed to twisted linker conformation, intramolecular hindrance, and framework rigidity.

  18. Direct Observation of Xe and Kr Adsorption in a Xe-selective Microporous Metal Organic Framework

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chen, Xianyin; Plonka, Anna M.; Banerjee, Debasis; Krishna, Rajamani; Schaef, Herbert T.; Ghose, Sanjit; Thallapally, Praveen K.; Parise, John B.

    2015-05-22

    We found that the cryogenic separation of noble gases is energy-intensive and expensive, especially when low concentrations are involved. Metal–organic frameworks (MOFs) containing polarizing groups within their pore spaces are predicted to be efficient Xe/Kr solid-state adsorbents, but no experimental insights into the nature of the Xe–network interaction are available to date. Here we report a new microporous MOF (designated SBMOF-2) that is selective toward Xe over Kr under ambient conditions, with a Xe/Kr selectivity of about 10 and a Xe capacity of 27.07 wt % at 298 K. Single-crystal diffraction results show that the Xe selectivity may be attributedmore » to the specific geometry of the pores, forming cages built with phenyl rings and enriched with polar -OH groups, both of which serve as strong adsorption sites for polarizable Xe gas. The Xe/Kr separation in SBMOF-2 was investigated with experimental and computational breakthrough methods. These experiments showed that Kr broke through the column first, followed by Xe, which confirmed that SBMOF-2 has a real practical potential for separating Xe from Kr. Our calculations showed that the capacity and adsorption selectivity of SBMOF-2 are comparable to those of the best-performing unmodified MOFs such as NiMOF-74 or Co formate.« less

  19. Isoreticular metal-organic frameworks, process for forming the same, and systematic design of pore size and functionality therein, with application for gas storage

    DOE Patents [OSTI]

    Yaghi, Omar M.; Eddaoudi, Mohamed; Li, Hailian; Kim, Jaheon; Rosi, Nathaniel

    2005-08-16

    An isoreticular metal-organic framework (IRMOF) and method for systematically forming the same. The method comprises the steps of dissolving at least one source of metal cations and at least one organic linking compound in a solvent to form a solution; and crystallizing the solution under predetermined conditions to form a predetermined IRMOF. At least one of functionality, dimension, pore size and free volume of the IRMOF is substantially determined by the organic linking compound.

  20. Highly efficient nonprecious metal catalyst prepared with metal–organic framework in a continuous carbon nanofibrous network

    SciTech Connect (OSTI)

    Shui, Jianglan; Chen, Chen; Grabstanowicz, Lauren; Zhao, Dan; Liu, Di -Jia

    2015-08-25

    Fuel cell vehicles, the only all-electric technology with a demonstrated >300 miles per fill travel range, use Pt as the electrode catalyst. The high price of Pt creates a major cost barrier for large-scale implementation of polymer electrolyte membrane fuel cells. Nonprecious metal catalysts (NPMCs) represent attractive low-cost alternatives. However, a significantly lower turnover frequency at the individual catalytic site renders the traditional carbon-supported NPMCs inadequate in reaching the desired performance afforded by Pt. Unconventional catalyst design aiming at maximizing the active site density at much improved mass and charge transports is essential for the next-generation NPMC. We report here a method of preparing highly efficient, nanofibrous NPMC for cathodic oxygen reduction reaction by electrospinning a polymer solution containing ferrous organometallics and zeolitic imidazolate framework followed by thermal activation. The catalyst offers a carbon nanonetwork architecture made of microporous nanofibers decorated by uniformly distributed high-density active sites. In a single-cell test, the membrane electrode containing such a catalyst delivered unprecedented volumetric activities of 3.3 A?cm-3 at 0.9 V or 450 A?cm-3 extrapolated at 0.8 V, representing the highest reported value in the literature. Improved fuel cell durability was also observed.

  1. Sulfate Separation by Selective Crystallization of a Urea-Functionalized Metal-Organic Framework

    SciTech Connect (OSTI)

    Custelcean, Radu; Sellin, Vincent; Moyer, Bruce A

    2007-01-01

    Encapsulation of SO{sub 4}{sup 2-} into a Ni coordination framework functionalized with urea anion-binding groups allows selective separation of this strongly hydrophilic anion from a highly competitive aqueous environment.

  2. Isoreticular Series of (3,24)-Connected Metal-Organic Frameworks: Facile Synthesis and High Methane Uptake Properties

    SciTech Connect (OSTI)

    Barin, G; Krungleviciute, V; Gomez-Gualdron, DA; Sarjeant, AA; Snurr, RQ; Hupp, JT; Yildirim, T; Farha, OK

    2014-03-11

    We have successfully used a highly efficient copper-catalyzed "click" reaction for the synthesis of a new series of hexacarboxylic acid linkers with varying sizes for the construction of isoreticular (3,24)-connected metal-organic frameworks (MOFs)-namely, NU-138, NU-139, and NU-140. One of these MOFs, NU-140, exhibits a gravimetric methane uptake of 0.34 g/g at 65 bar and 298 K, corresponding to almost 70% of the DOE target (0.5 g/g), and has a working capacity (deliverable amount between 65 and 5 bar) of 0.29 g/g, which translates into a volumetric working capacity of 170 cc(STP)/cc. These values demonstrate that NU-140 performs well for methane storage purposes, from both a gravimetric and a volumetric point of view. Adsorption of CO2 and H-2 along with simulated isotherms are also reported.

  3. Metal-Organic Framework Derived Hierarchically Porous Nitrogen-Doped Carbon Nanostructures as Novel Electrocatalyst for Oxygen Reduction Reaction

    SciTech Connect (OSTI)

    Fu, Shaofang; Zhu, Chengzhou; Zhou, Yazhou; Yang, Guohai; Jeon, Ju Won; Lemmon, John P.; Du, Dan; Nune, Satish K.; Lin, Yuehe

    2015-10-01

    The hierarchically porous nitrogen-doped carbon materials, derived from nitrogen-containing isoreticular metal-organic framework-3 (IRMOF-3) through direct carbonization, exhibited excellent electrocatalytic activity in alkaline solution for oxygen reduction reaction (ORR). This high activity is attributed to the 10 presence of high percentage of quaternary and pyridinic nitrogen, the high surface area as well as good conductivity. When IRMOF-3 was carbonized at 950 °C (CIRMOF-3-950), it showed four-electron reduction pathway for ORR and exhibited better stability (about 78.5% current density was maintained) than platinum/carbon (Pt/C) in the current durability test. In addition, CIRMOF-3-950 presented high selectivity to cathode reactions compared to commercial Pt/C.

  4. Rationally tuned micropores within enantiopure metal-organic frameworks for highly selective separation of acetylene and ethylene

    SciTech Connect (OSTI)

    Xiang, Sheng-Chang; Zhang, Zhangjing; Zhao, Cong-Gui; Hong, Kunlun; Zhao, Xuebo; Ding, De-Rong; Xie, Ming-Hua; Wu, Chuan-De; Madhab, Das; Gill, Rachel; Thomas, K Mark; Chen, Banglin

    2011-01-01

    Separation of acetylene and ethylene is an important industrial process because both compounds are essential reagents for a range of chemical products and materials. Current separation approaches include the partial hydrogenation of acetylene into ethylene over a supported Pd catalyst, and the extraction of cracked olefins using an organic solvent; both routes are costly and energy consuming. Adsorption technologies may allow separation, but microporous materials exhibiting highly selective adsorption of C{sub 2}H{sub 2}/C{sub 2}H{sub 4} have not been realized to date. Here, we report the development of tunable microporous enantiopure mixed-metal-organic framework (M'MOF) materials for highly selective separation of C{sub 2}H{sub 2} and C{sub 2}H{sub 4}. The high selectivities achieved suggest the potential application of microporous M'MOFs for practical adsorption-based separation of C{sub 2}H{sub 2}/C{sub 2}H{sub 4}.

  5. Oxidative homo-coupling reactions of aryl boronic acids using a porous copper metal-organic framework as a highly efficient heterogeneous catalyst

    DOE Patents [OSTI]

    Yaghi, Omar M.; Czaja, Alexander U.; Wang, Bo; Lu, Zheng

    2015-06-02

    The disclosure provides methods for the use of open metal frameworks to catalyze coupling reactions.

  6. Pore-controlled formation of 0D metal complexes in anionic 3D metal-organic frameworks

    SciTech Connect (OSTI)

    Zhang, MW; Bosch, M; Zhou, HC

    2015-01-01

    The host-guest chemistry between a series of anionic MOFs and their trapped counterions was investigated by single crystal XRD. The PCN-514 series contains crystallographically identifiable metal complexes trapped in the pores, where their formation is controlled by the size and shape of the MOF pores. A change in the structure and pore size of PCN-518 indicates that the existence of guest molecules may reciprocally affect the formation of host MOFs.

  7. Computational Design of Metal-Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

    SciTech Connect (OSTI)

    Gomez-Gualdron, DA; Gutov, OV; Krungleviciute, V; Borah, B; Mondloch, JE; Hupp, JT; Yildirim, T; Farha, OK; Snurr, RQ

    2014-10-14

    A metal organic framework (MOF) with high volumetric deliverable capacity for methane was synthesized after being identified by computational screening of 204 hypothetical MOF structures featuring (Zr6O4)(OH)(4)(CO2)(n) inorganic building blocks. The predicted MOF (NU-800) has an fcu topology in which zirconium nodes are connected via ditopic 1,4-benzenedipropynoic acid linkers. Based on our computer simulations, alkyne groups adjacent to the inorganic zirconium nodes provide more efficient methane packing around the nodes at high pressures. The high predicted gas uptake properties of this new MOF were confirmed by high-pressure isotherm measurements over a large temperature and pressure range. The measured methane deliverable capacity of NU-800 between 65 and 5.8 bar is 167 cc(STP)/cc (0.215 g/g), the highest among zirconium-based MOFs. High-pressure uptake values of H-2 and CO2 are also among the highest reported. These high gas uptake characteristics, along with the expected highly stable structure of NU-800, make it a promising material for gas storage applications.

  8. Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases

    SciTech Connect (OSTI)

    Wilmer, CE; Farha, OK; Yildirim, T; Eryazici, I; Krungleviciute, V; Sarjeant, AA; Snurr, RQ; Hupp, JT

    2013-04-01

    We have synthesized and characterized a new metal-organic framework (MOF) material, NU-125, that, in the single-crystal limit, achieves a methane storage density at 58 bar (840 psi) and 298 K corresponding to 86% of that obtained with compressed natural gas tanks (CNG) used in vehicles today, when the latter are pressurized to 248 bar (3600 psi). More importantly, the deliverable capacity (58 bar to 5.8 bar) for NU-125 is 67% of the deliverable capacity of a CNG tank that starts at 248 bar. (For crystalline granules or powders, particle packing inefficiencies will yield densities and deliverable capacities lower than 86% and 67% of high-pressure CNG.) This material was synthesized in high yield on a gram-scale in a single-batch synthesis. Methane adsorption isotherms were measured over a wide pressure range (0.1-58 bar) and repeated over twelve cycles on the same sample, which showed no detectable degradation. Adsorption of CO2 and H-2 over a broad range of pressures and temperatures are also reported and agree with our computational findings.

  9. A hard X-ray study of a manganese-terpyridine catalyst in a chromium-based Metal Organic Framework

    SciTech Connect (OSTI)

    Ramsey, Alexandra V.

    2015-08-28

    Hydrogen produced from water splitting is a promising source of clean energy. However, a robust catalyst is necessary to carry out the water oxidation step of water splitting. In this study, the catalyst studied was [(terpy)Mn(?-O)2Mn(terpy)]3+ (MnTD) synthesized in the Metal Organic Framework (MOF) MIL-101(Cr), and the method used for analysis was hard X-ray powder diffraction. The diffraction data was used to detect the presence of MOF in different catalytic stages, and lattice parameters were assigned to the samples containing MOF. Fourier maps were constructed with GSAS II to determine the contents of the MOF as preliminary studies suggested that MnTD may not be present. Results showed that MOF is present before catalysis occurs but disappears by the time 45 minutes of catalysis has ensued. Changes in the MOF’s lattice parameters and location of electron density in the Fourier maps suggest attractions between the MOF and catalyst that may lead to MOF degradation. Fourier maps also revealed limited, if any, amounts of MnTD, even before catalysis occurred. Molecular manganese oxide may be the source of the high rate of water oxidation catalysis in the studied system.

  10. Selective CO2 Capture from Flue Gas Using Metal-Organic Frameworks?A Fixed Bed Study

    SciTech Connect (OSTI)

    Liu, Jian; Tian, Jian; Thallapally, Praveen K.; McGrail, B. Peter

    2012-05-03

    It is important to capture carbon dioxide from flue gas which is considered to be the main reason to cause global warming. CO2/N2 separation by novel adsorbents is a promising method to reduce CO2 emission but effect of water and CO2/N2 selectivity is critical to apply the adsorbents into practical applications. A very well known, Metal Organic Framework, NiDOBDC (Ni-MOF-74 or CPO-27-Ni) was synthesized through a solvothermal reaction and the sample (500 to 800 microns) was used in a fixed bed CO2/N2 breakthrough study with and without H2O. The Ni/DOBDC pellet has a high CO2 capacity of 3.74 mol/kg at 0.15 bar and a high CO2/N2 selectivity of 38, which is much higher than those of reported MOFs and zeolites under dry condition. Trace amount of water can impact CO2 adsorption capacity as well as CO2/N2 selectivity for the Ni/DOBDC. However, Ni/DOBDC can retain a significant CO2 capacity and CO2/N2 selectivity at 0.15 bar CO2 with 3% RH water. These results indicate a promising future to use the Ni/DOBDC in CO2 capture from flue gas.

  11. Preparation of metal-triazolate frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Uribe-Romo, Fernando J; Gandara-Barragan, Felipe; Britt, David K

    2014-10-07

    The disclosure provides for novel metal-triazolate frameworks, methods of use thereof, and devices comprising the frameworks thereof.

  12. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks

    SciTech Connect (OSTI)

    Zhang, HD; Deria, P; Farha, OK; Hupp, JT; Snurr, RQ

    2015-01-01

    Metal-organic frameworks (MOFs) are promising materials for storing natural gas in vehicular applications. Evaluation of these materials has focused on adsorption of pure methane, although commercial natural gas also contains small amounts of higher hydrocarbons such as ethane and propane, which adsorb more strongly than methane. There is, thus, a possibility that these higher hydrocarbons will accumulate in the MOF after multiple operating (adsorption/desorption) cycles, and reduce the storage capacity. To study the net effect of ethane and propane on the performance of an adsorbed natural gas (ANG) tank, we developed a mathematical model based on thermodynamics and mass balance equations that describes the state of the tank at any instant. The required inputs are the pure-component isotherms, and mixture adsorption data are calculated using the Ideal Adsorbed Solution Theory (IAST). We focused on how the "deliverable energy'' provided by the ANG tank to the engine changed over 200 operating cycles for a sample of 120 MOF structures. We found that, with any MOF, the ANG tank performance monotonically declines during early operating cycles until a "cyclic steady state'' is reached. We determined that the best materials when the fuel is 100% methane are not necessarily the best when the fuel includes ethane and propane. Among the materials tested, some top MOFs are MOF-143 > NU-800 > IRMOF-14 > IRMOF-20 > MIL-100 > NU-125 > IRMOF-1 > NU-111. MOF-143 is predicted to deliver 5.43 MJ L-1 of tank to the engine once the cyclic steady state is reached. The model also provided insights that can assist in future work to discover more promising adsorbent materials for natural gas storage.

  13. A two-fold interpenetrating 3D metal-organic framework material constructed from helical chains linked via 4,4'-H{sub 2}bpz fragments

    SciTech Connect (OSTI)

    Xie Yiming; Zhao Zhenguo; Wu Xiaoyuan; Zhang Qisheng; Chen Lijuan; Wang Fei; Chen Shanci; Lu Canzhong

    2008-12-15

    A 3-connected dia-f-type metal-organic framework compound {l_brace}[Ag(L){sub 3/2}H{sub 2}PO{sub 4}]{r_brace}{sub n} (1) has been synthesized by self-assembly of 4,4'-H{sub 2}bpz (L=4,4'-H{sub 2}bpz=3,3',5,5'-tetramethyl-4,4'-bipyrazole) and Ag{sub 4}P{sub 2}O{sub 7} under hydrothermal conditions. It crystallizes in the tetragonal space group I4{sub 1}/acd with a=21.406(4) A, b=21.406(4) A, c=36.298(8) A, Z=32. X-ray single-crystal diffraction reveals that 1 has a three-dimensional framework with an unprecedented alternate left- and right-handed helices structure, featuring a non-uniform two-fold interpenetrated (4.14{sup 2}) net. Photoluminescent investigation reveals that the title compound displays interesting emissions in a wide region, which shows that the title compound may be a good potential candidate as a photoelectric material. - Graphical abstract: A 3-connected dia-f-type metal-organic framework compound [Ag(4,4'-bpz){sub 3/2}H{sub 2}PO{sub 4}] shows unprecedented alternating left- and right-handed helices structure, featuring a non-uniform two-fold interpenetrated (4.14{sup 2}) net.

  14. 2D?3D polycatenated and 3D?3D interpenetrated metal–organic frameworks constructed from thiophene-2,5-dicarboxylate and rigid bis(imidazole) ligands

    SciTech Connect (OSTI)

    Erer, Hakan; Ye?ilel, Okan Zafer; Ar?c?, Mürsel; Keskin, Seda; Büyükgüngör, Orhan

    2014-02-15

    Hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks, namely, [Zn(”-tdc)(H{sub 2}O)(”-dib)]{sub n} (1), [Cd(”-tdc)(H{sub 2}O)(”-dib)]{sub n} (2), and ([Cd{sub 2}(”{sub 3}-tdc){sub 2}(”-dimb){sub 2}]·(H{sub 2}O)){sub n}(3). These MOFs were characterized by FT-IR spectroscopy, elemental, thermal (TG, DTA, DTG and DSC), and single-crystal X-ray diffraction analyses. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D?3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. Moreover, these coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. - Graphical abstract: In this study, hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D?3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. These coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. Display Omitted - Highlights: • Complexes 1 and 2 display polycatenated 2D+2D?3D framework. • Complex 3 exhibits a new 4-fold interpenetrating 3D framework. • Complex 1 adsorbs the highest amount of H{sub 2} at 100 bar and 298 K. • Complexes display blue fluorescent emission bands.

  15. Highly efficient nonprecious metal catalyst prepared with metal–organic framework in a continuous carbon nanofibrous network

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shui, Jianglan; Chen, Chen; Grabstanowicz, Lauren; Zhao, Dan; Liu, Di -Jia

    2015-08-25

    Fuel cell vehicles, the only all-electric technology with a demonstrated >300 miles per fill travel range, use Pt as the electrode catalyst. The high price of Pt creates a major cost barrier for large-scale implementation of polymer electrolyte membrane fuel cells. Nonprecious metal catalysts (NPMCs) represent attractive low-cost alternatives. However, a significantly lower turnover frequency at the individual catalytic site renders the traditional carbon-supported NPMCs inadequate in reaching the desired performance afforded by Pt. Unconventional catalyst design aiming at maximizing the active site density at much improved mass and charge transports is essential for the next-generation NPMC. We report heremore » a method of preparing highly efficient, nanofibrous NPMC for cathodic oxygen reduction reaction by electrospinning a polymer solution containing ferrous organometallics and zeolitic imidazolate framework followed by thermal activation. The catalyst offers a carbon nanonetwork architecture made of microporous nanofibers decorated by uniformly distributed high-density active sites. In a single-cell test, the membrane electrode containing such a catalyst delivered unprecedented volumetric activities of 3.3 A∙cm-3 at 0.9 V or 450 A∙cm-3 extrapolated at 0.8 V, representing the highest reported value in the literature. Improved fuel cell durability was also observed.« less

  16. Preparation of metal-catecholate frameworks

    SciTech Connect (OSTI)

    Yaghi, Omar M.; Gandara-Barragan, Felipe; Lu, Zheng; Wan, Shun

    2014-06-03

    The disclosure provides for metal catecholate frameworks, and methods of use thereof, including gas separation, gas storage, catalysis, tunable conductors, supercapacitors, and sensors.

  17. Water-Stable Zirconium-Based Metal-Organic Framework Material with High-Surface Area and Gas-Storage Capacities

    SciTech Connect (OSTI)

    Gutov, OV; Bury, W; Gomez-Gualdron, DA; Krungleviciute, V; Fairen-Jimenez, D; Mondloch, JE; Sarjeant, AA; Al-Juaid, SS; Snurr, RQ; Hupp, JT; Yildirim, T; Farha, OK

    2014-08-14

    We designed, synthesized, and characterized a new Zr-based metal-organic framework material, NU-1100, with a pore volume of 1.53 ccg(-1) and Brunauer-Emmett-Teller (BET) surface area of 4020 m(2)g(-1); to our knowledge, currently the highest published for Zr-based MOFs. CH4/CO2/H-2 adsorption isotherms were obtained over a broad range of pressures and temperatures and are in excellent agreement with the computational predictions. The total hydrogen adsorption at 65 bar and 77 K is 0.092 gg(-1), which corresponds to 43 gL(-1). The volumetric and gravimetric methane-storage capacities at 65 bar and 298 K are approximately 180 v(STP)/v and 0.27 gg(-1), respectively.

  18. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

    SciTech Connect (OSTI)

    Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 ; Neaton, Jeffrey B.; Head-Gordon, Martin; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

    2014-03-14

    Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}–benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ?CCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Műller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ?B97X-V, perform with similar accuracy for this system, as do ?B97X and M06-L.

  19. Topological evolution and photoluminescent properties of a series of divalent zinc-based metal–organic frameworks tuned via ancillary ligating spacers

    SciTech Connect (OSTI)

    Lian, Xiao-Min; Zhao, Wen; Zhao, Xiao-Li

    2013-04-15

    The combination of divalent zinc ions, 4-(4-carboxybenzamido)benzoic acid and exo-bidendate bipyridine ligands gave rise to a series of new MOFs: [ZnL(bipy)]·DMF·H{sub 2}O (1), [ZnL(bpe)]·1.5H{sub 2}O (2), [ZnL(bpa)]·4H{sub 2}O (3) and [ZnL(bpp)]·1.75H{sub 2}O (4) (MOF=metal-organic framework, bipy=4,4?-bipyridine, bpe=trans-1,2-bis(4-pyridyl)ethylene, bpa=1,2-bis(4-pyridinyl)ethane, bpp=1,3-bis(4-pyridinyl)propane, H{sub 2}L=4,4?-(carbonylimino)dibenzoic acid). Fine tune over the topology of the MOFs was achieved via systematically varying the geometric length of the second ligating bipyridine ligands. Single-crystal X-ray analysis reveals that complex 1 has a triply interpenetrated three-dimensional (3D) framework with elongated primitive cubic topology, whereas isostructural complexes 2 and 3 each possesses a 6-fold interpenetrated diamondiod 3D framework. Further expansion of the length of the bipyridine ligand to bpp leads to the formation of 4, which features an interesting entangled architecture of 2D?3D parallel polycatenation. In addition, the thermogravimetric analyses and solid-state photoluminescent properties of the selected complexes are investigated. - Graphical abstract: The incorporation of exo-bidendate bipyridine spacers into the Zn–H{sub 2}L system has yielded a series of new MOFs exhibiting topological evolution from 3-fold interpenetration to 6-fold interpenetration and 2D?3D parallel polycatenation. Highlights: ? The effect of the pyridyl-based spacers on the formation of MOFs was explored. ? Fine tune over the topology of the MOFs was achieved. ? An interesting structure of 2D?3D parallel polycatenation is reported.

  20. Isoreticular metal-organic frameworks, process for forming the same, and systematic design of pore size and functionality therein, with application for gas storage

    DOE Patents [OSTI]

    Yaghi, Omar M.; Eddaoudi, Mohamed; Li, Hailian; Kim, Jaheon; Rosi, Nathaniel

    2007-03-27

    The ability to design and construct solid-state materials with pre-determined structures is a grand challenge in chemistry. An inventive strategy based on reticulating metal ions and organic carboxylate links into extended networks has been advanced to a point that has allowed the design of porous structures in which pore size and functionality can be varied systematically. MOF-5, a prototype of a new class of porous materials and one that is constructed from octahedral Zn--O--C clusters and benzene links, was used to demonstrate that its 3-D porous system can be functionalized with the organic groups, --Br, --NH2, --OC3H7, --OC5H11, --H4C2, and --H4C4, and its pore size expanded with the long molecular struts biphenyl, tetrahydropyrene, pyrene, and terphenyl. The ability to direct the formation of the octahedral clusters in the presence of a desired carboxylate link is an essential feature of this strategy, which resulted in the design of an isoreticular (having the same framework topology) series of sixteen well-defined materials whose crystals have open space representing up to 91.1% of the crystal volume, and homogeneous periodic pores that can be incrementally varied from 3.8 to 28.8 angstroms. Unlike the unpredictable nature of zeolite and other molecular sieve syntheses, the deliberate control exercised at the molecular level in the design of these crystals is expected to have tremendous implications on materials properties and future technologies. Indeed, data indicate that members of this series represent the first monocrystalline mesoporous organic/inorganic frameworks, and exhibit the highest capacity for methane storage (155 cm3/cm3 at 36 atm) and the lowest densities (0.41 to 0.21 g/cm3) attained to date for any crystalline material at room temperature.

  1. Fe-porphyrin-based metal–organic framework films as high-surface concentration, heterogeneous catalysts for electrochemical reduction of CO2

    SciTech Connect (OSTI)

    Hod, Idan; Sampson, Matthew D.; Deria, Pravas; Kubiak, Clifford P.; Farha, Omar K.; Hupp, Joseph T.

    2015-09-18

    Realization of heterogeneous electrochemical CO2-to-fuel conversion via molecular catalysis under high-flux conditions requires the assembly of large quantities of reactant-accessible catalysts on conductive surfaces. As a proof of principle, we demonstrate that electrophoretic deposition of thin films of an appropriately chosen metal–organic framework (MOF) material is an effective method for immobilizing the needed quantity of catalyst. For electrocatalytic CO2 reduction, we used a material that contains functionalized Fe-porphyrins as catalytically competent, redox-conductive linkers. The approach yields a high effective surface coverage of electrochemically addressable catalytic sites (~1015 sites/cm2). The chemical products of the reduction, obtained with ~100% Faradaic efficiency, are mixtures of CO and H2. The results validate the strategy of using MOF chemistry to obtain porous, electrode-immobilized, networks of molecular catalysts having competency for energy-relevant electrochemical reactions.

  2. A Hard X-ray Study of a Manganese-Terpyridine Dimer Catalyst in a Chromium-based Metal Organic Framework - Oral Presentation

    SciTech Connect (OSTI)

    Ramsey, Alexandra

    2015-08-25

    Cleaner forms of energy are needed, and H2 produced from water spliFng is a possible source. However, a robust catalyst is necessary to carry out the water oxidaKon reacKon. Plants uKlize Photosystem II to catalyze water oxidaKon as a part of photosynthesis, and many syntheKc water oxidaKon catalysts use Photosystem II as a model. In this study, the catalyst of interest was [(terpy)Mn(?-O)2Mn(terpy)]3+ (MnTD), which was synthesized in a chromium-based Metal Organic Framework (MOF) to avoid degradaKon of MnTD molecules. Hard X-ray powder diffracKon was the primary method of analysis. The diffracKon data was used to detect the presence of MOF in samples at different catalyKc stages, and laFce parameters were assigned to the samples containing MOF. Fourier maps were constructed to determine the contents of the MOF as preliminary studies suggested that MnTD may not be present. Results showed that MOF is present before catalysis occurs, but disappears in the iniKal stages of catalysis. Changes in the MOF’s laFce parameters suggest aWracKve interacKons between the MOF and catalyst; these interacKons may lead to the observed MOF degradaKon. Fourier maps also reveal limited, if any, amounts of MnTD in the system. Molecular manganese oxide may be the source of the high rate of water oxidaKon catalysis in the studied system.

  3. Adsorption and Separation of Light Gases on an Amino-Functionalized Metal–Organic Framework: An Adsorption and In Situ XRD Study

    SciTech Connect (OSTI)

    Couck S.; Stavitski E.; Gobehiya, E.; Kirschhock, C.E.A.; Serra-Crespo, P.; Juan-Alcaniz, J.; Martinez Joaristi, A.; Gascon, J.; Kapteijn, F.; Baron, G. V.; Denayer J.F.M.

    2012-02-29

    The NH{sub 2}-MIL-53(Al) metal-organic framework was studied for its use in the separation of CO{sub 2} from CH{sub 4}, H{sub 2}, N{sub 2} C{sub 2}H{sub 6} and C{sub 3}H{sub 8} mixtures. Isotherms of methane, ethane, propane, hydrogen, nitrogen, and CO{sub 2} were measured. The atypical shape of these isotherms is attributed to the breathing properties of the material, in which a transition from a very narrow pore form to a narrow pore form and from a narrow pore form to a large pore form occurs, depending on the total pressure and the nature of the adsorbate, as demonstrated by in-situ XRD patterns measured during adsorption. Apart from CO{sub 2}, all tested gases interacted weakly with the adsorbent. As a result, they are excluded from adsorption in the narrow pore form of the material at low pressure. CO{sub 2} interacted much more strongly and was adsorbed in significant amounts at low pressure. This gives the material excellent properties to separate CO{sub 2} from other gases. The separation of CO{sub 2} from methane, nitrogen, hydrogen, or a combination of these gases has been demonstrated by breakthrough experiments using pellets of NH{sub 2}-MIL-53(Al). The effect of total pressure (1-30 bar), gas composition, temperature (303-403 K) and contact time has been examined. In all cases, CO{sub 2} was selectively adsorbed, whereas methane, nitrogen, and hydrogen nearly did not adsorb at all. Regeneration of the adsorbent by thermal treatment, inert purge gas stripping, and pressure swing has been demonstrated. The NH{sub 2}-MIL-53(Al) pellets retained their selectivity and capacity for more than two years.

  4. Interplay of Metalloligand and Organic Ligand to Tune Micropores within Isostructural Mixed-Metal Organic Frameworks (M MOFs) for Their Highly Selective Separation of Chiral and Achiral Small Molecules

    SciTech Connect (OSTI)

    Madhab, Das; He, Yabing; Kim, Jaheon; Guo, Qunsheng; Zhao, Cong-Gui; Hong, Kunlun; Xiang, Sheng-Chang; Zhang, Zhangjing; Thomas, K Mark; Krishna, Rajamani; Chen, Banglin

    2012-01-01

    Four porous isostructural mixed-metal-organic frameworks (M'MOFs) have been synthesized and structurally characterized. The pores within these M'MOFs are systematically tuned by the interplay of both the metalloligands and organic ligands which have enabled us not only to direct their highly selective separation of chiral alcohols 1-phenylethanol (PEA), 2-butanol (BUT), and 2-pentanol (2-PEN) with the highest ee up to 82.4% but also to lead highly selective separation of achiral C{sub 2}H{sub 2}/C{sub 2}H{sub 4} separation. The potential application of these M'MOFs for the fixed bed pressure swing adsorption (PSA) separation of C{sub 2}H{sub 2}/C{sub 2}H{sub 4} has been further examined and compared by the transient breakthrough simulations in which the purity requirement of 40 ppm in the outlet gas can be readily fulfilled by the fixed bed M'MOF-4a adsorber at ambient conditions.

  5. Mixed-Matric Membranes for CO2 and H2 Gas Separations Using Metal-Organic Framework and Mesoporus Hybrid Silicas

    SciTech Connect (OSTI)

    Inga Musselman; Kenneth Balkus, Jr.; John Ferraris

    2009-01-07

    In this work, we have investigated the separation performance of polymer-based mixed-matrix membranes containing metal-organic frameworks and mesoporous hybrid silicas. The MOF/Matrimid{reg_sign} and MOP-18/Matrimid{reg_sign} membranes exhibited improved dispersion and mechanical strength that allowed high additive loadings with reduced aggregation, as is the case of the 80 wt% MOP-18/Matrimid{reg_sign} and the 80% (w/w) Cu-MOF/Matrimid{reg_sign} membranes. Membranes with up to 60% (w/w) ZIF-8 content exhibited similar mechanical strength and improved dispersion. The H{sub 2}/CO{sub 2} separation properties of MOF/Matrimid{reg_sign} mixed-matrix membranes was improved by either keeping the selectivity constant and increasing the permeability (MOF-5, Cu-MOF) or by improving both selectivity and permeability (ZIF-8). In the case of MOF-5/Matrimid{reg_sign} mixed-matrix membranes, the H{sub 2}/CO{sub 2} selectivity was kept at 2.6 and the H{sub 2} permeability increased from 24.4 to 53.8 Barrers. For the Cu-MOF/Matrimid{reg_sign} mixed-matrix membranes, the H{sub 2}/CO{sub 2} selectivity was kept at 2.05 and the H{sub 2} permeability increased from 17.1 to 158 Barrers. These two materials introduced porosity and uniform paths that enhanced the gas transport in the membranes. When ZIF-8/Matrimid{reg_sign} mixed-matrix membranes were studied, the H{sub 2}/CO{sub 2} selectivity increased from 2.9 to 4.4 and the permeability of H{sub 2} increased from 26.5 to 35.8 Barrers. The increased H{sub 2}/CO{sub 2} selectivity in ZIF-8/Matrimid{reg_sign} membranes was explained by the sieving effect introduced by the ZIF-8 crystals (pore window 0.34 nm) that restricted the transport of molecules larger than H{sub 2}. Materials with microporous and/or mesoporous cavities like carbon aerogel composites with zeolite A and zeolite Y, and membranes containing mesoporous ZSM-5 showed sieving effects for small molecules (e.g. H{sub 2} and CO{sub 2}), however, the membranes were most selective for CO{sub 2} due to the strong interaction of the zeolites with CO{sub 2}. For example, at 30 wt% ZSM-5 loading, the CO{sub 2}/CH{sub 4} selectivity increased from 34.7 (Matrimid{reg_sign}) to 56.4. The large increase in selectivity was the result of the increase in CO{sub 2} permeability from 7.3 (Matrimid{reg_sign}) to 14.6 Barrers. At 30 wt% ZSM-5 loading, the H{sub 2}/CH{sub 4} separation was also improved from 83.3 (Matrimid{reg_sign}) to 136.7 with an increase in H{sub 2} permeability from 17.5 (Matrimid{reg_sign}) to 35.3 Barrers. The 10% carbon aerogel-zeolite A and -zeolite Y composite/Matrimid{reg_sign} membranes exhibited an increase in the CO{sub 2}/CH{sub 4} separation from 34.7 to 71.5 (zeolite A composite) and to 57.4 (zeolite Y composite); in addition, the membrane exhibited an increase in the CO{sub 2}/N{sub 2} separation from 33.1 to 50 (zeolite A composite) and to 49.4 (zeolite Y composite), indicating that these type of materials have affinity for CO{sub 2}. The inclusion of mesoporosity enhanced the dispersion of the additive allowing loadings of up to 30% (w/w) without the formation of non-selective voids.

  6. Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic Frameworks Previous Next List Ying-Pin Chen, Yangyang Liu, Dahuan Liu, Mathieu Bosch, and Hong-Cai Zhou, J. Am....

  7. High Throughput Combinatorial Screening of Biometic Metal-Organic...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    More Documents & Publications High-Throughput Methodology for Discovery of Metal-Organic Frameworks with a High Binding Energy (New Joint UC-BerkeleySymyx DoDDLA Project) ...

  8. A versatile synthetic route for the preparation of titanium metal-organic

    Office of Scientific and Technical Information (OSTI)

    frameworks (Journal Article) | SciTech Connect A versatile synthetic route for the preparation of titanium metal-organic frameworks Citation Details In-Document Search Title: A versatile synthetic route for the preparation of titanium metal-organic frameworks Exploitation of new titanium metal-organic frameworks (Ti-MOFs) with high crystallinity has been attracting great attention due to their vast application potential in photocatalysis. Herein a versatile synthetic strategy, namely, High

  9. Organic metal neutron detector

    DOE Patents [OSTI]

    Butler, M.A.; Ginley, D.S.

    1984-11-21

    A device for detection of neutrons comprises: as an active neutron sensing element, a conductive organic polymer having an electrical conductivity and a cross-section for said neutrons whereby a detectable change in said conductivity is caused by impingement of said neutrons on the conductive organic polymer which is responsive to a property of said polymer which is altered by impingement of said neutrons on the polymer; and means for associating a change in said alterable property with the presence of neutrons at the location of said device.

  10. Cooperative Template-Directed Assembly of Mesoporous Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Frameworks | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Cooperative Template-Directed Assembly of Mesoporous Metal-Organic Frameworks Previous Next List Lin-Bing Sun, Jian-Rong Li, Jinhee Park, and Hong-Cai Zhou, J. Am. Chem. Soc., 2012, 134 (1), pp 126-129 DOI: 10.1021/ja209698f Abstract Image Abstract: Despite great efforts, the development of a reliable way to assemble mesoporous metal-organic frameworks (mesoMOFs) remains a challenge. In this work,

  11. Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Frameworks | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic Frameworks Previous Next List Ying-Pin Chen, Yangyang Liu, Dahuan Liu, Mathieu Bosch, and Hong-Cai Zhou, J. Am. Chem. Soc., 137, 2919-2930 (2015) DOI:10.1021/ja5103579 ja-2014-103579_0016 Abstract: Knowledge about the interactions between gas molecules and adsorption sites is essential to customize metal-organic frameworks (MOFs) as

  12. CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks Previous Next List Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison; Lee,...

  13. Guest-induced emergent properties in Metal–Organic Frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Allendorf, Mark D.; Foster, Michael E.; Léonard, François; Stavila, Vitalie; Feng, Patrick L.; Doty, F. Patrick; Leong, Kirsty; Ma, Eric Yue; Johnston, Scott R.; Talin, A. Alec; et al

    2015-03-19

    Metal–Organic frameworks (MOFs) are crystalline nanoporous materials comprised of organic electron donors linked to metal ions by strong coordination bonds. Applications such as gas storage and separations are currently receiving considerable attention, but if the unique properties of MOFs could be extended to electronics, magnetics, and photonics, the impact on material science would greatly increase. Recently, we obtained “emergent properties,” such as electronic conductivity and energy transfer, by infiltrating MOF pores with “guest” molecules that interact with the framework electronic structure. In this Perspective, we define a path to emergent properties based on the Guest@MOF concept, using zinc-carboxylate and copper-paddlewheelmore » MOFs for illustration. Energy transfer and light harvesting are discussed for zinc carboxylate frameworks infiltrated with triplet-scavenging organometallic compounds and thiophene- and fullerene-infiltrated MOF-177. In addition, we discuss the mechanism of charge transport in TCNQ-infiltrated HKUST-1, the first MOF with electrical conductivity approaching conducting organic polymers. Lastly, these examples show that guest molecules in MOF pores should be considered not merely as impurities or analytes to be sensed but also as an important aspect of rational design.« less

  14. Recent progress in the synthesis of metal–organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sun, Yujia; Zhou, Hong -Cai

    2015-09-25

    Metal–organic frameworks (MOFs) have attracted considerable attention for various applications due to their tunable structure, porosity and functionality. In general, MOFs have been synthesized from isolated metal ions and organic linkers under hydrothermal or solvothermal conditions via one-spot reactions. The emerging precursor approach and kinetically tuned dimensional augmentation strategy add more diversity to this field. In addition, to speed up the crystallization process and create uniform crystals with reduced size, many alternative synthesis routes have been explored. Recent advances in microwave-assisted synthesis and electrochemical synthesis are presented in this review. In recent years, post-synthetic approaches have been shown to bemore » powerful tools to synthesize MOFs with modified functionality, which cannot be attained via de novo synthesis. In this study, some current accomplishments of post-synthetic modification (PSM) based on covalent transformations and coordinative interactions as well as post-synthetic exchange (PSE) in robust MOFs are provided.« less

  15. Corrosion control of metals by organic coatings

    SciTech Connect (OSTI)

    Ooij, W.J. van; Bierwagen, G.P.; Skerry, B.S.; Mills, D.

    1999-01-01

    The authors present a comprehensive treatment of the entire field of corrosion control of metals, from mechanisms and testing procedures to modification of metal surfaces and interfaces by silanes and plasma techniques. They discuss the new, sophisticated analytical tools, such as Time-of-Flight SIMS and electrochemical impedance spectroscopy, and all materials -- metals, pretreatments, and paint systems. The contents include: (1) Corrosion under organic coatings; (2) Mechanisms of corrosion control by organic coatings; (3) Metal pretreatments; (4) Techniques to study organic coating-metal interfaces; (5) Modification of metal surfaces and interfaces; (6) corrosion testing; (7) Adhesion testing; (8) Paint systems; (9) Conclusions and prospects references.

  16. Method of stripping metals from organic solvents

    DOE Patents [OSTI]

    Todd, Terry A.; Law, Jack D.; Herbst, R. Scott; Romanovskiy, Valeriy N.; Smirnov, Igor V.; Babain, Vasily A.; Esimantovski, Vyatcheslav M.

    2009-02-24

    A new method to strip metals from organic solvents in a manner that allows for the recycle of the stripping agent. The method utilizes carbonate solutions of organic amines with complexants, in low concentrations, to strip metals from organic solvents. The method allows for the distillation and reuse of organic amines. The concentrated metal/complexant fraction from distillation is more amenable to immobilization than solutions resulting from current practice.

  17. Covalent Organic Frameworks Comprising Cobalt Porphyrins for Catalytic CO2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reduction | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Covalent Organic Frameworks Comprising Cobalt Porphyrins for Catalytic CO2 Reduction

  18. A Versatile Synthetic Route for the Preparation of Titanium Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Frameworks | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome A Versatile Synthetic Route for the Preparation of Titanium Metal-Organic Frameworks Previous Next List Zou, Lanfang; Feng, Dawei; Liu, Tian-Fu; Chen, Ying-Pin; Yuan, Shuai; Wang, Kecheng; Wang, Xuan; Fordham, Stephen; and Zhou, Hong-Cai. A Versatile Synthetic Route for the Preparation of Titanium Metal-Organic Frameworks. Chem. Sci., 7, 1063-1069 (2016). DOI: 10.1039/c5sc03620h

  19. A versatile synthetic route for the preparation of titanium metal...

    Office of Scientific and Technical Information (OSTI)

    metal-organic frameworks Citation Details In-Document Search Title: A versatile synthetic route for the preparation of titanium metal-organic frameworks Exploitation of new ...

  20. A single crystalline porphyrinic titanium metal–organic framework

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yuan, Shuai; Liu, Tian -Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang; Chen, Ying -Pin; Bosch, Mathieu; Zou, Lanfang; et al

    2015-04-28

    We successfully assembled the photocatalytic titanium-oxo cluster and photosensitizing porphyrinic linker into a metal–organic framework (MOF), namely PCN-22. A preformed titanium-oxo carboxylate cluster is adopted as the starting material to judiciously control the MOF growth process to afford single crystals. This synthetic method is useful to obtain highly crystalline titanium MOFs, which has been a daunting challenge in this field. Moreover, PCN-22 demonstrated permanent porosity and photocatalytic activities toward alcohol oxidation.

  1. CO2 induced phase transitions in diamine-appended metal–organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison L.; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; Smit, Berend

    2015-06-17

    Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal–organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. Herein we demonstrate via quantum chemical calculations that the amines should not be considered firmly anchored to the framework and we explore the mechanism for CO2 adsorption. An ammonium carbamate species is formed viamore » the insertion of CO2 into the M–Namine bonds. Furthermore, we translate the quantum chemical results into isotherms using a coarse grained Monte Carlo simulation technique and show that this adsorption mechanism can explain the characteristic step observed in the experimental isotherm while a previously proposed mechanism cannot. Furthermore, metal analogues have been explored and the CO2 binding energies show a strong metal dependence corresponding to the M–Namine bond strength. We show that this difference can be exploited to tune the pressure at which the step in the isotherm occurs. Additionally, the mmen–Ni2(dobpdc) framework shows Langmuir like behavior, and our simulations show how this can be explained by competitive adsorption between the new model and a previously proposed model.« less

  2. CO2 induced phase transitions in diamine-appended metal–organic frameworks

    SciTech Connect (OSTI)

    Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison L.; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; Smit, Berend

    2015-06-17

    Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal–organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. Herein we demonstrate via quantum chemical calculations that the amines should not be considered firmly anchored to the framework and we explore the mechanism for CO2 adsorption. An ammonium carbamate species is formed via the insertion of CO2 into the M–Namine bonds. Furthermore, we translate the quantum chemical results into isotherms using a coarse grained Monte Carlo simulation technique and show that this adsorption mechanism can explain the characteristic step observed in the experimental isotherm while a previously proposed mechanism cannot. Furthermore, metal analogues have been explored and the CO2 binding energies show a strong metal dependence corresponding to the M–Namine bond strength. We show that this difference can be exploited to tune the pressure at which the step in the isotherm occurs. Additionally, the mmen–Ni2(dobpdc) framework shows Langmuir like behavior, and our simulations show how this can be explained by competitive adsorption between the new model and a previously proposed model.

  3. Metal-doped organic gels and method thereof

    DOE Patents [OSTI]

    Satcher, Jr., Joe H.; Baumann, Theodore F.

    2003-09-02

    Disclosed herein is a sol-gel polymerization process for synthesizing metal-doped organic gels. The process polymerizes metal salts of hydroxylated benzenes or hydroxylated benzene derivatives with alkyl or aryl aldehydes to form metal-doped, wet, organic gels. The gels can then be dried by supercritical solvent extraction to form metal-doped aerogels or by evaporation to form metal-doped xerogels. The aerogels and xerogels can then be pyrolyzed.

  4. Metal-doped organic gels and method thereof

    DOE Patents [OSTI]

    Satcher, Jr., Joe H.; Baumann, Theodore F.

    2007-10-23

    Disclosed herein is a sol-gel polymerization process for synthesizing metal-doped organic gels. The process polymerizes metal salts of hydroxylated benzenes or hydroxylated benzene derivatives with alkyl or aryl aldehydes to form metal-doped, wet, organic gels. The gels can then be dried by supercritical solvent extraction to form metal-doped aerogels or by evaporation to form metal-doped xerogels. The aerogels and xerogels can then be pyrolyzed.

  5. Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Frameworks using Measured and Simulated X-ray Spectroscopy | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks using Measured and Simulated X-ray Spectroscopy Previous Next List Drisdell, Walter S.; Poloni, Robert; McDonald, Thomas M.; Pasal, Tod A.; Wan, Liwen F.; Pemmaraju, C. Das; Vlaisavljevich, Bess; Odoh, Samuel O.; Neaton, Jeffrey B.; Long, Jeffrey R.; Prendergast, David;

  6. Structure-Assisted Functional Anchor Implantation in Robust Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Frameworks with Ultralarge Pores | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Structure-Assisted Functional Anchor Implantation in Robust Metal-Organic Frameworks with Ultralarge Pores Previous Next List Jihye Park , Dawei Feng , and Hong-Cai Zhou, J. Am. Chem. Soc. 137, 1663-1672 (2015) DOI: 10.1021/ja5123528 ja-2014-123528_0006 Abstract: A facile functionalization assisted by the structural attributes of PCN-333 has been studied while maintaining the

  7. Single-Crystal Structure of a Covalent Organic Framework

    SciTech Connect (OSTI)

    Zhang, YB; Su, J; Furukawa, H; Yun, YF; Gandara, F; Duong, A; Zou, XD; Yaghi, OM

    2013-11-06

    The crystal structure of a new covalent organic framework, termed COF-320, is determined by single-crystal 3D electron diffraction using the rotation electron diffraction (RED) method for data collection. The COF crystals are prepared by an imine condensation of tetra-(4-anilyl)methane and 4,4'-biphenyldialdehyde in 1,4-dioxane at 120 degrees C to produce a highly porous 9-fold interwoven diamond net. COF-320 exhibits permanent porosity with a Langmuir surface area of 2400 m(2)/g and a methane total uptake of 15.0 wt % (176 cm(3)/cm(3)) at 25 degrees C and 80 bar. The successful determination of the structure of COF-320 directly from single-crystal samples is an important advance in the development of COF chemistry.

  8. Metal-Organic Heat Carrier Nanofluids

    SciTech Connect (OSTI)

    McGrail, B. Peter; Thallapally, Praveen K.; Blanchard, Jeremy; Nune, Satish K.; Jenks, Jeromy WJ; Dang, Liem X.

    2013-09-01

    Nanofluids, dispersions of metal or oxide nanoparticles in a base working fluid, are being intensively studied due to improvements they offer in thermal properties of the working fluid. However, these benefits have been erratically demonstrated and proven impacts on thermal conductivity are modest and well described from long-established effective medium theory. In this paper, we describe a new class of metal-organic heat carrier (MOHC) nanofluid that offers potential for a larger performance boost in thermal vapor-liquid compression cycles. MOHCs are nanophase porous coordination solids designed to reversibly uptake the working fluid molecules in which the MOHCs are suspended. Additional heat can be extracted in a heat exchanger or solar collector from the endothermic enthalpy of desorption, which is then released as the nanofluid transits through a power generating device such as a turboexpander. Calculations for an R123 MOHC nanofluid indicated potential for up to 15% increase in power output. Capillary tube experiments show that liquid-vapor transitions occur without nanoparticle deposition on the tube walls provided entrance Reynolds number exceeds approximately 100.

  9. Metal-Organic Frameworks with Precisely Designed Interior for Carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dioxide Capture in the Presence of Water | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome with Precisely Designed Interior for Carbon Dioxide Capture in the Presence of Water Previous Next List Alejandro M. Fracaroli, Hiroyasu Furukawa, Mitsuharu Suzuki, Matthew Dodd, Satoshi Okajima, Felipe GĂĄndara, Jeffrey A. Reimer, and Omar M. Yaghi, J. Am. Chem. Soc., 136, 8863-8866 (2014) DOI: 10.1021/ja503296c master.img-012 Abstract: The selective capture of carbon

  10. Guest-Induced Electrical Conductivity in Metal-Organic Frameworks...

    Office of Scientific and Technical Information (OSTI)

    Have feedback or suggestions for a way to improve these results? Save Share this Record Citation Formats MLA APA Chicago Bibtex Export Metadata Endnote Excel CSV XML Save to My ...

  11. Guest-Induced Electrical Conductivity in Metal-Organic Frameworks

    Office of Scientific and Technical Information (OSTI)

    Department of Energy's National Nuclear Security Administration under contract ... NEES NANOSTRUCTURESor ELECTRICAL ENERGY STORAGE Kris Erickson Alexandra Ford ...

  12. A versatile metal-organic framework for carbon dioxide capture...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    exhibits selective adsorption of CO2 over CH4 and excellent catalytic activity in a tandem one-pot deacetalization-Knoevenagel condensation reaction as a cooperative catalyst....

  13. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of (trim)43, NENU-5, and HKUST-1 were also studied for comparison. Remarkably, as a 3D hydrogen-evolving cathode operating in acidic electrolytes, NENU-500 exhibits the highest...

  14. Photochemical deterioration of the organic/metal contacts in organic optoelectronic devices

    SciTech Connect (OSTI)

    Wang Qi; Williams, Graeme; Aziz, Hany; Tsui Ting

    2012-09-15

    We study the effect of exposure to light on a wide range of organic/metal contacts that are commonly used in organic optoelectronic devices and found that irradiation by light in the visible and UV range results in a gradual deterioration in their electrical properties. This photo-induced contact degradation reduces both charge injection (i.e., from the metal to the organic layer) and charge extraction (i.e., from the organic layer to the metal). X-ray photoelectron spectroscopy (XPS) measurements reveal detectable changes in the interface characteristics after irradiation, indicating that the photo-degradation is chemical in nature. Changes in XPS characteristics after irradiation suggests a possible reduction in bonds associated with organic-metal complexes. Measurements of interfacial adhesion strength using the four-point flexure technique reveal a decrease in organic/metal adhesion in irradiated samples, consistent with a decrease in metal-organic bond density. The results shed the light on a new material degradation mechanism that appears to have a wide presence in organic/metal interfaces in general, and which likely plays a key role in limiting the stability of various organic optoelectronic devices such as organic light emitting devices, organic solar cells, and organic photo-detectors.

  15. Strong and Reversible Binding of Carbon Dioxide in a Green Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Framework | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Strong and Reversible Binding of Carbon Dioxide in a Green Metal-Organic Framework Previous Next List Jeremiah J. Gassensmith, Hiroyasu Furukawa, Ronald A. Smaldone, Ross S. Forgan, Youssry Y. Botros, Omar M. Yaghi, and J. Fraser Stoddart, J. Am. Chem. Soc., 2011, 133 (39), pp 15312-15315 DOI: 10.1021/ja206525x Abstract Image Abstract: The efficient capture and storage of gaseous CO2 is a pressing

  16. Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic

    Office of Scientific and Technical Information (OSTI)

    Leakage into an Unconfined, Oxidizing Limestone Aquifer (Journal Article) | SciTech Connect Journal Article: Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic Leakage into an Unconfined, Oxidizing Limestone Aquifer Citation Details In-Document Search Title: Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic Leakage into an Unconfined, Oxidizing Limestone Aquifer An important risk at CO2 storage sites is the potential for groundwater quality impacts. As

  17. Azobenzene-Functionalized Metal-Organic Polyhedra for the Optically

    Office of Scientific and Technical Information (OSTI)

    Responsive Capture and Release of Guest Molecules (Journal Article) | SciTech Connect Azobenzene-Functionalized Metal-Organic Polyhedra for the Optically Responsive Capture and Release of Guest Molecules Citation Details In-Document Search Title: Azobenzene-Functionalized Metal-Organic Polyhedra for the Optically Responsive Capture and Release of Guest Molecules Authors: Park, Jinhee ; Sun, Lin-Bing ; Chen, Ying-Pin ; Perry, Zachary ; Zhou, Hong-Cai Publication Date: 2014-05-06 OSTI

  18. Crystal engineering, structure–function relationships, and the future of metal–organic frameworks

    SciTech Connect (OSTI)

    Allendorf, Mark D.; Stavila, Vitalie

    2014-10-15

    Metal-Organic Frameworks (MOFs) are a rapidly expanding class of hybrid organic-inorganic materials that can be rationally designed and assembled through crystal engineering. The explosion of interest in this subclass of coordination polymers results from their outstanding properties and myriad possible applications that include traditional uses of microporous materials, such as gas storage, separations, and catalysis, to new realms in biomedicine, electronic devices, and and information storage. The objective of this Highlight article is to provide the reader with a sense of where the field stands after roughly fifteen years of research. Remarkable progress has been made, but the barriers to practical and commercial advances are also illuminated. We discuss the basic elements of MOF assembly and present a conceptual hierarchy of structural elements that assists in understanding how unique properties in these materials can be achieved. Structure-function relationships are then discussed; several are now well understood as a result of the focused efforts of many research groups over the past decade. Prospects for practical applications of MOFs in membranes, catalysis, biomedicine, and as active components in electronic and photonic devices are also discussed. Finally, we list key challenges that, in our view, must be addressed for these materials to realize their full potential in the marketplace.

  19. Crystal engineering, structure–function relationships, and the future of metal–organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Allendorf, Mark D.; Stavila, Vitalie

    2014-10-15

    Metal-Organic Frameworks (MOFs) are a rapidly expanding class of hybrid organic-inorganic materials that can be rationally designed and assembled through crystal engineering. The explosion of interest in this subclass of coordination polymers results from their outstanding properties and myriad possible applications that include traditional uses of microporous materials, such as gas storage, separations, and catalysis, to new realms in biomedicine, electronic devices, and and information storage. The objective of this Highlight article is to provide the reader with a sense of where the field stands after roughly fifteen years of research. Remarkable progress has been made, but the barriers tomore » practical and commercial advances are also illuminated. We discuss the basic elements of MOF assembly and present a conceptual hierarchy of structural elements that assists in understanding how unique properties in these materials can be achieved. Structure-function relationships are then discussed; several are now well understood as a result of the focused efforts of many research groups over the past decade. Prospects for practical applications of MOFs in membranes, catalysis, biomedicine, and as active components in electronic and photonic devices are also discussed. Finally, we list key challenges that, in our view, must be addressed for these materials to realize their full potential in the marketplace.« less

  20. Inorganic Metal Oxide/Organic Polymer Nanocomposites And Method Thereof

    DOE Patents [OSTI]

    Gash, Alexander E.; Satcher, Joe H.; Simpson, Randy

    2004-11-16

    A synthetic method for preparation of hybrid inorganic/organic energetic nanocomposites is disclosed herein. The method employs the use of stable metal in organic salts and organic solvents as well as an organic polymer with good solubility in the solvent system to produce novel nanocomposite energetic materials. In addition, fuel metal powders (particularly those that are oxophilic) can be incorporated into composition. This material has been characterized by thermal methods, energy-filtered transmission electron microscopy (EFTEM), N.sub.2 adsoprtion/desorption methods, and Fourier-Transform (FT-IR) spectroscopy. According to these characterization methods the organic polymer phase fills the nanopores of the material, providing superb mixing of the component phases in the energetic nanocomposite.

  1. Biomimicry in metal-organic materials | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Biomimicry in metal-organic materials Previous Next List Muwei Zhang, Zhi-Yuan Gu, Mathieu Bosch, Zachary Perry, Hong-Cai Zhou, Coordination Chemistry Reviews, (2014) DOI: 10.1016/j.ccr.2014.05.031 1-s2.0-S0010854514001672-fx1 Abstract: Nature has evolved a great number of biological molecules which serve as excellent constructional or functional units for metal-organic materials (MOMs). Even though the study of biomimetic

  2. Inorganic metal oxide/organic polymer nanocomposites and method thereof

    DOE Patents [OSTI]

    Gash, Alexander E.; Satcher, Joe H.; Simpson, Randy

    2004-03-30

    A synthetic method for preparation of hybrid inorganic/organic energetic nanocomposites is disclosed herein. The method employs the use of stable metal inorganic salts and organic solvents as well as an organic polymer with good solubility in the solvent system to produce novel nanocomposite energetic materials. In addition, fuel metal powders (particularly those that are oxophillic) can be incorporated into composition. This material has been characterized by thermal methods, energy-filtered transmission electron microscopy (EFTEM), N.sub.2 adsoprtion/desorption methods, and Fourier-Transform (FT-IR) spectroscopy. According to these characterization methods the organic polymer phase fills the nanopores of the composite material, providing superb mixing of the component phases in the energetic nanocomposite.

  3. Short-Term Metal/Organic Interface Stability Investigations of Organic Photovoltaic Devices: Preprint

    SciTech Connect (OSTI)

    Reese, M. O.; Morfa, A. J.; White, M. S.; Kopidakis, N.; Shaheen, S. E.; Rumbles, G.; Ginley, D. S.

    2008-05-01

    This paper addresses one source of degradation in OPV devices: the metal/organic interface. The basic approach was to study the completed device stability vs. the stability of the organic film itself as shown in subsequent devices fabricated from the films.

  4. Method of making metal-doped organic foam products

    DOE Patents [OSTI]

    Rinde, James A. (Livermore, CA)

    1981-01-01

    Organic foams having a low density and very small cell size and method for roducing same in either a metal-loaded or unloaded (nonmetal loaded) form are described. Metal-doped foams are produced by soaking a polymer gel in an aqueous solution of desired metal salt, soaking the gel successively in a solvent series of decreasing polarity to remove water from the gel and replace it with a solvent of lower polarity with each successive solvent in the series being miscible with the solvents on each side and being saturated with the desired metal salt, and removing the last of the solvents from the gel to produce the desired metal-doped foam having desired density cell size, and metal loading. The unloaded or metal-doped foams can be utilized in a variety of applications requiring low density, small cell size foam. For example, rubidium-doped foam made in accordance with the invention has utility in special applications, such as in x-ray lasers.

  5. Use of metal organic fluors for spectral discrimination of neutrons and gammas.

    SciTech Connect (OSTI)

    Allendorf, Mark D.; Doty, F. Patrick; Feng, Patrick L.

    2010-09-01

    A new method for spectral shape discrimination (SSD) of fast neutrons and gamma rays has been investigated. Gammas interfere with neutron detection, making efficient discrimination necessary for practical applications. Pulse shape discrimination (PSD) in liquid organic scintillators is currently the most effective means of gamma rejection. The hazardous liquids, restrictions on volume, and the need for fast timing are drawbacks to traditional PSD scintillators. In this project we investigated harvesting excited triplet states to increase scintillation yield and provide distinct spectral signatures for gammas and neutrons. Our novel approach relies on metal-organic phosphors to convert a portion of the energy normally lost to the scintillation process into useful luminescence with sub-microsecond lifetimes. The approach enables independent control over delayed luminescence wavelength, intensity, and timing for the first time. We demonstrated that organic scintillators, including plastics, nanoporous framework materials, and oil-based liquids can be engineered for both PSD and SSD.

  6. Zeolite-like metal–organic frameworks (ZMOFs): Design, synthesis, and properties

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Eddaoudi, Mohamed; Sava, Dorina F.; Eubank, Jarrod F.; Adil, Karim; Guillerm, Vincent

    2015-10-24

    This study highlights various design and synthesis approaches toward the construction of ZMOFs, which are metal–organic frameworks (MOFs) with topologies and, in some cases, features akin to traditional inorganic zeolites. The interest in this unique subset of MOFs is correlated with their exceptional characteristics arising from the periodic pore systems and distinctive cage-like cavities, in conjunction with modular intra- and/or extra-framework components, which ultimately allow for tailoring of the pore size, pore shape, and properties towards specific applications.

  7. Composites for removing metals and volatile organic compounds and method thereof

    DOE Patents [OSTI]

    Coronado, Paul R. (Livermore, CA); Coleman, Sabre J. (Oakland, CA); Reynolds, John G. (San Ramon, CA)

    2006-12-12

    Functionalized hydrophobic aerogel/solid support structure composites have been developed to remove metals and organic compounds from aqueous and vapor media. The targeted metals and organics are removed by passing the aqueous or vapor phase through the composite which can be in molded, granular, or powder form. The composites adsorb the metals and the organics leaving a purified aqueous or vapor stream. The species-specific adsorption occurs through specific functionalization of the aerogels tailored towards specific metals and/or organics. After adsorption, the composites can be disposed of or the targeted metals and/or organics can be reclaimed or removed and the composites recycled.

  8. Cooperative Cluster Metalation and Ligand Migration in Zirconium

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal-Organic Frameworks | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Cluster Metalation and Ligand Migration in Zirconium Metal-Organic Frameworks Previous Next List Yuan, Shuai; Chen, Ying-Pin; Qin, Junsheng; Lu, Weigang; Wang, Xuan; Zhang, Qiang; Bosch, Mathieu; Liu, Tian-Fu; Lian, Xizhen; and Zhou, Hong-Cai. Cooperative Cluster Metalation and Ligand Migration in Zirconium Metal-Organic Frameworks. Angew. Chem., Int. Ed., 54, 14696-14700 (2015). DOI:

  9. New metal-organic nanomaterials synthesized by laser irradiation of organic liquids

    SciTech Connect (OSTI)

    Kuzmin, Stanislav L.; Wesolowski, Michal J.; Duley, Walter W.

    2014-03-31

    A new type of metal-organic composition consisting of clusters of nanoparticles has been synthesised by laser irradiation of metallocene/benzene solutions. The metallocene molecules in this reaction become the source of the metal. Exposure to high-energy femtosecond laser pulses dehydrogenate benzene molecules and initiate the high-temperature high-pressure conditions that results in the synthesis of new materials. Irradiation experiments have been carried out on ferrocene/benzene and on other solutions. With ferrocene the synthesis of a new compound has been confirmed by X-ray powder diffraction as the peaks detected do not correspond to any known substance in the Crystallography Open Database. Theoretical simulation of the periodic structure of this new carbide predicts that it has hexagonal symmetry and a unit cell with a = 3.2A and c =2.8A. The exact structure is still uncertain but may be determined from scanning tunneling microscope (STM) studies.

  10. Confinement of Metal-Organic Polyhedra in Silica Nanopores | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Confinement of Metal-Organic Polyhedra in Silica Nanopores

  11. Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework

    SciTech Connect (OSTI)

    Cai, SL; Zhang, YB; Pun, AB; He, B; Yang, JH; Toma, FM; Sharp, ID; Yaghi, OM; Fan, J; Zheng, SR; Zhang, WG; Liu, Y

    2014-09-16

    Despite the high charge-carrier mobility in covalent organic frameworks (COFs), the low intrinsic conductivity and poor solution processability still impose a great challenge for their applications in flexible electronics. We report the growth of oriented thin films of a tetrathiafulvalene-based COF (TTF-COF) and its tunable doping. The porous structure of the crystalline TTF-COF thin film allows the diffusion of dopants such as I-2 and tetracyanoquinodimethane (TCNQ) for redox reactions, while the closely packed 2D grid sheets facilitate the cross-layer delocalization of thus-formed TTF radical cations to generate more conductive mixed-valence TTF species, as is verified by UV-vis-NIR and electron paramagnetic resonance spectra. Conductivity as high as 0.28 S m(-1) is observed for the doped COF thin films, which is three orders of magnitude higher than that of the pristine film and is among the highest for COF materials.

  12. A stepwise transition from microporosity to mesoporosity in metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    stepwise transition from microporosity to mesoporosity in metal-organic frameworks by thermal treatment Previous Next List Daqiang Yuan, Dan Zhao, Daren J. Timmons and Hong-Cai...

  13. A Reversible Crystallinity-Preserving Phase Transition in Metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reversible Crystallinity-Preserving Phase Transition in Metal-Organic Frameworks: Discovery, Mechanistic Studies, and Potential Applications Previous Next List Liu, Dahuan; Liu,...

  14. Crystal Engineering on Superpolyhedral Building Blocks in Metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    on Superpolyhedral Building Blocks in Metal-Organic Frameworks Applied in Gas Adsorption. Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater., 71, 613-618 (2015). DOI:...

  15. Method for separating contaminants from solution employing an organic-stabilized metal-hydroxy gel

    DOE Patents [OSTI]

    Alexander, Donald H. (212 High Meadows, Richland, WA 99352)

    1996-01-01

    Metals and organics are extracted from solution by co-precipitating them with a gel comprising aluminum hydroxide and a complexing agent such as EDTA. After the gel is processed to remove the metals and organics, it can be recycled for further use by dissolving it in a high-pH solution, leaving no secondary waste stream. A number of alternative complexing agents perform better than EDTA.

  16. Investigating the validity of the Knudsen prescription for diffusivities in a mesoporous covalent organic framework

    SciTech Connect (OSTI)

    Krishna, Rajamani; van Baten, Jasper M.

    2011-04-27

    Molecular dynamics (MD) simulations were performed to determine the self-diffusivity (Di,self) and the Maxwell–Stefan diffusivity (ĐI) of hydrogen, argon, carbon dioxide, methane, ethane, propane, n-butane, n-pentane, and n-hexane in BTP-COF, which is a covalent organic framework (COF) that has one-dimensional 3.4-nm-sized channels. The MD simulations show that the zero-loading diffusivity (ĐI(0)) is consistently lower, by up to a factor of 10, than the Knudsen diffusivity (Di,Kn) values. The ratio ĐI(0)/Di,Kn is found to correlate with the isosteric heat of adsorption, which, in turn, is a reflection of the binding energy for adsorption on the pore walls: the stronger the binding energy, the lower the ratio ĐI(0)/Di,Kn. The diffusion selectivity, which is defined by the ratio D1,self/D2,self for binary mixtures, was determined to be significantly different from the Knudsen selectivity (M2/M1)1/2, where MI is the molar mass of species i. For mixtures in which component 2 is more strongly adsorbed than component 1, the expression (D1,self/D2,self)/(M2/M1)1/2 has values in the range of 1–10; the departures from the Knudsen selectivity increased with increasing differences in adsorption strengths of the constituent species. The results of this study have implications in the modeling of diffusion within mesoporous structures, such as MCM-41 and SBA-15.

  17. Metal-Containing Organic and Carbon Aerogels for Hydrogen Storage

    SciTech Connect (OSTI)

    Satcher, Jr., J H; Baumann, T F; Herberg, J L

    2005-01-10

    This document and the accompanying manuscript summarize the technical accomplishments of our one-year LDRD-ER effort. Hydrogen storage and hydrogen fuel cells are important components of the 2003 Hydrogen Fuel Initiative focused on the reduction of America's dependence on oil. To compete with oil as an energy source, however, one must be able to transport and utilize hydrogen at or above the target set by DOE (6 wt.% H{sub 2}) for the transportation sector. Other than liquid hydrogen, current technology falls well short of this DOE target. As a result, a variety of materials have recently been investigated to address this issue. Carbon nanostructures have received significant attention as hydrogen storage materials due to their low molecular weight, tunable microporosity and high specific surface areas. For example, the National Renewable Energy Laboratory (NREL) achieved 5 to 10 wt.% H{sub 2} storage using metal-doped carbon nanotubes. That study showed that the intimate mix of metal nanoparticles with graphitic carbon resulted in the unanticipated hydrogen adsorption at near ambient conditions. The focus of our LDRD effort was the investigation of metal-doped carbon aerogels (MDCAs) as hydrogen storage materials. In addition to their low mass densities, continuous porosities and high surface areas, these materials are promising candidates for hydrogen storage because MDCAs contain a nanometric mix of metal nanoparticles and graphitic nanostructures. For FY04, our goals were to: (1) prepare a variety of metal-doped CAs (where the metal is cobalt, nickel or iron) at different densities and carbonization temperatures, (2) characterize the microstructure of these materials and (3) initiate hydrogen adsorption/desorption studies to determine H2 storage properties of these materials. Since the start of this effort, we have successfully prepared and characterized Ni- and Co-doped carbon aerogels at different densities and carbonization temperatures. The bulk of this work is described in the attached manuscript entitled 'Formation of Carbon Nanostructures in Cobalt- and Nickel- Doped Carbon Aerogels'. This one-year effort has lead to our incorporation into the DOE Carbon-based Hydrogen Storage Center of Excellence at NREL, with funding from DOE's Energy Efficiency and Renewable Energy (EERE) Program starting in FY05.

  18. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman; Denis J. (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2011-03-29

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  19. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman, Denis (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2009-01-06

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  20. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman, Denis J. (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2011-03-15

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  1. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman, Denis J. (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2011-05-03

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  2. Substrate and environmental controls on microbial assimilation of soil organic carbon: a framework for Earth System Models

    SciTech Connect (OSTI)

    Xu, Xiaofeng; Schimel, Joshua; Thornton, Peter E; Song, Xia; Yuan, Fengming; Goswami, Santonu

    2014-01-01

    Microbial assimilation of soil organic carbon is one of the fundamental processes of global carbon cycling and it determines the magnitude of microbial biomass in soils. Mechanistic understanding of microbial assimilation of soil organic carbon and its controls is important for to improve Earth system models ability to simulate carbon-climate feedbacks. Although microbial assimilation of soil organic carbon is broadly considered to be an important parameter, it really comprises two separate physiological processes: one-time assimilation efficiency and time-dependent microbial maintenance energy. Representing of these two mechanisms is crucial to more accurately simulate carbon cycling in soils. In this study, a simple modeling framework was developed to evaluate the substrate and environmental controls on microbial assimilation of soil organic carbon using a new term: microbial annual active period (the length of microbes remaining active in one year). Substrate quality has a positive effect on microbial assimilation of soil organic carbon: higher substrate quality (lower C:N ratio) leads to higher ratio of microbial carbon to soil organic carbon and vice versa. Increases in microbial annual active period from zero stimulate microbial assimilation of soil organic carbon; however, when microbial annual active period is longer than an optimal threshold, increasing this period decreases microbial biomass. The simulated ratios of soil microbial biomass to soil organic carbon are reasonably consistent with a recently compiled global dataset at the biome-level. The modeling framework of microbial assimilation of soil organic carbon and its controls developed in this study offers an applicable ways to incorporate microbial contributions to the carbon cycling into Earth system models for simulating carbon-climate feedbacks and to explain global patterns of microbial biomass.

  3. A Physically Based Framework for Modelling the Organic Fractionation of Sea Spray Aerosol from Bubble Film Langmuir Equilibria

    SciTech Connect (OSTI)

    Burrows, Susannah M.; Ogunro, O.; Frossard, Amanda; Russell, Lynn M.; Rasch, Philip J.; Elliott, S.

    2014-12-19

    The presence of a large fraction of organic matter in primary sea spray aerosol (SSA) can strongly affect its cloud condensation nuclei activity and interactions with marine clouds. Global climate models require new parameterizations of the SSA composition in order to improve the representation of these processes. Existing proposals for such a parameterization use remotely-sensed chlorophyll-a concentrations as a proxy for the biogenic contribution to the aerosol. However, both observations and theoretical considerations suggest that existing relationships with chlorophyll-a, derived from observations at only a few locations, may not be representative for all ocean regions. We introduce a novel framework for parameterizing the fractionation of marine organic matter into SSA based on a competitive Langmuir adsorption equilibrium at bubble surfaces. Marine organic matter is partitioned into classes with differing molecular weights, surface excesses, and Langmuir adsorption parameters. The classes include a lipid-like mixture associated with labile dissolved organic carbon (DOC), a polysaccharide-like mixture associated primarily with semi-labile DOC, a protein-like mixture with concentrations intermediate between lipids and polysaccharides, a processed mixture associated with recalcitrant surface DOC, and a deep abyssal humic-like mixture. Box model calculations have been performed for several cases of organic adsorption to illustrate the underlying concepts. We then apply the framework to output from a global marine biogeochemistry model, by partitioning total dissolved organic carbon into several classes of macromolecule. Each class is represented by model compounds with physical and chemical properties based on existing laboratory data. This allows us to globally map the predicted organic mass fraction of the nascent submicron sea spray aerosol. Predicted relationships between chlorophyll-\\textit{a} and organic fraction are similar to existing empirical parameterizations, but can vary between biologically productive and non-productive regions, and seasonally within a given region. Major uncertainties include the bubble film thickness at bursting and the variability of organic surfactant activity in the ocean, which is poorly constrained. In addition, marine colloids and cooperative adsorption of polysaccharides may make important contributions to the aerosol, but are not included here. This organic fractionation framework is an initial step towards a closer linking of ocean biogeochemistry and aerosol chemical composition in Earth system models. Future work should focus on improving constraints on model parameters through new laboratory experiments or through empirical fitting to observed relationships in the real ocean and atmosphere, as well as on atmospheric implications of the variable composition of organic matter in sea spray.

  4. Hybrid metal organic scintillator materials system and particle detector

    DOE Patents [OSTI]

    Bauer, Christina A.; Allendorf, Mark D.; Doty, F. Patrick; Simmons, Blake A.

    2011-07-26

    We describe the preparation and characterization of two zinc hybrid luminescent structures based on the flexible and emissive linker molecule, trans-(4-R,4'-R') stilbene, where R and R' are mono- or poly-coordinating groups, which retain their luminescence within these solid materials. For example, reaction of trans-4,4'-stilbenedicarboxylic acid and zinc nitrate in the solvent dimethylformamide (DMF) yielded a dense 2-D network featuring zinc in both octahedral and tetrahedral coordination environments connected by trans-stilbene links. Similar reaction in diethylformamide (DEF) at higher temperatures resulted in a porous, 3-D framework structure consisting of two interpenetrating cubic lattices, each featuring basic to zinc carboxylate vertices joined by trans-stilbene, analogous to the isoreticular MOF (IRMOF) series. We demonstrate that the optical properties of both embodiments correlate directly with the local ligand environments observed in the crystal structures. We further demonstrate that these materials produce high luminescent response to proton radiation and high radiation tolerance relative to prior scintillators. These features can be used to create sophisticated scintillating detection sensors.

  5. Composition and process for organic and metal contaminant fixation in soil

    DOE Patents [OSTI]

    Schwitzgebel, Klaus (7507 Chimney Corners, Austin, TX 78731)

    1994-02-08

    A method and compositions using a first ferrous iron containing solution with the iron concentration in excess of theoretical requirements to treat a contaminated site to reduce hexavalent chromium to trivalent chromium and coprecipitate trivalent chromium with other heavy metals and using a second solution of silicate containing a destabilizing salt to form a relatively impermeable gel in the contaminated site thereby fixing metals and organics to the extent that there should be no detectable ground water contamination.

  6. Confinement of Metal-Organic Polyhedra in Silica Nanopores | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Confinement of Metal-Organic Polyhedra in Silica Nanopores Previous Next List Lin-Bing Sun, Jian-Rong Li, Weigang Lu, Zhi-Yuan Gu, Zhiping Luo, and Hong-Cai Zhou, J. Am. Chem. Soc., 2012, 134 (38), pp 15923-15928 DOI: 10.1021/ja3063925 Abstract Image Abstract: Metal-organic polyhedra (MOPs) have been incorporated into silica nanopores for the first time. Three MOPs with identical geometries but different ligand

  7. Design and Synthesis of Nucleobase-Incorporated Metal-Organic Materials |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Design and Synthesis of Nucleobase-Incorporated Metal-Organic Materials Previous Next List Zhang, Muwei; Lu, Weigang; Li, Jian-Rong; Bosch, Mathieu; Chen,Ying-Pin; Liu, Tian-Fu; Liu, Yangyang; Zhou, Hong-Cai. Design and Synthesis of Nucleobase-Incorporated Metal-Organic Materials. Inorg. Chem. Front., 1, 159-162 (2015). DOI: 10.1039/c3qi00042g design&synthesis Abstract: Two nucleobase-incorporated

  8. Design and synthesis of nucleobase-incorporated metal-organic materials |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Design and synthesis of nucleobase-incorporated metal-organic materials Previous Next List Muwei Zhang, Weigang Lu, Jian-Rong Li, Mathieu Bosch, Ying-Pin Chen, Tian-Fu Liu, Yangyang Liu and Hong-Cai Zhou, Inorg. Chem. Front., 1, 159-162 (2014) DOI: 10.1039/C3QI00042G GA Abstract: Two nucleobase-incorporated metal-organic materials were designed, synthesized and structurally characterized. PCN-530 is among the

  9. Novel metal-organic frameworks for efficient stationary sources via oxyfuel combustion

    SciTech Connect (OSTI)

    Nenoff, Tina M.; Sava Gallis, Dorina Florentina; Parkes, Marie Vernell; Greathouse, Jeffery A.; Rodriguez, Mark A.; Paap, Scott M; Williams, Timothy; Shaddix, Christopher R.

    2015-09-01

    Oxy-fuel combustion is a well-known approach to improve the heat transfer associated with stationary energy processes. Its overall penetration into industrial and power markets is constrained by the high cost of existing air separation technologies for generating oxygen. Cryogenic air separation is the most widely used technology for generating oxygen but is complex and expensive. Pressure swing adsorption is a competing technology that uses activated carbon, zeolites and polymer membranes for gas separations. However, it is expensive and limited to moderate purity O? . MOFs are cutting edge materials for gas separations at ambient pressure and room temperature, potentially revolutionizing the PSA process and providing dramatic process efficiency improvements through oxy-fuel combustion. This LDRD combined (1) MOF synthesis, (2) gas sorption testing, (3) MD simulations and crystallography of gas siting in pores for structure-property relationship, (4) combustion testing and (5) technoeconomic analysis to aid in real-world implementation.

  10. Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp)

    SciTech Connect (OSTI)

    Sun, Xiuquan; Wick, Collin D.; Thallapally, Praveen K.; McGrail, B. Peter; Dang, Liem X.

    2011-03-31

    Molecular dynamic simulations were carried out to study the sorption, structural properties, and diffusivities of n-hexane and cyclohexane adsorbed in Ni2(dhtp). The results indicated strong interactions between the alkanes and the host material. The free energy perturbation method was employed to investigate the adsorption free energies of methane, ethane, n-butane, n-hexane and cyclohexane. For linear alkanes, the free energy lowered as the length of the carbon chain increased. Also, the adsorption of n-hexane was preferred over cyclohexane, due to its ability to rearrange its structure to maximize contacts with the host. Furthermore, due to the large pore size of Ni2(dhtp), higher loadings of alkanes did not significantly affect the alkane structure, and enhanced the free energy of adsorption for subsequent alkanes being loaded. According to our studies, Ni2(dhtp) has a very promising potential for adsorption and storage of alkanes. This work was supported by the US Department of Energy Basic Energy Sciences' Chemical Sciences, Geosciences & Biosciences Division. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  11. Tuning the Moisture and Thermal Stability of Metal-Organic Frameworks...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    (MOFs) with different dialkoxy-substituents of formula Cu2(TPTC-OR) (TPTC-OR 2',5'-dialkyloxy-1,1':4',1''-terphenyl-3,3'',5,5''-tetracarboxylate, R Me, Et, nPr, nHex)...

  12. A Framework for Organizing Current and Future Electric Utility Regulatory and Business Models

    Broader source: Energy.gov [DOE]

    In this report, we will present a descriptive and organizational framework for incremental and fundamental changes to regulatory and utility business models in the context of clean energy public policy goals. We will also discuss the regulated utility's role in providing value-added services that relate to distributed energy resources, identify the "openness" of customer information and utility networks necessary to facilitate change, and discuss the relative risks, and the shifting of risks, for utilities and customers.

  13. Surface functionalization of metal?organic polyhedron for homogeneous cyclopropanation catalysis

    SciTech Connect (OSTI)

    Lu, Weigang; Yuan, Daqiang; Yakovenko, Andrey; Zhou, Hong-Cai

    2012-03-13

    A super-paddlewheel (comprised of two paddlewheels) metal-organic polyhedron (MOP) containing surface hydroxyl groups was synthesized and characterized. Condensation reactions with linear alkyl anhydrides lead to new MOPs with enhanced solubility. As a result, the surface-modified MOP 4 was demonstrated as a homogeneous Lewis-acid catalyst.

  14. Metal-organic scintillator crystals for X-ray, gamma ray, and neutron detection

    DOE Patents [OSTI]

    Boatner, Lynn A (Oak Ridge, TN); Kolopus, James A. (Clinton, TN); Neal, John S (Knoxville, TN); Ramey, Joanne Oxendine (Knoxville, TN); Wisniewski, Dariusz J (Torun, PL)

    2012-01-03

    New metal-organic materials are useful as scintillators and have the chemical formula LX.sub.3(CH.sub.3OH).sub.4 where L is Y, Sc, or a lanthanide element, and X is a halogen element. An example of the scintillator materials is CeCl.sub.3(CH.sub.3OH).sub.4.

  15. Life cycle cost study for coated conductor manufacture by metal organic chemical vapor deposition

    SciTech Connect (OSTI)

    Chapman, J.N.

    1999-07-13

    The purpose of this report is to calculate the cost of producing high temperature superconducting wire by the Metal Organic Chemical Vapor Deposition (MOCVD) process. The technology status is reviewed from the literature and a plant conceptual design is assumed for the cost calculation. The critical issues discussed are the high cost of the metal organic precursors, the material utilization efficiency and the capability of the final product as measured by the critical current density achieved. Capital, operating and material costs are estimated and summed as the basis for calculating the cost per unit length of wire. Sensitivity analyses of key assumptions are examined to determine their effects on the final wire cost. Additionally, the cost of wire on the basis of cost per kiloampere per meter is calculated for operation at lower temperatures than the liquid nitrogen boiling temperature. It is concluded that this process should not be ruled out on the basis of high cost of precursors alone.

  16. The role of atropisomers on the photo-reactivity and fatigue of diarylethene-based metal–organic frameworks

    SciTech Connect (OSTI)

    Walton, Ian M.; Cox, Jordan M.; Benson, Cassidy A.; Patel, Dinesh G.; Chen, Yu-Sheng; Benedict, Jason B.

    2016-01-01

    Photo-responsive metal–organic frameworks (MOFs) are one example of light controlled smart materials for use in advanced sensors, data storage, actuators and molecular switches. Herein we show the design, synthesis and characterization of a photo-responsive linker that is subsequently reacted to yield MOF single crystals. The photo-responsive properties of the resulting UBMOF-2 arise from the photo-induced cyclization of the diarylethene moiety designed into the linker. Computational modeling to assess the relative energies of linker atropisomers reveals a large energetic barrier preventing facile interconversion between key species. The role of this barrier on the observed photo-induced fatigue provides useful insight into the development of advanced photo-responsive nanoporous materials.

  17. Pore-Controlled Formation of 0D Metal Complexes in Anionic 3D...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pore-Controlled Formation of 0D Metal Complexes in Anionic 3D Metal-Organic Frameworks Previous Next List Muwei Zhang, Mathieu Boscha and Hong-Cai Zhou, Cryst. Eng. Comm, 17,...

  18. A modular molecular framework for utility in small-molecule solution-processed organic photovoltaic devices

    SciTech Connect (OSTI)

    Welch, Gregory C; Perez, Louis A.; Hoven, Corey V.; Zhang, Yuan; Dang, Xuan-Dung; Sharenko, Alexander; Toney, Michael F.; Kramer, Edward J.; Nguyen, Thuc-Quyen; Bazan, Guillermo C.

    2011-01-01

    We report on the design, synthesis and characterization of light harvesting small molecules for use in solution-processed small molecule bulk heterojunction (SM-BHJ) solar cell devices. These molecular materials are based upon an acceptor/donor/acceptor (A/D/A) core with donor endcapping units. Utilization of a dithieno(3,2-b;2',3'-d)silole (DTS) donor and pyridal[2,1,3]thiadiazole (PT) acceptor leads to strong charge transfer characteristics, resulting in broad optical absorption spectra extending well beyond 700 nm. SM-BHJ solar cell devices fabricated with the specific example 5,5'-bis{7-(4-(5-hexylthiophen-2-yl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine}-3,3'-di-2-ethylhexylsilylene-2,2'-bithiophene (6) as the donor and [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor component showed short circuit currents above -10 mA cm-2 and power conversion efficiencies (PCEs) over 3%. Thermal processing is a critical factor in obtaining favorable active layer morphologies and high PCE values. A combination of UV-visible spectroscopy, conductive and photo-conductive atomic force microscopies, dynamic secondary mass ion spectrometry (DSIMS), and grazing incident wide angle X-ray scattering (GIWAXS) experiments were carried out to characterize how thermal treatment influences the active layer structure and organization.

  19. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Hayashi, Hideki; Banerjee, Rahul; Park, Kyo Sung; Wang, Bo; Cote, Adrien P

    2012-11-20

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  20. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M.; Hayashi, Hideki; Banerjee, Rahul; Park, Kyo Sung; Wang, Bo; Cote, Adrien P.

    2014-08-19

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  1. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Furukawa, Hiroyasu; Wang, Bo

    2013-07-09

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  2. Metal-organic molecular device for non-volatile memory storage

    SciTech Connect (OSTI)

    Radha, B., E-mail: radha.boya@manchester.ac.uk, E-mail: kulkarni@jncasr.ac.in; Sagade, Abhay A.; Kulkarni, G. U., E-mail: radha.boya@manchester.ac.uk, E-mail: kulkarni@jncasr.ac.in [Chemistry and Physics of Materials Unit and DST Unit on Nanoscience, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore 560064 (India)

    2014-08-25

    Non-volatile memory devices have been of immense research interest for their use in active memory storage in powered off-state of electronic chips. In literature, various molecules and metal compounds have been investigated in this regard. Molecular memory devices are particularly attractive as they offer the ease of storing multiple memory states in a unique way and also represent ubiquitous choice for miniaturized devices. However, molecules are fragile and thus the device breakdown at nominal voltages during repeated cycles hinders their practical applicability. Here, in this report, a synergetic combination of an organic molecule and an inorganic metal, i.e., a metal-organic complex, namely, palladium hexadecylthiolate is investigated for memory device characteristics. Palladium hexadecylthiolate following partial thermolysis is converted to a molecular nanocomposite of Pd(II), Pd(0), and long chain hydrocarbons, which is shown to exhibit non-volatile memory characteristics with exceptional stability and retention. The devices are all solution-processed and the memory action stems from filament formation across the pre-formed cracks in the nanocomposite film.

  3. Stabilization of Rocky Flats combustible residues contaminated with plutonium metal and organic solvents

    SciTech Connect (OSTI)

    Bowen, S.M.; Cisneros, M.R.; Jacobson, L.L.; Schroeder, N.C.; Ames, R.L.

    1998-09-30

    This report describes tests on a proposed flowsheet designed to stabilize combustible residues that were generated at the Rocky Flats Environmental Technology Site (RFETS) during the machining of plutonium metal. Combustible residues are essentially laboratory trash contaminated with halogenated organic solvents and plutonium metal. The proposed flowsheet, designed by RFETS, follows a glovebox procedure that includes (1) the sorting and shredding of materials, (2) a low temperature thermal desorption of solvents from the combustible materials, (3) an oxidation of plutonium metal with steam, and (4) packaging of the stabilized residues. The role of Los Alamos National Laboratory (LANL) in this study was to determine parameters for the low temperature thermal desorption and steam oxidation steps. Thermal desorption of carbon tetrachloride (CCl{sub 4}) was examined using a heated air stream on a Rocky Flats combustible residue surrogate contaminated with CCl{sub 4}. Three types of plutonium metal were oxidized with steam in a LANL glovebox to determine the effectiveness of this procedure for residue stabilization. The results from these LANL experiments are used to recommend parameters for the proposed RFETS stabilization flowsheet.

  4. Method of making AlInSb by metal-organic chemical vapor deposition

    DOE Patents [OSTI]

    Biefeld, Robert M. (Albuquerque, NM); Allerman, Andrew A. (Albuquerque, NM); Baucom, Kevin C. (Albuquerque, NM)

    2000-01-01

    A method for producing aluminum-indium-antimony materials by metal-organic chemical vapor deposition (MOCVD). This invention provides a method of producing Al.sub.X In.sub.1-x Sb crystalline materials by MOCVD wherein an Al source material, an In source material and an Sb source material are supplied as a gas to a heated substrate in a chamber, said Al source material, In source material, and Sb source material decomposing at least partially below 525.degree. C. to produce Al.sub.x In.sub.1-x Sb crystalline materials wherein x is greater than 0.002 and less than one.

  5. Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal-Organic Frameworks | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks Previous Next List William Morris, Boris Volosskiy, Selcuk Demir, Felipe GĂĄndara, Psaras L. McGrier, Hiroyasu Furukawa, Duilio Cascio, J. Fraser Stoddart, and Omar M. Yaghi, Inorg. Chem., 2012, 51 (12), pp 6443-6445 DOI: 10.1021/ic300825s Abstract Image Abstract: Three new metal-organic

  6. High mobility single-crystalline-like GaAs thin films on inexpensive flexible metal substrates by metal-organic chemical vapor deposition

    SciTech Connect (OSTI)

    Dutta, P. Rathi, M.; Gao, Y.; Yao, Y.; Selvamanickam, V.; Zheng, N.; Ahrenkiel, P.; Martinez, J.

    2014-09-01

    We demonstrate heteroepitaxial growth of single-crystalline-like n and p-type doped GaAs thin films on inexpensive, flexible, and light-weight metal foils by metal-organic chemical vapor deposition. Single-crystalline-like Ge thin film on biaxially textured templates made by ion beam assisted deposition on metal foil served as the epitaxy enabling substrate for GaAs growth. The GaAs films exhibited strong (004) preferred orientation, sharp in-plane texture, low grain misorientation, strong photoluminescence, and a defect density of ?10{sup 7?}cm{sup ?2}. Furthermore, the GaAs films exhibited hole and electron mobilities as high as 66 and 300?cm{sup 2}/V-s, respectively. High mobility single-crystalline-like GaAs thin films on inexpensive metal substrates can pave the path for roll-to-roll manufacturing of flexible III-V solar cells for the mainstream photovoltaics market.

  7. metals Fischer, S.H.; Grubelich, M.C. 37 INORGANIC, ORGANIC,...

    Office of Scientific and Technical Information (OSTI)

    IGNITION; MIXTURES; PRODUCTION; REACTION HEAT; SPECIFIC HEAT; STABILITY Thermite (metal oxide) mixtures, intermetallic reactants, and metal fuels have long been used in...

  8. Mechanistic Studies of Charge Injection from Metallic Electrodes into Organic Semiconductors Mediated by Ionic Functionalities: Final Report

    SciTech Connect (OSTI)

    Nguyen, Thuc-Quyen; Bazan, Guillermo; Mikhailovsky, Alexander

    2014-04-15

    Metal-organic semiconductor interfaces are important because of their ubiquitous role in determining the performance of modern electronics such as organic light emitting diodes (OLEDs), fuel cells, batteries, field effect transistors (FETs), and organic solar cells. Interfaces between metal electrodes required for external wiring to the device and underlying organic structures directly affect the charge carrier injection/collection efficiency in organic-based electronic devices primarily due to the mismatch between energy levels in the metal and organic semiconductor. Environmentally stable and cost-effective electrode materials, such as aluminum and gold typically exhibit high potential barriers for charge carriers injection into organic devices leading to increased operational voltages in OLEDs and FETs and reduced charge extraction in photovoltaic devices. This leads to increased power consumption by the device, reduced overall efficiency, and decreased operational lifetime. These factors represent a significant obstacle for development of next generation of cheap and energy-efficient components based on organic semiconductors. It has been noticed that introduction of organic materials with conjugated backbone and ionic pendant groups known as conjugated poly- and oligoelectrolytes (CPEs and COEs), enables one to reduce the potential barriers at the metal-organic interface and achieve more efficient operation of a device, however exact mechanisms of the phenomenon have not been understood. The goal of this project was to delineate the function of organic semiconductors with ionic groups as electron injection layers. The research incorporated a multidisciplinary approach that encompassed the creation of new materials, novel processing techniques, examination of fundamental electronic properties and the incorporation of the resulting knowledgebase into development of novel organic electronic devices with increased efficiency, environmental stability, and reduced cost. During the execution of the project, main efforts were focused on the synthesis of new charge-bearing organic materials, such as CPEs and COEs, and block copolymers with neutral and ionic segments, studies of mechanisms responsible for the charge injection modulation in devices with ionic interlayers, and use of naturally occurring charged molecules for creation of enhanced devices. The studies allowed PIs to demonstrate the usefulness of the proposed approach for the improvement of operational parameters in model OLED and FET systems resulting in increased efficiency, decreased contact resistance, and possibility to use stable metals for fabrication of device electrodes. The successful proof-of-the-principle results potentially promise development of light-weight, low fabrication cost devices which can be used in consumer applications such as displays, solar cells, and printed electronic devices. Fundamental mechanisms responsible for the phenomena observed have been identified thus advancing the fundamental knowledgebase.

  9. Determining the exchange parameters of spin-1 metal-organic molecular magnets in pulsed magnetic fields

    SciTech Connect (OSTI)

    Mcdonald, Ross D; Singleton, John; Lancaster, Tom; Goddard, Paul; Manson, Jamie

    2011-01-14

    We nave measured the high-field magnetization of a number of Ni-based metal-organic molecular magnets. These materials are self-assembly coordination polymers formed from transition metal ions and organic ligands. The chemistry of the compounds is versatile allowing many structures with different magnetic properties to be formed. These studies follow on from previous measurements of the Cu-based analogues in which we showed it was possible to extract the exchange parameters of low-dimensional magnets using pulsed magnetic fields. In our recent experiments we have investigated the compound (Ni(HF{sub 2})(pyz){sub 2})PF{sub 6}, where pyz = pyrazine, and the Ni-ions are linked in a quasi-two-dimensional (Q2D) square lattice via the pyrazine molecules, with the layers held together by HF{sub 2} ligands. We also investigated Ni(NCS){sub 2}(pyzdo){sub 2}, where pyzdo = pyrazine dioxide. The samples are grown at Eastern Washington University using techniques described elsewhere. Measurements are performed at the pulsed magnetic field laboratory in Los Alamos. The magnetization of powdered samples is determined using a compensated coil magnetometer in a 65 T short pulse magnet. Temperatures as low as 500 mK are achievable using a {sup 3}He cryostat. The main figure shows the magnetization of the spin-1 [Ni(HF{sub 2})(pyz){sub 2}]PF{sub 6} compound at 1.43 K. The magnetization rises slowly at first, achieving a rounded saturation whose midpoint is around 19 T. A small anomaly is also seen in the susceptibility at low fields ({approx}3 T), which might be attributed to a spin-flop transition. In contrast, the spin-1/2 [Cu(HF{sub 2})(pyz){sub 2}]PF{sub 6} measured previously has a saturation magnetization of 35.5 T and a strongly concave form of M(B) below this field. This latter compound was shown to be a good example of a Q2D Heisenberg antiferromagnet with the strong exchange coupling (J{sub 2D} = 12.4 K, J{sub {perpendicular}}/J{sub 2D} {approx} 10{sup -2}) directed along the Cu-pyz-Cu directions. The structure of the two compounds is similar, but in the case of the Cu-compound the Cu-Cu pathways are linear, whereas in the Ni-compound they are kinked. The pulsed-field data combined with information from temperature-dependent susceptibility, muon-spin rotation, electron-spin resonance and ligand-field calculations suggest that, far from being magnetically Q2D, the Ni-compound is fairly one-dimensional with the dominant exchange (J{sub 1D} = 3.1 K and J{sub {perpendicular}}/J{sub 1D} = 0.63) directed along the Ni-FHF-Ni direction. Ni(NCS){sub 2}(pyzdo){sub 2} was also investigated. Previous ultra-high field measurements using the 100 T magnet have shown that this compound has a saturation field close to 80 T. The purpose of the present studies is to map out the phase diagram of this material at mid-range fields. The data are shown in the inset to the figure. This continuing project probes the ability of organic ligands to mediate magnetic exchange, the link between structure, dimensionality and bulk magnetic properties, as well as the role of spin number in quantum magnets. Ultimately the investigations aim to determine to what extent it is possible to produce self-assembly molecular materials with tailor-made magnetic characteristics.

  10. Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic Leakage into an Unconfined, Oxidizing Limestone Aquifer

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bacon, Diana H.; Dai, Zhenxue; Zheng, Liange

    2014-12-31

    An important risk at CO2 storage sites is the potential for groundwater quality impacts. As part of a system to assess the potential for these impacts a geochemical scaling function has been developed, based on a detailed reactive transport model of CO2 and brine leakage into an unconfined, oxidizing carbonate aquifer. Stochastic simulations varying a number of geochemical parameters were used to generate a response surface predicting the volume of aquifer that would be impacted with respect to regulated contaminants. The brine was assumed to contain several trace metals and organic contaminants. Aquifer pH and TDS were influenced by CO2more » leakage, while trace metal concentrations were most influenced by the brine concentrations rather than adsorption or desorption on calcite. Organic plume sizes were found to be strongly influenced by biodegradation.« less

  11. Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic Leakage into an Unconfined, Oxidizing Limestone Aquifer

    Office of Scientific and Technical Information (OSTI)

    3 (2014) 4684 - 4707 Energy Procedia GHGT-12 Geochemical impacts of carbon dioxide, brine, trace metal and organic leakage into an unconfined, oxidizing limestone aquifer Diana H. Bacon3'* *, Zhenxue Daib, Liange Zhengc "Pacific Northwest National Laboratory, Richland, Washington, USA bLos Alamos National Laboratory, Los Alamos, New Mexico, USA cLawrence Berkeley National Laboratory, Berkeley, California, USA Abstract An important risk at CO2 storage sites is the potential for groundwater

  12. Sandia National Laboratories: ProjectOrganization

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Project Organization Task 1: Nanoscale framework for crack initiation and growth in body-centered cubic (bcc) transition metals The goal of this task is to develop an experimentally validated model for the earliest stages of ductile failure and initiation in bcc transition metals. The fundamentals of plasticity among bcc transition metals are studied through both simulation and experimental endeavors at the atomistic through nanometer length scales. Specific undertakings include: Atomistic

  13. Probing the Mechanism of CO2 Capture in Diamine-Appended Metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks using Measured and Simulated X-ray Spectroscopy Previous Next List Drisdell, Walter S.; Poloni,...

  14. Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces

    SciTech Connect (OSTI)

    Zhao, Jin; Feng, Min; Dougherty, Daniel B.; Sun, Hao; Petek, Hrvoje

    2014-10-28

    Electronic level alignment at interfaces of molecular materials with inorganic semiconductors and metals controls many interfacial phenomena. How the intrinsic properties of the interacting systems define the electronic structure of their interface remains one of the most important problems in molecular electronics and nanotechnology that can be solved through a combination of surface science experimental techniques and theoretical modeling. In this article, we address this fundamental problem through experimental and computational studies of molecular electronic level alignment of thin films of C6F6 on noble metal surfaces. The unoccupied electronic structure of C6F6 is characterized with single molecule resolution using low-temperature scanning tunneling microscopy-based constant-current distance-voltage spectroscopy. The experiments are performed on several noble metal surfaces with different work functions and distinct surface-normal projected band structures. In parallel, the electronic structures of the quantum wells (QWs) formed by the lowest unoccupied molecular orbital state of the C6F6 monolayer and multilayer films and their alignment with respect to the vacuum level of the metallic substrates are calculated by solving the Schrödinger equation for a semiempirical one-dimensional (1D) potential of the combined system using input from density functional theory. Our analysis shows that the level alignment for C6F6 molecules bound through weak van der Waals interactions to noble metal surfaces is primarily defined by the image potential of metal, the electron affinity of the molecule, and the molecule surface distance. We expect the same factors to determine the interfacial electronic structure for a broad range of molecule/metal interfaces.

  15. Effect of landfill leachate organic acids on trace metal adsorption by kaolinite

    SciTech Connect (OSTI)

    Schroth, B.; Garrison, Sposito

    1997-02-01

    Hexanoic (hex) and fulvic acid (FA), representing early and later stages of landfill leachate evolution, were examined for influence on trace metal adsorption by a poorly crystallized kaolinite (KGa-2). Our experiments represented a model approach to examine possible reaction mechanisms in an environmentally important ternary metal-ligand-mineral surface system. Batch experiments were conducted in 0.01 mol kg(-1) NaClO4 at pH 3-8. Concentrations of metals (Cu, Cd, and Pb) and ligands were representative of those found typically in groundwater immediately downgradient of a landfill. The presence of FA resulted in enhancement of metal adsorption below pH 5, whereas the presence of hex produced no significant net change in metal uptake. Measured surface charge properties of KGa-2 were combined with binary and ternary system data in constructing a quantitative model of the system. The simple combination of binary system results was not effective in predicting the observed ternary system behavior. In both ternary systems, the addition of ternary surface complexes (TSCs) to the models resulted in a satisfactory fit to the data. Our work suggests the strong possibility that TSC involvement in surface reactions of natural adsorbents may be a useful concept.

  16. New electrolyte systems for capillary zone electrophoresis of metal cations and non-ionic organic compounds

    SciTech Connect (OSTI)

    Shi, Y.

    1995-06-19

    Excellent separations of metal ions can be obtained very quickly by capillary electrophoresis provided a weak complexing reagent is incorporated into the electrolyte to alter the effective mobilities of the sample ions. Indirect photometric detection is possible by also adding a UV-sensitive ion to the electrolyte. Separations are described using phthalate, tartrate, lactate or hydroxyisobutyrate as the complexing reagent. A separation of twenty-seven metal ions was achieved in only 6 min using a lactate system. A mechanism for the separation of lanthanides is proposed for the hydroxyisobutyrate system.

  17. Fe-porphyrin-based metal–organic framework films as high-surface concentration, heterogeneous catalysts for electrochemical reduction of CO2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hod, Idan; Sampson, Matthew D.; Deria, Pravas; Kubiak, Clifford P.; Farha, Omar K.; Hupp, Joseph T.

    2015-09-18

    Realization of heterogeneous electrochemical CO2-to-fuel conversion via molecular catalysis under high-flux conditions requires the assembly of large quantities of reactant-accessible catalysts on conductive surfaces. As a proof of principle, we demonstrate that electrophoretic deposition of thin films of an appropriately chosen metal–organic framework (MOF) material is an effective method for immobilizing the needed quantity of catalyst. For electrocatalytic CO2 reduction, we used a material that contains functionalized Fe-porphyrins as catalytically competent, redox-conductive linkers. The approach yields a high effective surface coverage of electrochemically addressable catalytic sites (~1015 sites/cm2). The chemical products of the reduction, obtained with ~100% Faradaic efficiency, aremore » mixtures of CO and H2. The results validate the strategy of using MOF chemistry to obtain porous, electrode-immobilized, networks of molecular catalysts having competency for energy-relevant electrochemical reactions.« less

  18. Conductive open frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M.; Wan, Shun; Doonan, Christian J.; Wang, Bo; Deng, Hexiang

    2016-02-23

    The disclosure relates generally to materials that comprise conductive covalent organic frameworks. The disclosure also relates to materials that are useful to store and separate gas molecules and sensors.

  19. GTT Framework | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    GTT Framework GTT Framework GTT Framework Strategic Framework The GTT proposes a strategic framework that organizes these activities into three interrelated dimensions (informational, analytical, and physical), representative of the systems nature of the grid. Each of these dimensions have a corresponding strategic focus: The informational dimension aims to improve the visibility of grid conditions. The analytical dimension increases our understanding of the implications of the observed

  20. SEME FRAMEWORK

    Energy Science and Technology Software Center (OSTI)

    003284MLTPL00 Sequentially Executed Model Evaluation Framework  https://software.sandia.gov/svn/teva/canary 

  1. Cognitive decision errors and organization vulnerabilities in nuclear power plant safety management: Modeling using the TOGA meta-theory framework

    SciTech Connect (OSTI)

    Cappelli, M.; Gadomski, A. M.; Sepiellis, M.; Wronikowska, M. W.

    2012-07-01

    In the field of nuclear power plant (NPP) safety modeling, the perception of the role of socio-cognitive engineering (SCE) is continuously increasing. Today, the focus is especially on the identification of human and organization decisional errors caused by operators and managers under high-risk conditions, as evident by analyzing reports on nuclear incidents occurred in the past. At present, the engineering and social safety requirements need to enlarge their domain of interest in such a way to include all possible losses generating events that could be the consequences of an abnormal state of a NPP. Socio-cognitive modeling of Integrated Nuclear Safety Management (INSM) using the TOGA meta-theory has been discussed during the ICCAP 2011 Conference. In this paper, more detailed aspects of the cognitive decision-making and its possible human errors and organizational vulnerability are presented. The formal TOGA-based network model for cognitive decision-making enables to indicate and analyze nodes and arcs in which plant operators and managers errors may appear. The TOGA's multi-level IPK (Information, Preferences, Knowledge) model of abstract intelligent agents (AIAs) is applied. In the NPP context, super-safety approach is also discussed, by taking under consideration unexpected events and managing them from a systemic perspective. As the nature of human errors depends on the specific properties of the decision-maker and the decisional context of operation, a classification of decision-making using IPK is suggested. Several types of initial situations of decision-making useful for the diagnosis of NPP operators and managers errors are considered. The developed models can be used as a basis for applications to NPP educational or engineering simulators to be used for training the NPP executive staff. (authors)

  2. The transformation of organic amines by transition metal cluster compounds: Progress report

    SciTech Connect (OSTI)

    Adams, R.D.

    1994-11-01

    Research during the current award period has covered several related topics which have emerged and grown as a consequence of the various discoveries that have been made during this award period. They have been divided into the following subsections for clarity and emphasis: The activation of tertiary amines by osmium cluster complexes; CH bond activation and ring opening of a nitrogen containing strained ring heterocycle by an osmium cluster complex; Ring opening of cyclic thioethers; cyclooligomerization of Thietanes; Studies of the cyclobutyne ligand; Insertion of an alkynes into metal-metal bonds; and Energy storage in metal clusters. A summary of the results of these studies is given in the following sections of this report. These studies have resulted in 50 scientific publications over the last three years and details of their studies beyond that given in the following sections can be found in those reports. All of these reports are listed in the final section of this report by the author`s names, title and journal citation.

  3. Fabrication and characterization of organic solar cells using metal complex of phthalocyanines

    SciTech Connect (OSTI)

    Kida, Tomoyasu Suzuki, Atsushi Akiyama, Tsuyoshi Oku, Takeo

    2015-02-27

    Fabrication and characterization of organic solar cells using shuttle-cock-type phthalocyanines were carried out. Photovoltaic properties of the solar cells with inverted structures were investigated by current density-voltage characteristics. Effects of phase transition between H and J aggregates on the photovoltaic and optical properties were investigated. The photovoltaic mechanisms, energy levels and band gap of active layers were discussed.

  4. Metal inks

    DOE Patents [OSTI]

    Ginley, David S; Curtis, Calvin J; Miedaner, Alex; van Hest, Marinus Franciscus Antonius Maria; Kaydanova, Tatiana

    2014-02-04

    Self-reducing metal inks and systems and methods for producing and using the same are disclosed. In an exemplary embodiment, a method may comprise selecting metal-organic (MO) precursor, selecting a reducing agent, and dissolving the MO precursor and the reducing agent in an organic solvent to produce a metal ink that remains in a liquid phase at room temperature. Metal inks, including self-reducing and fire-through metal inks, are also disclosed, as are various applications of the metal inks.

  5. Organization

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organization Organization Print A complete ALS organization chart (March 2016) is available in PDF. Appointed and elected members of advisory panels provide guidance to Berkeley Lab and ALS management in developing the ALS scientific and user programs. ALS Staff Photo staff photo thumb Click on the image to see a recent photo of ALS staff in front of the dome. The photo was taken on May 14, 2013. ALS Management and Advisory Team Roger Falcone, Director Steve Kevan, Deputy Division Director,

  6. Pore-Controlled Formation of 0D Metal Complexes in Anionic 3D

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Metal-Organic Frameworks | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Pore-Controlled Formation of 0D Metal Complexes in Anionic 3D Metal-Organic Frameworks Previous Next List Muwei Zhang, Mathieu Boscha and Hong-Cai Zhou, Cryst. Eng. Comm, 17, 996-1000 (2015) DOI: 10.1039/C4CE02261K GA Abstract: The host-guest chemistry between a series of anionic MOFs and their trapped counterions was investigated by single crystal XRD. The PCN-514 series contains

  7. Organic metal neutron detector

    DOE Patents [OSTI]

    Butler, Michael A. (Albuquerque, NM); Ginley, David S. (Albuquerque, NM)

    1987-01-01

    A device for detecting neutrons comprises a layer of conductive polymer sandwiched between electrodes, which may be covered on each face with a neutron transmissive insulating material layer. Conventional electrodes are used for a non-imaging integrating total neutron fluence-measuring embodiment, while wire grids are used in an imaging version of the device. The change in conductivity of the polymer after exposure to a neutron flux is determined in either case to provide the desired data. Alternatively, the exposed conductive polymer layer may be treated with a chemical reagent which selectively binds to the sites altered by neutrons to produce an image of the flux detected.

  8. Redox chemistry and metal-insulator transitions intertwined in a

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    nano-porous material | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Redox chemistry and metal-insulator transitions intertwined in a nano-porous material Previous Next List Sergey N. Maximoff and Berend Smit, Nature Communications 5, 4032 (2014) DOI: 10.1038/ncomms5032 Abstract: Metal-organic frameworks are nano-porous adsorbents of relevance to gas separation and catalysis, and separation of oxygen from air is essential to diverse industrial

  9. MVC Framework

    Energy Science and Technology Software Center (OSTI)

    2008-06-03

    Provides a reusable model-view-controller application programming interface (API) for use in the rapid development of graphical user interface applications in the .NET 2.0 framework. This includes a mechanism for adding new data stores, data sources, data analyses, and visualizations in the form of plugins.] The MVC Framework is implemented in C# as a .NET 2.0 framework that can then be built against when developing applications. The infrasturcture allows for presenting application specific views (visualizations) tomore » the user to interact with. Based on the interactions the suer makes with a view, requests are generated which in turn are handled by the central controller facility. The controller handles the request in an application specific manner by routing the request to appropriate data stores, data accessors or data analyzers. Retrieved or processed data is published to subscribed components for further processing or for presentation to the user.« less

  10. High-Throughput Methodology for Discovery of Metal-Organic Frameworks with a High Binding Energy (New Joint UC-Berkeley/Symyx DoD/DLA Project) (presentation)

    Broader source: Energy.gov [DOE]

    Presented at the U.S. Department of Energy's Hydrogen Storage Meeting held June 26, 2007 in Bethesda, Maryland.

  11. Fluorocarbon Adsorption in Hierarchical Porous Frameworks

    SciTech Connect (OSTI)

    Motkuri, Radha K.; Annapureddy, Harsha V.; Vijayakumar, M.; Schaef, Herbert T.; Martin, P F.; McGrail, B. Peter; Dang, Liem X.; Krishna, Rajamani; Thallapally, Praveen K.

    2014-07-09

    The adsorption behavior of a series of fluorocarbon derivatives was examined on a set of microporous metal organic framework (MOF) sorbents and another set of hierarchical mesoporous MOFs. The microporous M-DOBDC (M = Ni, Co) showed a saturation uptake capacity for R12 of over 4 mmol/g at a very low relative saturation pressure (P/Po) of 0.02. In contrast, the mesoporous MOF MIL-101 showed an exceptionally high uptake capacity reaching over 14 mmol/g at P/Po of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption were found to generally correlate with the polarizability of the refrigerant with R12 > R22 > R13 > R14 > methane. These results suggest the possibility of exploiting MOFs for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling and refrigeration applications.

  12. V&V framework

    SciTech Connect (OSTI)

    Hills, Richard G.; Maniaci, David Charles; Naughton, Jonathan W.

    2015-09-01

    A Verification and Validation (V&V) framework is presented for the development and execution of coordinated modeling and experimental program s to assess the predictive capability of computational models of complex systems through focused, well structured, and formal processes.The elements of the framework are based on established V&V methodology developed by various organizations including the Department of Energy, National Aeronautics and Space Administration, the American Institute of Aeronautics and Astronautics, and the American Society of Mechanical Engineers. Four main topics are addressed: 1) Program planning based on expert elicitation of the modeling physics requirements, 2) experimental design for model assessment, 3) uncertainty quantification for experimental observations and computational model simulations, and 4) assessment of the model predictive capability. The audience for this document includes program planners, modelers, experimentalist, V &V specialist, and customers of the modeling results.

  13. Enterprise Risk Management Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Framework The Enterprise Risk Management (ERM) framework includes four steps: identify the risks, determine the probability and impact of each one, identify controls that are...

  14. Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

    2015-03-02

    Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trendmore » in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.« less

  15. The influence of pressure on the photoluminescence properties of a terbium-adipate framework

    SciTech Connect (OSTI)

    Spencer, Elinor C.; Zhao, Jing; Ross, Nancy L.; Andrews, Michael B.; Surbella, Robert G.; Cahill, Christopher L.

    2013-06-15

    The influence of pressure (over the 0–4.7 GPa range) on the photoluminescence emissions and crystal structure of the known 3D terbium-adipate metal-organic framework material Tb-GWMOF6 has been evaluated by high-pressure single-crystal X-ray diffraction and spectroscopic techniques. The results from this study show that this complex lanthanide framework structure undergoes three phase transitions within the 0–4 GPa pressure range that involve alterations in the number of symmetry independent Tb{sup 3+} ion sites within the crystal lattice. These pressure induced modifications to the structure of Tb-GWMOF6 lead to pronounced changes in the profiles of the {sup 5}D{sub 4}?{sup 7}F{sub 5} emission spectra of this complex. - Graphical abstract: The influence of pressure on the structure and photoluminescence emissions of a 3D terbium-adipate framework. - Highlights: • High-pressure luminescence spectra for a Tb framework were collected. • High-pressure single-crystal XRD experiments were conducted with the Tb Framework. • The framework undergoes two pressure-induced phase transitions. • The three phases of the material show different photoluminescence behaviour.

  16. Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework

    SciTech Connect (OSTI)

    Robinson, Jerome R.; Gordon, Zachary; Booth, Corwin H.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.

    2014-06-24

    Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.

  17. Low-temperature growth and orientational control in RuO{sub 2} thin films by metal-organic chemical vapor deposition

    SciTech Connect (OSTI)

    Bai, G.R.; Wang, A.; Foster, C.M.; Vetrone, J.; Patel, J.; Wu, X.

    1996-08-01

    For growth temperatures in the range of 275 C to 425 C, highly conductive RuO{sub 2} thin films with either (110)- or (101)-textured orientations have been grown by metal-organic chemical vapor deposition (MOCVD) on both SiO{sub 2}/Si(001) and Pt/Ti/SiO{sub 2}/Si(001) substrates. Both the growth temperature and growth rate were used to control the type and degree of orientational texture of the RuO{sub 2} films. In the upper part of this growth temperature range ({approximately} 350 C) and at a low growth rate (< 30 {angstrom}/min.), the RuO{sub 2} films favored a (110)-textured. In contrast, at the lower part of this growth temperature range ({approximately} 300 C) and at a high growth rate (> 30 {angstrom}/min.), the RuO{sub 2} films favored a (101)-textured. In contrast, a higher growth temperatures (> 425 C) always produced randomly-oriented polycrystalline films. For either of these low-temperature growth processes, the films produced were crack-free, well-adhered to the substrates, and had smooth, specular surfaces. Atomic force microscopy showed that the films had a dense microstructure with an average grain size of 50--80 nm and a rms. surface roughness of {approximately} 3--10 nm. Four-probe electrical transport measurements showed that the films were highly conductive with resistivities of 34--40 {micro}{Omega}-cm ({at} 25 C).

  18. Relaxation and critical strain for maximum In incorporation in AlInGaN on GaN grown by metal organic vapour phase epitaxy

    SciTech Connect (OSTI)

    Reuters, Benjamin; Finken, M.; Wille, A.; Kalisch, H.; Vescan, A.; Hollaender, B.; Heuken, M.

    2012-11-01

    Quaternary AlInGaN layers were grown on conventional GaN buffer layers on sapphire by metal organic vapour phase epitaxy at different surface temperatures and different reactor pressures with constant precursor flow conditions. A wide range in compositions within 30-62% Al, 5-29% In, and 23-53% Ga was covered, which leads to different strain states from high tensile to high compressive. From high-resolution x-ray diffraction and Rutherford backscattering spectrometry, we determined the compositions, strain states, and crystal quality of the AlInGaN layers. Atomic force microscopy measurements were performed to characterize the surface morphology. A critical strain value for maximum In incorporation near the AlInGaN/GaN interface is presented. For compressively strained layers, In incorporation is limited at the interface as residual strain cannot exceed an empirical critical value of about 1.1%. Relaxation occurs at about 15 nm thickness accompanied by strong In pulling. Tensile strained layers can be grown pseudomorphically up to 70 nm at a strain state of 0.96%. A model for relaxation in compressively strained AlInGaN with virtual discrete sub-layers, which illustrates the gradually changing lattice constant during stress reduction is presented.

  19. Ghana-Support for Future National Climate Change Policy Framework...

    Open Energy Info (EERE)

    Jump to: navigation, search Name CDKN-Ghana-Support for Future National Climate Change Policy Framework AgencyCompany Organization Climate and Development Knowledge Network...

  20. Integrated Global System Modeling Framework | Open Energy Information

    Open Energy Info (EERE)

    System Modeling Framework AgencyCompany Organization: MIT Joint Program on the Science and Policy of Global Change Sector: Climate, Energy Focus Area: Renewable Energy...

  1. Environmental Regulatory Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Regulatory Framework Environmental Regulatory Framework Completing buildings and projects while protecting the environment August 1, 2013 Environmental Regulatory Framework Environmental regulatory framework for Los Alamos National Laboratory View larger image » LANL complies with a comprehensive set of regulations. Every new building or project at LANL must go through a rigorous evaluation of potential environmental impacts. The Permits Requirements Identification (PRID) system is a project

  2. Organization | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Organization Organization Organization

  3. Reversible photodeposition and dissolution of metal ions

    DOE Patents [OSTI]

    Foster, Nancy S. (Boulder, CO); Koval, Carl A. (Golden, CO); Noble, Richard D. (Boulder, CO)

    1994-01-01

    A cyclic photocatalytic process for treating waste water containing metal and organic contaminants. In one embodiment of the method, metal ions are photoreduced onto the photocatalyst and the metal concentrated by resolubilization in a smaller volume. In another embodiment of the method, contaminant organics are first oxidized, then metal ions removed by photoreductive deposition. The present invention allows the photocatalyst to be recycled until nearly complete removal of metal ions and organic contaminants is achieved.

  4. Multi-scale framework for the accelerated design of high-efficiency...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Multi-scale framework for the accelerated design of high-efficiency organic photovoltaic cells Organic and hybrid organicinorganic solar cells (OSC) offer a promising low-cost...

  5. Computational Design of Metal Ion Sequestering Agents

    SciTech Connect (OSTI)

    Hay, Benjamin P.; Rapko, Brian M.

    2005-06-15

    Organic ligands that exhibit a high degree of metal ion recognition are essential precursors for developing separation processes and sensors for metal ions. Since the beginning of the nuclear era, much research has focused on discovering ligands that target specific radionuclides. Members of the Group 1A and 2A cations (e.g., Cs, Sr, Ra) and the f-block metals (actinides and lanthanides) are of primary concern to DOE. Although there has been some success in identifying ligand architectures that exhibit a degree of metal ion recognition, the ability to control binding affinity and selectivity remains a significant challenge. The traditional approach for discovering such ligands has involved lengthy programs of organic synthesis and testing that, in the absence of reliable methods for screening compounds before synthesis, have resulted in much wasted research effort. This project seeks to enhance and strengthen the traditional approach through computer-aided design of new and improved host molecules. Accurate electronic structure calculations are coupled with experimental data to provide fundamental information about ligand structure and the nature of metal-donor group interactions (design criteria). This fundamental information then is used in a molecular mechanics model (MM) that helps us rapidly screen proposed ligand architectures and select the best members from a set of potential candidates. By using combinatorial methods, molecule building software has been developed that generates large numbers of candidate architectures for a given set of donor groups. The specific goals of this project are: • further understand the structural and energetic aspects of individual donor group- metal ion interactions and incorporate this information within the MM framework • further develop and evaluate approaches for correlating ligand structure with reactivity toward metal ions, in other words, screening capability • use molecule structure building software to generate large numbers of candidate ligand architectures for given sets of donor groups • screen candidates and identify ligand architectures that will exhibit enhanced metal ion recognition. These new capabilities are being applied to ligand systems identified under other DOEsponsored projects where studies have suggested that modifying existing architectures will lead to dramatic enhancements in metal ion binding affinity and selectivity. With this in mind, we are collaborating with Professors R. T. Paine (University of New Mexico), K. N. Raymond (University of California, Berkeley), and J. E. Hutchison (University of Oregon), and Dr. B. A. Moyer (Oak Ridge National Laboratory) to obtain experimental validation of the predicted new ligand structures. Successful completion of this study will yield molecular-level insight into the role that ligand architecture plays in controlling metal ion complexation and will provide a computational approach to ligand design.

  6. Nuclear Safety Regulatory Framework

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Department of Energy Nuclear Safety Regulatory Framework DOE's Nuclear Safety Enabling Legislation Regulatory Enforcement & Oversight Regulatory Governance Atomic Energy Act 1946 ...

  7. Standard Agent Framework 1

    Energy Science and Technology Software Center (OSTI)

    1999-04-06

    The Standard Agent framework provides an extensible object-oriented development environment suitable for use in both research and applications projects. The SAF provides a means for constructing and customizing multi-agent systems through specialization of standard base classes (architecture-driven framework) and by composition of component classes (data driven framework). The standard agent system is implemented as an extensible object-centerd framework. Four concrete base classes are developed: (1) Standard Agency; (2) Standard Agent; (3) Human Factor, and (4)more » Resources. The object-centered framework developed and utilized provides the best comprimise between generality and flexibility available in agent development systems today.« less

  8. Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

    SciTech Connect (OSTI)

    Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

    2015-03-02

    Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trend in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.

  9. The Partnership Evaluation Framework

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: The Partnership Evaluation Framework: How to evaluate a potential partner’s business model and identify areas for collaboration.

  10. Generic Overlay Framework

    Energy Science and Technology Software Center (OSTI)

    2005-09-01

    This software provides a framework for building application layter overlay networks. It includes example overlays that can be used without modification. Also provided are example multicast and routing protocols that can be used with the overlays.

  11. Metal aminoboranes

    DOE Patents [OSTI]

    Burrell, Anthony K.; Davis, Benjamin J.; Thorn, David L.; Gordon, John C.; Baker, R. Thomas; Semelsberger, Troy Allen; Tumas, William; Diyabalanage, Himashinie Vichalya Kaviraj; Shrestha, Roshan P.

    2010-05-11

    Metal aminoboranes of the formula M(NH.sub.2BH.sub.3).sub.n have been synthesized. Metal aminoboranes are hydrogen storage materials. Metal aminoboranes are also precursors for synthesizing other metal aminoboranes. Metal aminoboranes can be dehydrogenated to form hydrogen and a reaction product. The reaction product can react with hydrogen to form a hydrogen storage material. Metal aminoboranes can be included in a kit.

  12. Metal dusting

    SciTech Connect (OSTI)

    Edited by K. Natesan

    2004-01-01

    This workshop was held soon after the September 11th incident under a climate of sorrow and uncertainty among the people of the world, in particular the Workshop participants and their host organizations. With considerable help from the partiicpants, the Workshop was conducted as planed and we had excellent participation in spite of the circumstances. A good fraction of the attendees in the Workshop were from abroad and from several industries, indicating the importance and relevance of the subject for the chemical process industry. Degradation of structural metallic alloys by metal dusting has been an issue for over 40 years in the chemical, petrochemical, syngas, and iron ore reduction plants. However, the fundamental scientific reasons for the degradation of complex alloys in high carbon activity environments are not clear. one of the major parameters of importance is the variation in gas chemistry in both the laboratory experiments and in the plant-service environments. the industry has questioned the applicability of the laboratory test data, obtained in low steam environments, in assessment and life prediction for the materials in plant service where the environments contain 25-35% steam. Several other variables such as system pressure, gas flow velocity, incubation time, alloy chemistry, surface finish, and weldments, were also identified in the literature as to having an effect on the initiatino and propagation of metal dusting attack. It is the purpose of this Workshop to establish a forum in which the researchers from scientific and industrial laboratories, alloy manufacturers, end users, and research and development sponsors can exchange information, discuss different points of view, prioritize the issues, and to elaborate on the trends in industry for the future. We believe that we accomplished these goals successfully and sincerely thank the participants for their contributions.

  13. Metal Hydrides

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Metal Hydrides Theodore Motyka Savannah River National Laboratory Metal Hydride System Architect Jose-Miguel Pasini, & Bart van Hassel UTRC Claudio Corgnale & Bruce Hardy SRNL ...

  14. Inverted organic photosensitive device

    DOE Patents [OSTI]

    Forrest, Stephen R.; Tong, Xiaoran; Lee, Jun Yeob; Cho, Yong Joo

    2015-09-08

    There is disclosed a method for preparing the surface of a metal substrate. The present disclosure also relates to an organic photovoltaic device including a metal substrate made by such method. Also disclosed herein is an inverted photosensitive device including a stainless steel foil reflective electrode, an organic donor-acceptor heterojunction over the reflective electrode, and a transparent electrode over the donor-acceptor heterojunction.

  15. Human choice and climate change. Volume 1: The societal framework

    SciTech Connect (OSTI)

    Rayner, S.; Malone, E.L.

    1997-12-31

    Foreward: Preface; Introduction; Science and decisionmaking; Population and climate change; Human needs and wants; Cultural discourses; Institutional frameworks for political action; and Sponsoring organizations, International Advisory Board, and project participants.

  16. Fabrication and characterization of inverted organic solar cells using shuttle cock-type metal phthalocyanine and PCBM:P3HT

    SciTech Connect (OSTI)

    Suzuki, Atsushi Furukawa, Ryo Akiyama, Tsuyoshi Oku, Takeo

    2015-02-27

    Inverted organic solar cells using shuttle cock-type phthalocyanine, semiconducting polymer and fullerenes were fabricated and characterized. Photovoltaic and optical properties of the solar cells with inverted structures were investigated by optical absorption, current density-voltage characteristics. The photovoltaic properties of the tandem organic solar cell using titanyl phthalocyanine, vanadyl phthalocyanine, poly(3-hexylthiophene) (P3HT) and [6, 6]-phenyl C{sub 61}-butyric acid methyl ester (PCBM) were improved. Effect of annealing and solvent treatment on surface morphologies of the active layer was investigated. The photovoltaic mechanisms, energy levels and band gap of active layers were discussed for improvement of the photovoltaic performance.

  17. Synthesis of framework isomer MOFs containing zinc and 4-tetrazolyl benzenecarboxylic acid via a structure directing solvothermal approach

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ordonez, Carlos; Kinnibrugh, Tiffany L.; Xu, Hongwu; Lindline, Jennifer; Timofeeva, Tatiana; Wei, Qiang

    2015-04-02

    The solvothermal synthesis of framework isomers was carried out using the hybrid carboxylate and tetrazolate functional ligand, 4-tetrazolyl benzenecarboxylic acid (H₂TBC, TBC = 4-tetrazolyl benzenecarboxylate) and zinc. H₂TBC was also synthesized with the solvothermal approach, and is referred herein as structure 1. Using single-crystal X-ray diffraction, we found that the tetrazolate groups of TBC show an unusual “opposite-on” coordination mode with zinc. Three previously characterized metal-organic frameworks (MOFs) were obtained by systematically changing the solvents of the H₂TBC-Zn reaction, (1) ZnTBC, 2, which has a non-porous structure; (2) Zn₂(TBC)₂(H2O), 3, which has an amphiphilic pore structure and (3) Zn₂(TBC)₂{guest}, 4,more » which is porous and has channels containing uncoordinated N heteroatoms. Fluorescence spectra of 4 reveal a strong blue emission mainly from the TBC ligands.« less

  18. Synthesis of framework isomer MOFs containing zinc and 4-tetrazolyl benzenecarboxylic acid via a structure directing solvothermal approach

    SciTech Connect (OSTI)

    Ordonez, Carlos; Kinnibrugh, Tiffany L.; Xu, Hongwu; Lindline, Jennifer; Timofeeva, Tatiana; Wei, Qiang

    2015-04-02

    The solvothermal synthesis of framework isomers was carried out using the hybrid carboxylate and tetrazolate functional ligand, 4-tetrazolyl benzenecarboxylic acid (H?TBC, TBC = 4-tetrazolyl benzenecarboxylate) and zinc. H?TBC was also synthesized with the solvothermal approach, and is referred herein as structure 1. Using single-crystal X-ray diffraction, we found that the tetrazolate groups of TBC show an unusual “opposite-on” coordination mode with zinc. Three previously characterized metal-organic frameworks (MOFs) were obtained by systematically changing the solvents of the H?TBC-Zn reaction, (1) ZnTBC, 2, which has a non-porous structure; (2) Zn?(TBC)?(H2O), 3, which has an amphiphilic pore structure and (3) Zn?(TBC)?{guest}, 4, which is porous and has channels containing uncoordinated N heteroatoms. Fluorescence spectra of 4 reveal a strong blue emission mainly from the TBC ligands.

  19. Sci-Vis Framework

    Energy Science and Technology Software Center (OSTI)

    2015-03-11

    SVF is a full featured OpenGL 3d framework that allows for rapid creation of complex visualizations. The SVF framework handles much of the lifecycle and complex tasks required for a 3d visualization. Unlike a game framework SVF was designed to use fewer resources, work well in a windowed environment, and only render when necessary. The scene also takes advantage of multiple threads to free up the UI thread as much as possible. Shapes (actors) inmore » the scene are created by adding or removing functionality (through support objects) during runtime. This allows a highly flexible and dynamic means of creating highly complex actors without the code complexity (it also helps overcome the lack of multiple inheritance in Java.) All classes are highly customizable and there are abstract classes which are intended to be subclassed to allow a developer to create more complex and highly performant actors. There are multiple demos included in the framework to help the developer get started and shows off nearly all of the functionality. Some simple shapes (actors) are already created for you such as text, bordered text, radial text, text area, complex paths, NURBS paths, cube, disk, grid, plane, geometric shapes, and volumetric area. It also comes with various camera types for viewing that can be dragged, zoomed, and rotated. Picking or selecting items in the scene can be accomplished in various ways depending on your needs (raycasting or color picking.) The framework currently has functionality for tooltips, animation, actor pools, color gradients, 2d physics, text, 1d/2d/3d textures, children, blending, clipping planes, view frustum culling, custom shaders, and custom actor states« less

  20. Hypercrosslinked Phenolic Polymers with Well Developed Mesoporous Frameworks

    SciTech Connect (OSTI)

    Zhang, Jinshui; Qiao, Zhenan; Mahurin, Shannon Mark; Jiang, Xueguang; Chai, Songhai; Lu, Hanfeng; Nelson, Kimberly M; Dai, Sheng

    2015-01-01

    A soft chemistry synthetic strategy based on a Friedel Crafts alkylation reaction is developed for the textural engineering of phenolic resin (PR) with a robust mesoporous framework to avoid serious framework shrinkage and maximize retention of organic functional moieties. By taking advantage of the structural benefits of molecular bridges, the resultant sample maintains a bimodal micro-mesoporous architecture with well-preserved organic functional groups, which is effective for carbon capture. Moreover, this soft chemistry synthetic protocol can be further extended to nanotexture other aromatic-based polymers with robust frameworks.

  1. CBI Technology Impact Framework

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    CBI Technology Impact Framework 2014 Building Technologies Office Peer Review Images courtesy CREE, True Manufacturing, A.O. Smith, Bernstein Associates, Cambridge Engineering, Alliance Laundry Systems, NREL Amy Jiron, amy.jiron@go.doe.gov U.S. Department of Energy Dan Chwastyk, dan.chwastyk@navigant.com Navigant Consulting Project Summary Timeline: Start date: December 2013 Planned end date: TBD (annual go/no-go) Key Milestones 1. Initial tech sweep completed; Feb 2014 2. Release of RFI; Mar

  2. Nuclear Safety Regulatory Framework

    Energy Savers [EERE]

    Department of Energy Nuclear Safety Regulatory Framework DOE's Nuclear Safety Enabling Legislation Regulatory Enforcement & Oversight Regulatory Governance Atomic Energy Act 1946 Atomic Energy Act 1954 Energy Reorganization Act 1974 DOE Act 1977 Authority and responsibility to regulate nuclear safety at DOE facilities 10 CFR 830 10 CFR 835 10 CFR 820 Regulatory Implementation Nuclear Safety Radiological Safety Procedural Rules ISMS-QA; Operating Experience; Metrics and Analysis Cross Cutting

  3. Electronic structure of metallic glasses

    SciTech Connect (OSTI)

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (..delta..H) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides.

  4. Silicone metalization

    DOE Patents [OSTI]

    Maghribi, Mariam N. (Livermore, CA); Krulevitch, Peter (Pleasanton, CA); Hamilton, Julie (Tracy, CA)

    2008-12-09

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  5. Silicone metalization

    DOE Patents [OSTI]

    Maghribi, Mariam N. (Livermore, CA); Krulevitch, Peter (Pleasanton, CA); Hamilton, Julie (Tracy, CA)

    2006-12-05

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  6. Robust Systems Test Framework

    Energy Science and Technology Software Center (OSTI)

    2003-01-01

    The Robust Systems Test Framework (RSTF) provides a means of specifying and running test programs on various computation platforms. RSTF provides a level of specification above standard scripting languages. During a set of runs, standard timing information is collected. The RSTF specification can also gather job-specific information, and can include ways to classify test outcomes. All results and scripts can be stored into and retrieved from an SQL database for later data analysis. RSTF alsomore » provides operations for managing the script and result files, and for compiling applications and gathering compilation information such as optimization flags.« less

  7. Sorption of colloids, organics, and metals onto gas-water interfaces: Transport mechanisms and potential remediation technology. 1998 annual progress report

    SciTech Connect (OSTI)

    Wan, J.; Tokunaga, T.K.

    1998-06-01

    'Although contaminant sorption at mineral surfaces has received much recognition as a major mechanism controlling contaminant behavior in subsurface environments, virtually no attention has been given to the possibility of contaminant sorption at gas-water interfaces. Moreover, no effort has yet been advanced to optimize such interactions for the purpose of facilitating in-situ remediation. Gas-water interfaces, unlike water-solid interfaces, are mobile. Therefore, associations of contaminants with gas-water interfaces can be very important not only in subsurface contaminant distributions, but also in contaminant transport, and potentially in remediation. The first objective of this research is to develop a quantitative understanding of interactions between contaminants and gas-water interfaces. The anticipated results will provide insights into the poorly understood phenomenon of contaminant interactions with the gas-water interface, and improve the current conceptual models of contaminant behavior in subsurface environments. The second purpose of this research is to explore the possibility of using surfactant stabilized microbubbles for in-situ remediation. Both pump-and-treat, and air sparging remediation methods are ineffective at displacing contaminants in zones which are advectively inaccessible. Stable microbubbles can migrate beyond preferential flow pathways and enter lower permeability zones by buoyant rise. The microbubbles can deliver oxygen and nutrients for promoting aerobic degradation of organic contaminants, and also deliver surfactants for emulsifying NAPLs.'

  8. Solid-state chemistry of molecular metal oxide clusters. Multiple, sequential C-H activation processes in the hydrogenation of coordinated cyclooctene. Lattice mobility of small organic molecules

    SciTech Connect (OSTI)

    Siedle, A.R.; Newmark, R.A.; Sahyun, M.R.V.; Lyon, P.A.; Hunt, S.L.; Skarjune, R.P. )

    1989-10-25

    Reaction of solid ((Ph{sub 3}P){sub 2}Ir(C{sub 8}H{sub 12})){sub 3}PW{sub 12}O{sub 40} with D{sub 2} gas produces cyclooctane containing up to 16 deuterium atoms. The c-C{sub 8}D{sub n}H{sub 16-n} isotopomer distribution is analyzed by Poisson statistics and interpreted in terms of C-H activation involving Ir-D-C-H exchange in an intermediate species containing coordinated cyclooctene. The results are compared with those from D{sub 2} reduction of ((Ph{sub 3}P){sub 2}Ir(C{sub 8}H{sub 12}))(PF{sub 6}) in the solid state and in acetone solution, in which cases, an additional exchange process operates. Solid-state {sup 2}H NMR shows that, even at low temperatures, small organic molecules such as cyclooctane and benzene undergo nearly isotropic motion.

  9. Synthesis, structure and photoluminescence properties of amine-templated open-framework bismuth sulfates

    SciTech Connect (OSTI)

    Marri, Subba R.; Behera, J.N.

    2014-02-15

    Two organically-templated bismuth sulfates of the compositions, [C{sub 6}N{sub 2}H{sub 14}] [Bi(SO{sub 4}){sub 2}(NO{sub 3})], (1) and [C{sub 4}N{sub 2}H{sub 12}]{sub 4}[Bi{sub 4}(SO{sub 4}){sub 10}(H{sub 2}O){sub 4}], (2), with open architecture have been synthesized and their structures determined by single crystal X-ray diffraction. 1 has a corrugated layered structure with 8-membered aperture wherein the SO{sub 4} tetrahedra and the BiO{sub 8} polyhedra join together to form (4, 4) net sheets of the metal centers while 2 has a three-dimensional structure possessing 8- and 12-membered channels. Both the compounds show good fluorescence properties exhibiting blue luminescence. Time-resolved fluorescence behavior of 1 and 2 shows mean fluorescence life time of 0.9 and 1.0 ns, respectively. - Graphical abstract: Two open-framework bismuth sulfates with the layered and three-dimensional structures have been synthesized and characterized. Both the compounds show good fluorescence properties exhibiting blue luminescence. Display Omitted - Highlights: • Two organically-templated bismuth sulfates with open architecture have been synthesized and characterized. • One has a corrugated layered structure while the other one has a three-dimensional structure possessing channels. • They are novel in that open-framework three-dimensional main group metal sulfates are first to be reported. • They show good fluorescence properties exhibiting blue luminescence.

  10. Threat Analysis Framework | Department of Energy

    Office of Environmental Management (EM)

    Threat Analysis Framework Threat Analysis Framework The need to protect national critical infrastructure has led to the development of a threat analysis framework. The threat ...

  11. Enhanced O2 selectivity versus N2 by partial metal substitution in Cu-BTC

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sava Gallis, Dorina F.; Parkes, Marie V.; Greathouse, Jeffery A.; Zhang, Xiaoyi; Nenoff, Tina M.

    2015-03-05

    Here we describe the homogeneous substitution of Mn, Fe and Co at various levels into a prototypical metal-organic framework (MOF), namely Cu-BTC (HKUST-1), and the effect of that substitution on preferential gas sorption. Using a combination of density functional theory (DFT) calculations, postsynthetic metal substitutions, materials characterization, and gas sorption testing, we demonstrate that the identity of the metal ion has a quantifiable effect on their oxygen and nitrogen sorption properties at cryogenic temperatures. An excellent correlation is found between O2/N2 selectivities determined experimentally at 77 K and the difference in O2 and N2 binding energies calculated from DFT modelingmore » data: Mn > Fe > Co > Cu. Room temperature gas sorption studies were also performed and correlated with metal substitution. The Fe-exchanged sample shows a significantly higher nitrogen isosteric heat of adsorption at temperatures close to ambient conditions (273 K - 298 K) as compared to all other metals studied, indicative of favorable interactions between N2 and coordinatively unsaturated Fe metal centers. Furthermore, differences in gas adsorption results at cryogenic and room temperatures are evident; they are explained by comparing experimental results with DFT binding energies (0 K) and room temperature Grand Canonical Monte Carlo simulations.« less

  12. Fermilab | About | Organization | Fermilab Organization

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organization Fermilab Organization Fermilab Org Chart Fermilab Org Chart Fermilab Org Chart Download pdf of Fermilab Organization Chart Download other organization charts:...

  13. Energy Sector Cybersecurity Framework Implementation Guidance

    Broader source: Energy.gov (indexed) [DOE]

    FOR PUBLIC COMMENT SEPTEMBER, 2014 ENERGY SECTOR CYBERSECURITY FRAMEWORK IMPLEMENTATION GUIDANCE Energy Sector Cybersecurity Framework Implementation Guidance Table of Contents...

  14. Metal oxide films on metal

    DOE Patents [OSTI]

    Wu, Xin D. (Los Alamos, NM); Tiwari, Prabhat (Los Alamos, NM)

    1995-01-01

    A structure including a thin film of a conductive alkaline earth metal oxide selected from the group consisting of strontium ruthenium trioxide, calcium ruthenium trioxide, barium ruthenium trioxide, lanthanum-strontium cobalt oxide or mixed alkaline earth ruthenium trioxides thereof upon a thin film of a noble metal such as platinum is provided.

  15. Heavy metal movement in metal-contaminated soil profiles

    SciTech Connect (OSTI)

    Li, Zhenbin; Shuman, L.M.

    1996-10-01

    Heavy metal movement in soil profiles is a major environmental concern because even slow transport through the soil may eventually lead to deterioration of groundwater quality. In this study, three metal-contaminated soil (Fuquay, Dothan, and Clarendon) were selected from cropland were a high-metal flue dust had been applied annually for 6 years to raise soil pH, with application ending 4 years before sampling. One uncontaminated soil (Tifton) from the same physiographic area was also sampled as a control. Soil samples were collected in 15-cm increments from the surface to 105 cm in depth. Total contents of Zn, Cd, and Pb in the soils samples were determined. To better understand metal movement in relation to metal fractions in the soil profile, soil samples were also extracted sequentially for exchangeable (EXC), organic matter (OM), Mn oxide (MNO), amorphous Fe oxide (AFEO), crystalline Fe oxide (CFEO), and residual (RES) fractions. 35 refs., 6 figs., 2 tabs.

  16. Knowledge Framework Implementation with Multiple Architectures - 13090

    SciTech Connect (OSTI)

    Upadhyay, H.; Lagos, L.; Quintero, W.; Shoffner, P.; DeGregory, J.

    2013-07-01

    Multiple kinds of knowledge management systems are operational in public and private enterprises, large and small organizations with a variety of business models that make the design, implementation and operation of integrated knowledge systems very difficult. In recent days, there has been a sweeping advancement in the information technology area, leading to the development of sophisticated frameworks and architectures. These platforms need to be used for the development of integrated knowledge management systems which provides a common platform for sharing knowledge across the enterprise, thereby reducing the operational inefficiencies and delivering cost savings. This paper discusses the knowledge framework and architecture that can be used for the system development and its application to real life need of nuclear industry. A case study of deactivation and decommissioning (D and D) is discussed with the Knowledge Management Information Tool platform and framework. D and D work is a high priority activity across the Department of Energy (DOE) complex. Subject matter specialists (SMS) associated with DOE sites, the Energy Facility Contractors Group (EFCOG) and the D and D community have gained extensive knowledge and experience over the years in the cleanup of the legacy waste from the Manhattan Project. To prevent the D and D knowledge and expertise from being lost over time from the evolving and aging workforce, DOE and the Applied Research Center (ARC) at Florida International University (FIU) proposed to capture and maintain this valuable information in a universally available and easily usable system. (authors)

  17. 3D Covalent Organic Framework Materials database (Dataset) |...

    Office of Scientific and Technical Information (OSTI)

    Have feedback or suggestions for a way to improve these results? Save Share this Record Citation Formats MLA APA Chicago Bibtex Export Metadata Endnote Excel CSV XML Save to My ...

  18. Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

    SciTech Connect (OSTI)

    Arslan, Ilke; Dixon, David A.; Gates, Bruce C.; Katz, Alexander

    2015-09-30

    To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-the art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify ligands on the metals and their reactions; EXAFS spectroscopy and high-resolution STEM to determine cluster framework structures and changes resulting from reactant treatment and locations of metal atoms on support surfaces; X-ray diffraction crystallography to determine full structures of cluster-ligand combinations in the absence of a support, and TEM with tomographic methods to observe individual metal atoms and determine three-dimensional structures of catalysts. Electronic structure calculations were used to verify and interpret spectra and extend the understanding of reactivity beyond what is measurable experimentally.

  19. Framework for Address Cooperative Extended Transactions

    Energy Science and Technology Software Center (OSTI)

    1997-12-01

    The Framework for Addressing Cooperative Extended Transactions (FACET) is an object-oriented software framework for building models of complex, cooperative behaviors of agents. it can be used to implement simulation models of societal processes such as the complex interplay of participating individuals and organizations engaged in multiple concurrent transactions in pursuit of their various goals. These transactions can be patterned on, for example, clinical guidelines and procedures, business practices, government and corporate policies, etc. FACET canmore »also address other complex behaviors such as biological life cycles or manufacturing processes. FACET includes generic software objects representing the fundamental classes of agent -- Person and Organization - with mechanisms for resource management, including resolution of conflicting requests for participation and/or use of the agent's resources. The FACET infrastructure supports stochastic behavioral elements and coping mechanisms by which specified special conditions and events can cause an active cooperative process to be preempted, diverting the participants onto appropriate alternative behavioral pathways.« less

  20. Nanoheterostructure Cation Exchange: Anionic Framework Conservation

    SciTech Connect (OSTI)

    Jain, Prashant K.; Amirav, Lilac; Aloni, Shaul; Alivisatos, A. Paul

    2010-05-11

    In ionic nanocrystals the cationic sub-lattice can be replaced with a different metal ion via a fast, simple, and reversible place-exchange, allowing post-synthetic modification of the composition of the nanocrystal, while preserving its size and shape. Here, we demonstrate for the first time that during such an exchange, the anionic framework of the crystal is preserved. When applied to nanoheterostructures, this phenomenon ensures that compositional interfaces within the heterostructure are conserved throughout the transformation. For instance, a morphology composed of a CdSe nanocrystal embedded in a CdS rod (CdSe/CdS) was exchanged to a PbSe/PbS nanorod via a Cu2Se/Cu2S structure. During every exchange cycle, the seed size and position within the nanorod were preserved, as evident by excitonic features, Z-contrast imaging, and elemental line-scans. Anionic framework conservation extends the domain of cation exchange to the design of more complex and unique nanostructures.

  1. Dendritic metal nanostructures

    DOE Patents [OSTI]

    Shelnutt, John A. (Tijeras, NM); Song, Yujiang (Albuquerque, NM); Pereira, Eulalia F. (Vila Nova de Gaia, PT); Medforth, Craig J. (Winters, CA)

    2010-08-31

    Dendritic metal nanostructures made using a surfactant structure template, a metal salt, and electron donor species.

  2. Zeolitic imidazolate frameworks for kinetic separation of propane and propene

    DOE Patents [OSTI]

    Li, Jing; Li, Kunhao; Olson, David H.

    2014-08-05

    Zeolitic Imidazolate Frameworks (ZIFs) characterized by organic ligands consisting of imidazole ligands that are either essentially all 2-chloroimidazole ligands or essentially all 2-bromoimidazole ligands are disclosed. Methods for separating propane and propene with the ZIFs of the present invention, as well as other ZIFs, are also disclosed.

  3. 2016-2020 Strategic Plan and Implementing Framework

    SciTech Connect (OSTI)

    2015-11-01

    The 2016-2020 Strategic Plan and Implementing Framework from the Office of Energy Efficiency and Renewable Energy (EERE) is the blueprint for launching the nation’s leadership in the global clean energy economy. This document will guide the organization to build on decades of progress in powering our nation from clean, affordable and secure energy.

  4. Sequentially Executed Model Evaluation Framework

    SciTech Connect (OSTI)

    2014-02-14

    Provides a message passing framework between generic input, model and output drivers, and specifies an API for developing such drivers. Also provides batch and real-time controllers which step the model and 1/0 through the time domain (or other discrete domain), and sample 1/0 drivers. This is a Framework library framework, and does not, itself, solve any problems or execute any modelling. The SeMe framework aids in development of models which operate on sequential information, such as time-series, where evaluation is based on prior results combined with new data for this iteration. Ha) applications in quality monitoring, and was developed as part of the CANARY-EDS software, where real-time water quality data is being analyzed

  5. Sequentially Executed Model Evaluation Framework

    Energy Science and Technology Software Center (OSTI)

    2014-02-14

    Provides a message passing framework between generic input, model and output drivers, and specifies an API for developing such drivers. Also provides batch and real-time controllers which step the model and 1/0 through the time domain (or other discrete domain), and sample 1/0 drivers. This is a Framework library framework, and does not, itself, solve any problems or execute any modelling. The SeMe framework aids in development of models which operate on sequential information, suchmore » as time-series, where evaluation is based on prior results combined with new data for this iteration. Ha) applications in quality monitoring, and was developed as part of the CANARY-EDS software, where real-time water quality data is being analyzed« less

  6. Sample Business Plan Framework 1

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 1: A program seeking to continue operations in the post-grant period as a not-for-profit (NGO) entity.

  7. Sample Business Plan Framework 2

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 1: A program seeking to continue operations in the post-grant period as a not-for-profit (NGO) entity.

  8. Sample Business Plan Framework 3

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 3: A government entity running a Commercial PACE program in the post-grant period.

  9. Sample Business Plan Framework 5

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 5: A program that establishes itself as a government entity, then operates using a fee-based structure.

  10. Sample Business Plan Framework 4

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 4: A program seeking to continue in the post-grant period as a marketing contractor to a utility.

  11. Programmatic Framework | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Programmatic Framework Programmatic Framework PROGRAM FACT SHEETS FUSRAP Nevada Offsites UMTRCA Title I and II PROGRAM TYPES UMTRCA Title I Sites UMTRCA Title II Sites FUSRAP Sites D&D Sites Nevada Offsites CERCLA/RCRA Sites NWPA Section 151 Site Other UMTRCA Title I Disposal and Processing Sites (Regulatory Drivers) For UMTRCA Title I disposal sites managed by LM, DOE becomes a licensee to the U.S. Nuclear Regulatory Commission (NRC). Inspection, reporting, and record-keeping requirements

  12. Metal hydrides

    SciTech Connect (OSTI)

    Carnes, J.R.; Kherani, N.P.

    1987-11-01

    Metal hydride information is not available for most hydrides in a consolidated quick-reference source. This report's objective is to fill the need for such a document providing basic thermodynamic data for as many metal hydrides as possible. We conduced a computerized library search to access as many sources as possible and screened each source for such thermodynamic data as pressure-temperature graphs, van't Hoff curves, and impurity effects. We included any other relevant information and commented on it. A primary concern to be investigated in the future is the behavior of metal tritides. This would be important in the area of emergency tritium cleanup systems. The hydride graphs are useful, however, as tritides may be expected in most cases to behave similarly and at least follow trends of their respective hydrides. 42 refs., 40 figs., 5 tabs.

  13. Mobility of Source Zone Heavy Metals and Radionuclides: The Mixed...

    Office of Scientific and Technical Information (OSTI)

    heavy metals and organic contaminants in the subsurface; a primary concern of the DOE Environmental Remediation Science Division (ERSD) and Subsurface Geochemical Research ...

  14. METAL COMPOSITIONS

    DOE Patents [OSTI]

    Seybolt, A.U.

    1959-02-01

    Alloys of uranium which are strong, hard, and machinable are presented, These alloys of uranium contain bctween 0.1 to 5.0% by weight of at least one noble metal such as rhodium, palladium, and gold. The alloys may be heat treated to obtain a product with iniproved tensile and compression strengths,

  15. Thermoelectric Activities of European Community within Framework...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    of European Community within Framework Programme 7 and additional activities in Germany Thermoelectric Activities of European Community within Framework Programme 7 and...

  16. A Conceptual Framework for Progressing Towards Sustainability...

    Open Energy Info (EERE)

    Framework for Progressing Towards Sustainability in the Agriculture and Food Sector Jump to: navigation, search Tool Summary LAUNCH TOOL Name: A Conceptual Framework for...

  17. Introduction to Framework | Open Energy Information

    Open Energy Info (EERE)

    Introduction to Framework (Redirected from Introduction to Methodology) Jump to: navigation, search Stage 1 LEDS Home Introduction to Framework Assess current country plans,...

  18. Composite metal membrane

    DOE Patents [OSTI]

    Peachey, N.M.; Dye, R.C.; Snow, R.C.; Birdsell, S.A.

    1998-04-14

    A composite metal membrane including a first metal layer of Group IVB met or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof is provided together with a process for the recovery of hydrogen from a gaseous mixture including contacting a hydrogen-containing gaseous mixture with a first side of a nonporous composite metal membrane including a first metal of Group IVB metals or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof, and, separating hydrogen from a second side of the nonporous composite metal membrane.

  19. Composite metal membrane

    DOE Patents [OSTI]

    Peachey, Nathaniel M. (Espanola, NM); Dye, Robert C. (Los Alamos, NM); Snow, Ronny C. (Los Alamos, NM); Birdsell, Stephan A. (Los Alamos, NM)

    1998-01-01

    A composite metal membrane including a first metal layer of Group IVB met or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof is provided together with a process for the recovery of hydrogen from a gaseous mixture including contacting a hydrogen-containing gaseous mixture with a first side of a nonporous composite metal membrane including a first metal of Group IVB metals or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof, and, separating hydrogen from a second side of the nonporous composite metal membrane.

  20. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee R. Todd Anderson Program Manager, BER Climate and Environmental Sciences Anjuli Barnzai Program Manager, BER Climate and Environmental...

  1. Vitrification of organics-containing wastes

    DOE Patents [OSTI]

    Bickford, D.F.

    1995-01-01

    A process for stabilizing organics-containing waste materials and recovery metals therefrom, and a waste glass product made according to the process are described. Vitrification of wastes such as organic ion exchange resins, electronic components and the like can be accomplished by mixing at least one transition metal oxide with the wastes, and, if needed, glass formers to compensate for a shortage of silicates or other glass formers in the wastes. The transition metal oxide increases the rate of oxidation of organic materials in the wastes to improve the composition of the glass-forming mixture: at low temperatures, the oxide catalyzes oxidation of a portion of the organics in the waste; at higher temperatures, the oxide dissolves and the resulting oxygen ions oxidize more of the organics; and at vitrification temperatures, the metal ions conduct oxygen into the melt to oxidize the remaining organics. In addition, the transition metal oxide buffers the redox potential of the glass melt so that metals such as Au, Pt, Ag, and Cu separate form the melt in the metallic state and can be recovered. After the metals are recovered, the remainder of the melt is allowed to cool and may subsequently be disposed of. The product has good leaching resistance and can be disposed of in an ordinary landfill, or, alternatively, used as a filler in materials such as concrete, asphalt, brick and tile.

  2. Vitrification of organics-containing wastes

    DOE Patents [OSTI]

    Bickford, D.F.

    1997-09-02

    A process is described for stabilizing organics-containing waste materials and recovering metals therefrom, and a waste glass product made according to the process is also disclosed. Vitrification of wastes such as organic ion exchange resins, electronic components and the like can be accomplished by mixing at least one transition metal oxide with the wastes, and, if needed, glass formers to compensate for a shortage of silicates or other glass formers in the wastes. The transition metal oxide increases the rate of oxidation of organic materials in the wastes to improve the composition of the glass-forming mixture: at low temperatures, the oxide catalyzes oxidation of a portion of the organics in the waste; at higher temperatures, the oxide dissolves and the resulting oxygen ions oxidize more of the organics; and at vitrification temperatures, the metal ions conduct oxygen into the melt to oxidize the remaining organics. In addition, the transition metal oxide buffers the redox potential of the glass melt so that metals such as Au, Pt, Ag, and Cu separate from the melt in the metallic state and can be recovered. After the metals are recovered, the remainder of the melt is allowed to cool and may subsequently be disposed of. The product has good leaching resistance and can be disposed of in an ordinary landfill, or, alternatively, used as a filler in materials such as concrete, asphalt, brick and tile. 1 fig.

  3. Vitrification of organics-containing wastes

    DOE Patents [OSTI]

    Bickford, Dennis F. (Aiken, SC)

    1997-01-01

    A process for stabilizing organics-containing waste materials and recovering metals therefrom, and a waste glass product made according to the process. Vitrification of wastes such as organic ion exchange resins, electronic components and the like can be accomplished by mixing at least one transition metal oxide with the wastes, and, if needed, glass formers to compensate for a shortage of silicates or other glass formers in the wastes. The transition metal oxide increases the rate of oxidation of organic materials in the wastes to improve the composition of the glass-forming mixture: at low temperatures, the oxide catalyzes oxidation of a portion of the organics in the waste; at higher temperatures, the oxide dissolves and the resulting oxygen ions oxidize more of the organics; and at vitrification temperatures, the metal ions conduct oxygen into the melt to oxidize the remaining organics. In addition, the transition metal oxide buffers the redox potential of the glass melt so that metals such as Au, Pt, Ag, and Cu separate from the melt in the metallic state and can be recovered. After the metals are recovered, the remainder of the melt is allowed to cool and may subsequently be disposed of. The product has good leaching resistance and can be disposed of in an ordinary landfill, or, alternatively, used as a filler in materials such as concrete, asphalt, brick and tile.

  4. Funds Awarded to Historically Black Colleges and Universities...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... Clark Atlanta University (Atlanta, Ga.) - Engineering Accessible Adsorption Sites in Metal Organic Frameworks for CO2 Capture. Metal organic frameworks (MOFs) are a newer class of ...

  5. [H{sub 2}en]{sub 2}{l_brace}La{sub 2}M(SO{sub 4}){sub 6}(H{sub 2}O){sub 2}{r_brace} (M=Co, Ni): First organically templated 3d-4f mixed metal sulfates

    SciTech Connect (OSTI)

    Yuan Yanping; Wang Ruiyao; Kong Deyuan; Mao Jianggao . E-mail: mjg@ms.fjirsm.ac.cn; Clearfield, Abraham

    2005-06-15

    The first organically templated 3d-4f mixed metal sulfates, [H{sub 2}en]{sub 2}{l_brace}La{sub 2}M(SO{sub 4}){sub 6}(H{sub 2}O){sub 2}{r_brace} (M=Co 1, Ni 2) have been synthesized and structurally determined from non-merohedrally twinned crystals. The two compounds are isostructural and their structures feature a three-dimensional anionic network formed by the lanthanum(III) and nickel(II) ions bridged by sulfate anions. The La(III) ions in both compounds are 10-coordinated by four sulfate anions in bidentate chelating fashion, and two sulfate anions in a unidentate fashion. The transition metal(II) ion is octahedrally coordinated by six oxygens from four sulfate anions and two aqua ligands. The doubly protonated enthylenediamine cations are located at the tunnels formed by 8-membered rings (four La and four sulfate anions)

  6. Synthesis and characterization of mesostructured silicas and gold frameworks as active matrices for biomolecule encapsulation.

    SciTech Connect (OSTI)

    Iton, L. E.; Crisci, A. J.; Vajdova, V.; Laible, P. D.; Burns, C. T.; Firestone, M. A.

    2006-01-01

    Interfacing of biomolecules to inorganic frameworks is essential for fabricating robust, functionally integrated biocomposites that may prove useful in a wide range of technologies including biocatalysis, biosensors or protein-based devices. Our work is directed at developing means to integrate biomolecules into mesostructured inorganics. These frameworks serve to both improve the mechanical stability of the proteins and to facilitate communication with them. Toward that end, we have synthesized and characterized mesoporous silicas and conductive metallic frameworks and have examined the encapsulation of both soluble (cytochrome c) and membrane proteins (bacteriorhodpsin) within them.

  7. Polymer-assisted aqueous deposition of metal oxide films

    DOE Patents [OSTI]

    Li, DeQuan (Los Alamos, NM); Jia, Quanxi (Los Alamos, NM)

    2003-07-08

    An organic solvent-free process for deposition of metal oxide thin films is presented. The process includes aqueous solutions of necessary metal precursors and an aqueous solution of a water-soluble polymer. After a coating operation, the resultant coating is fired at high temperatures to yield optical quality metal oxide thin films.

  8. Site transition framework for long-term surveillance and maintenance

    SciTech Connect (OSTI)

    2014-04-01

    This document provides a framework for all U.S. Department of Energy (DOE) facilities and sites where DOE may have anticipated long-term surveillance and maintenance (LTSM) responsibilities. It is a tool to help facilitate a smooth transition from remediation to LTSM, providing a systematic process for affected parties to utilize in analyzing the baseline to understand and manage the actions from EM mission completion through a site’s transition into LTSM. The framework is not meant to provide an exhaustive list of the specific requirement and information that are needed. Sites will have unique considerations that may not be adequately addressed by this tool, and it is anticipated that a team comprised of the transferring and receiving organization will use judgment in utilizing this augmenting with other DOE guidance. However the framework should be followed to the extent possible at each site; and adapted to accommodate unique site-specific requirements, needs, and documents. Since the objective of the tool is facilitate better understanding of the conditions of the site and the actions required for transfer, the transition team utilizing the checklist is expected to consult with management of both the receiving and transferring organization to verify that major concerns are addressed. Ideally, this framework should be used as early in the remediation process as possible. Subsequent applications of the Site Transition Framework (STF) to the site should be conducted periodically and used to verify that all appropriate steps have been or will be taken to close-out the site and that actions by both organization are identified to transfer the site to LTSM. The requirements are provided herein.

  9. Organization | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Organization Organization Organization Download Printable PDF PDF icon Organization Chart - Dated: 07/12/2015

  10. Organization | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    About Us » Organization Organization Organization Printable PDF News & Blog CIO Leadership Organization Contact Us

  11. Metal resistance sequences and transgenic plants

    DOE Patents [OSTI]

    Meagher, Richard Brian (Athens, GA); Summers, Anne O. (Athens, GA); Rugh, Clayton L. (Athens, GA)

    1999-10-12

    The present invention provides nucleic acid sequences encoding a metal ion resistance protein, which are expressible in plant cells. The metal resistance protein provides for the enzymatic reduction of metal ions including but not limited to divalent Cu, divalent mercury, trivalent gold, divalent cadmium, lead ions and monovalent silver ions. Transgenic plants which express these coding sequences exhibit increased resistance to metal ions in the environment as compared with plants which have not been so genetically modified. Transgenic plants with improved resistance to organometals including alkylmercury compounds, among others, are provided by the further inclusion of plant-expressible organometal lyase coding sequences, as specifically exemplified by the plant-expressible merB coding sequence. Furthermore, these transgenic plants which have been genetically modified to express the metal resistance coding sequences of the present invention can participate in the bioremediation of metal contamination via the enzymatic reduction of metal ions. Transgenic plants resistant to organometals can further mediate remediation of organic metal compounds, for example, alkylmetal compounds including but not limited to methyl mercury, methyl lead compounds, methyl cadmium and methyl arsenic compounds, in the environment by causing the freeing of mercuric or other metal ions and the reduction of the ionic mercury or other metal ions to the less toxic elemental mercury or other metals.

  12. Mechanochemical processing for metals and metal alloys

    DOE Patents [OSTI]

    Froes, Francis H. (Moscow, ID); Eranezhuth, Baburaj G. (Moscow, ID); Prisbrey, Keith (Moscow, ID)

    2001-01-01

    A set of processes for preparing metal powders, including metal alloy powders, by ambient temperature reduction of a reducible metal compound by a reactive metal or metal hydride through mechanochemical processing. The reduction process includes milling reactants to induce and complete the reduction reaction. The preferred reducing agents include magnesium and calcium hydride powders. A process of pre-milling magnesium as a reducing agent to increase the activity of the magnesium has been established as one part of the invention.

  13. SCALING AN URBAN EMERGENCY EVACUATION FRAMEWORK: CHALLENGES AND PRACTICES

    SciTech Connect (OSTI)

    Karthik, Rajasekar; Lu, Wei

    2014-01-01

    Critical infrastructure disruption, caused by severe weather events, natural disasters, terrorist attacks, etc., has significant impacts on urban transportation systems. We built a computational framework to simulate urban transportation systems under critical infrastructure disruption in order to aid real-time emergency evacuation. This framework will use large scale datasets to provide a scalable tool for emergency planning and management. Our framework, World-Wide Emergency Evacuation (WWEE), integrates population distribution and urban infrastructure networks to model travel demand in emergency situations at global level. Also, a computational model of agent-based traffic simulation is used to provide an optimal evacuation plan for traffic operation purpose [1]. In addition, our framework provides a web-based high resolution visualization tool for emergency evacuation modelers and practitioners. We have successfully tested our framework with scenarios in both United States (Alexandria, VA) and Europe (Berlin, Germany) [2]. However, there are still some major drawbacks for scaling this framework to handle big data workloads in real time. On our back-end, lack of proper infrastructure limits us in ability to process large amounts of data, run the simulation efficiently and quickly, and provide fast retrieval and serving of data. On the front-end, the visualization performance of microscopic evacuation results is still not efficient enough due to high volume data communication between server and client. We are addressing these drawbacks by using cloud computing and next-generation web technologies, namely Node.js, NoSQL, WebGL, Open Layers 3 and HTML5 technologies. We will describe briefly about each one and how we are using and leveraging these technologies to provide an efficient tool for emergency management organizations. Our early experimentation demonstrates that using above technologies is a promising approach to build a scalable and high performance urban emergency evacuation framework that can improve traffic mobility and safety under critical infrastructure disruption in today s socially connected world.

  14. Bioenergy Knowledge Discovery Framework (KDF)

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    DOE Bioenergy Technologies Office (BETO) 2015 Project Peer Review Bioenergy Knowledge Discovery Framework (KDF) April 1, 2015 Analysis & Sustainability Aaron Myers Oak Ridge National Laboratory This presentation does not contain any proprietary, confidential, or otherwise restricted information Managed by UT-Battelle for the Department of Energy Goal Statement  Creation and enhancement of geo-spatial, temporal decision support system to connect researchers, industry, and sponsors to share

  15. Framework for SCADA Security Policy

    Office of Environmental Management (EM)

    Framework for SCADA Security Policy Dominique Kilman Jason Stamp dkilman@sandia.gov jestamp@sandia.gov Sandia National Laboratories Albuquerque, NM 87185-0785 Abstract - Modern automation systems used in infrastruc- ture (including Supervisory Control and Data Acquisition, or SCADA) have myriad security vulnerabilities. Many of these relate directly to inadequate security administration, which precludes truly effective and sustainable security. Adequate security management mandates a clear

  16. Trending: Metal Oxo Bonds

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Trending: Metal Oxo Bonds Trending: Metal Oxo Bonds Print Wednesday, 29 May 2013 00:00 Metal oxides are important for scientific and technical applications in a variety of disciplines, including materials science, chemistry, and biology. Highly covalent metal-oxygen multiple bonds (metal oxos) are the building blocks of metal oxides and have a bearing on the oxide's desirable chemical, magnetic, electronic, and thermal properties. The lack of a more sophisticated grasp of bonding in metal oxides

  17. Metal filled porous carbon

    DOE Patents [OSTI]

    Gross, Adam F. (Los Angeles, CA); Vajo, John J. (West Hills, CA); Cumberland, Robert W. (Malibu, CA); Liu, Ping (Irvine, CA); Salguero, Tina T. (Encino, CA)

    2011-03-22

    A porous carbon scaffold with a surface and pores, the porous carbon scaffold containing a primary metal and a secondary metal, where the primary metal is a metal that does not wet the surface of the pores of the carbon scaffold but wets the surface of the secondary metal, and the secondary metal is interspersed between the surface of the pores of the carbon scaffold and the primary metal.

  18. Separations of actinides, lanthanides and other metals

    DOE Patents [OSTI]

    Smith, Barbara F.; Jarvinen, Gordon D.; Ensor, Dale D.

    1995-01-01

    An organic extracting solution comprised of a bis(acylpyrazolone or a substituted bis(acylpyrazolone) and an extraction method useful for separating certain elements of the actinide series of the periodic table having a valence of four from one other, and also from one or more of the substances in a group consisting of hexavalent actinides, trivalent actinides, trivalent lanthanides, trivalent iron, trivalent aluminum, divalent metals, and monovalent metals and also from one or more of the substances in a group consisting of hexavalent actinides, trivalent actinides, trivalent lanthanides, trivalent iron, trivalent aluminum, divalent metals, and monovalent metals and also useful for separating hexavalent actinides from one or more of the substances in a group consisting of trivalent actinides, trivalent lanthanides, trivalent iron, trivalent aluminum, divalent metals, and monovalent metals.

  19. Removal of metal ions from aqueous solution

    DOE Patents [OSTI]

    Jackson, Paul J. (both Los Alamos, NM); Delhaize, Emmanuel (both Los Alamos, NM); Robinson, Nigel J. (Durham, GB2); Unkefer, Clifford J. (Los Alamos, NM); Furlong, Clement (Seattle, WA)

    1990-11-13

    A method of removing heavy metals from aqueous solution, a composition of matter used in effecting said removal, and apparatus used in effecting said removal. One or more of the polypeptides, poly (.gamma.-glutamylcysteinyl)glycines, is immobilized on an inert material in particulate form. Upon contact with an aqueous solution containing heavy metals, the polypeptides sequester the metals, removing them from the solution. There is selectivity of poly (.gamma.-glutamylcysteinyl)glycines having a particular number of monomer repeat unit for particular metals. The polypeptides are easily regenerated by contact with a small amount of an organic acid, so that they can be used again to remove heayv metals from solution. This also results in the removal of the metals from the column in a concentrated form.

  20. Removal of metal ions from aqueous solution

    DOE Patents [OSTI]

    Jackson, Paul J. (Los Alamos, NM); Delhaize, Emmanuel (Los Alamos, NM); Robinson, Nigel J. (Durham, GB2); Unkefer, Clifford J. (Los Alamos, NM); Furlong, Clement (Seattle, WA)

    1990-01-01

    A method of removing heavy metals from aqueous solution, a composition of matter used in effecting said removal, and apparatus used in effecting said removal. One or more of the polypeptides, poly (.gamma.-glutamylcysteinyl)glycines, is immobilized on an inert material in particulate form. Upon contact with an aqueous solution containing heavy metals, the polypeptides sequester the metals, removing them from the solution. There is selectivity of poly (.gamma.-glutamylcysteinyl)glycines having a particular number of monomer repeat units for particular metals. The polypeptides are easily regenerated by contact with a small amount of an organic acid, so that they can be used again to remove heavy metals from solution. This also results in the removal of the metals from the column in a concentrated form.

  1. Extracting metals directly from metal oxides

    DOE Patents [OSTI]

    Wai, C.M.; Smart, N.G.; Phelps, C.

    1997-02-25

    A method of extracting metals directly from metal oxides by exposing the oxide to a supercritical fluid solvent containing a chelating agent is described. Preferably, the metal is an actinide or a lanthanide. More preferably, the metal is uranium, thorium or plutonium. The chelating agent forms chelates that are soluble in the supercritical fluid, thereby allowing direct removal of the metal from the metal oxide. In preferred embodiments, the extraction solvent is supercritical carbon dioxide and the chelating agent is selected from the group consisting of {beta}-diketones, halogenated {beta}-diketones, phosphinic acids, halogenated phosphinic acids, carboxylic acids, halogenated carboxylic acids, and mixtures thereof. In especially preferred embodiments, at least one of the chelating agents is fluorinated. The method provides an environmentally benign process for removing metals from metal oxides without using acids or biologically harmful solvents. The chelate and supercritical fluid can be regenerated, and the metal recovered, to provide an economic, efficient process. 4 figs.

  2. Extracting metals directly from metal oxides

    DOE Patents [OSTI]

    Wai, Chien M.; Smart, Neil G.; Phelps, Cindy

    1997-01-01

    A method of extracting metals directly from metal oxides by exposing the oxide to a supercritical fluid solvent containing a chelating agent is described. Preferably, the metal is an actinide or a lanthanide. More preferably, the metal is uranium, thorium or plutonium. The chelating agent forms chelates that are soluble in the supercritical fluid, thereby allowing direct removal of the metal from the metal oxide. In preferred embodiments, the extraction solvent is supercritical carbon dioxide and the chelating agent is selected from the group consisting of .beta.-diketones, halogenated .beta.-diketones, phosphinic acids, halogenated phosphinic acids, carboxylic acids, halogenated carboxylic acids, and mixtures thereof. In especially preferred embodiments, at least one of the chelating agents is fluorinated. The method provides an environmentally benign process for removing metals from metal oxides without using acids or biologically harmful solvents. The chelate and supercritical fluid can be regenerated, and the metal recovered, to provide an economic, efficient process.

  3. Ambient-pressure organic superconductor

    DOE Patents [OSTI]

    Williams, Jack M. (Downers Grove, IL); Wang, Hsien-Hau (Willowbrook, IL); Beno, Mark A. (Woodridge, IL)

    1986-01-01

    A new class of organic superconductors having the formula (ET).sub.2 MX.sub.2 wherein ET represents bis(ethylenedithio)-tetrathiafulvalene, M is a metal such as Au, Ag, In, Tl, Rb, Pd and the like and X is a halide. The superconductor (ET).sub.2 AuI.sub.2 exhibits a transition temperature of 5 K which is high for organic superconductors.

  4. Threat Analysis Framework | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    Threat Analysis Framework Categorizing Threat Building and Using a Generic Threat Matrix Advanced Metering Infrastructure Security Considerations Careers & Internships Funding...

  5. Energy Sector Cybersecurity Framework Implementation Guidance | Department

    Energy Savers [EERE]

    of Energy Cybersecurity Framework Implementation Guidance Energy Sector Cybersecurity Framework Implementation Guidance On January 8, 2015, the Energy Department released guidance to help the energy sector establish or align existing cybersecurity risk management programs to meet the objectives of the Cybersecurity Framework released by the National Institutes of Standards and Technology (NIST) in February 2014. The voluntary Cybersecurity Framework consists of standards, guidelines, and

  6. Nuclear Safety Regulatory Framework | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Nuclear Safety Regulatory Framework Nuclear Safety Regulatory Framework February 2012 Presentation that outlines the rules, policies and orders that comprise the Department of Energy Nuclear Safety Regulatory Framework. PDF icon Nuclear Safety Regulatory Framework More Documents & Publications Summary Pamphlet, Nuclear Safety at the Department of Energy Notice of Violation, UChicago Argonne, LLC - WEA-2009-04 Independent Oversight Assessment, Waste Treatment and Immobilization Plant -

  7. Site Transition Framework | Department of Energy

    Energy Savers [EERE]

    Framework Site Transition Framework Site Transition Framework (April 2004) PDF icon Site Transition Framework More Documents & Publications Process for Transition of Uranium Mill Tailings Radiation Control Act Title II Disposal Sites to the U.S. Department of Energy Office of Legacy Management for Long-Term Surveillance and Maintenance Long-Term Stewardship Study Recommendation 218: Develop a Fact Sheet on Site Transition at On-going Mission Sites

  8. Microsoft Word - DOE Framework Final.docx

    Broader source: Energy.gov (indexed) [DOE]

    D.C. 20585 Hanford Tank Waste Retrieval, Treatment, and Disposition Framework September 24, 2013 Hanford Tank Waste Retrieval, Treatment, and Disposition Framework ii This page intentionally left blank. Hanford Tank Waste Retrieval, Treatment, and Disposition Framework iii CONTENTS 1. Introduction ............................................................................................................................................. 1 Immobilizing Radioactive Tank Waste at the Office of

  9. Energy Sector Cybersecurity Framework Implementation Guidance

    Office of Environmental Management (EM)

    JANUARY 2015 ENERGY SECTOR CYBERSECURITY FRAMEWORK IMPLEMENTATION GUIDANCE U.S. DEPARTMENT OF ENERGY OFFICE OF ELECTRICITY DELIVERY AND ENERGY RELIABILITY Energy Sector Cybersecurity Framework Implementation Guidance │ Table of Contents TABLE OF CONTENTS 1. Introduction .............................................................................................................................................. 1 2. Preparing for Framework Implementation

  10. Metal-phosphate binders

    DOE Patents [OSTI]

    Howe, Beth Ann [Lewistown, IL; Chaps-Cabrera, Jesus Guadalupe [Coahuila, MX

    2009-05-12

    A metal-phosphate binder is provided. The binder may include an aqueous phosphoric acid solution, a metal-cation donor including a metal other than aluminum, an aluminum-cation donor, and a non-carbohydrate electron donor.

  11. Trending: Metal Oxo Bonds

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Trending: Metal Oxo Bonds Print Metal oxides are important for scientific and technical applications in a variety of disciplines, including materials science, chemistry, and biology. Highly covalent metal-oxygen multiple bonds (metal oxos) are the building blocks of metal oxides and have a bearing on the oxide's desirable chemical, magnetic, electronic, and thermal properties. The lack of a more sophisticated grasp of bonding in metal oxides constitutes a roadblock to innovation in a wide

  12. Trending: Metal Oxo Bonds

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and technical applications in a variety of disciplines, including materials science, chemistry, and biology. Highly covalent metal-oxygen multiple bonds (metal oxos) are the...

  13. Synthesis metal nanoparticle

    DOE Patents [OSTI]

    Bunge, Scott D.; Boyle, Timothy J.

    2005-08-16

    A method for providing an anhydrous route for the synthesis of amine capped coinage-metal (copper, silver, and gold) nanoparticles (NPs) using the coinage-metal mesityl (mesityl=C.sub.6 H.sub.2 (CH.sub.3).sub.3 -2,4,6) derivatives. In this method, a solution of (Cu(C.sub.6 H.sub.2 (CH.sub.3).sub.3).sub.5, (Ag(C.sub.6 H.sub.2 (CH.sub.3).sub.3).sub.4, or (Au(C.sub.6 H.sub.2 (CH.sub.3).sub.3).sub.5 is dissolved in a coordinating solvent, such as a primary, secondary, or tertiary amine; primary, secondary, or tertiary phosphine, or alkyl thiol, to produce a mesityl precursor solution. This solution is subsequently injected into an organic solvent that is heated to a temperature greater than approximately 100.degree. C. After washing with an organic solvent, such as an alcohol (including methanol, ethanol, propanol, and higher molecular-weight alcohols), oxide free coinage NP are prepared that could be extracted with a solvent, such as an aromatic solvent (including, for example, toluene, benzene, and pyridine) or an alkane (including, for example, pentane, hexane, and heptane). Characterization by UV-Vis spectroscopy and transmission electron microscopy showed that the NPs were approximately 9.2.+-.2.3 nm in size for Cu.degree., (no surface oxide present), approximately 8.5.+-.1.1 nm Ag.degree. spheres, and approximately 8-80 nm for Au.degree..

  14. Metal ion complexation by ionizable crown ethers. Final report, January 1, 1988--June 30, 1994

    SciTech Connect (OSTI)

    Bartsch, R.A.

    1994-12-31

    During the report period a variety of new lipophilic ionizable crown ethers with pendent proton-ionizable groups has been synthesized. The ligands possess one or more ionizable group (carboxylic acid, phosphonic acid monoethyl ester, para-nitrophenol, phosphonic acid) attached to crown ether, monoazacrown ether or diazacrown ether frameworks. These novel chelating agents have either pendent or inward-facing proton-ionizable groups. Such lipophilic proton-ionizable crown ethers are designed for use in multiphase metal ion separations (solvent extraction, liquid membrane transport). In addition a series of proton-ionizable crown ethers without lipophilic groups was prepared to study how structural variations within the ligand influence metal ion complexation in homogeneous media as assessed by NMR spectroscopy or titration calorimetry. A third class of new metal ion-complexing agents is a series of lipophilic acyclic polyether dicarboxylic acids. Competitive solvent extractions of alkali metal and alkaline earth cations and of the mixed species have been conducted to reveal the influence of ring size, nature and attachment site of the lipophilic group, sidearm length, and proton-ionizable group identity and location upon the selectivity and efficiency of metal ion complexation. In addition to such studies of structural variation within the lipophilic proton-ionizable crown ether, the effect of changing the organic solvent and variation of the stripping conditions have been assessed. The influence of structural variations within lipophilic acyclic polyether dicarboxylic acids upon competitive solvent extraction of alkaline earth cations has been probed. Also a new chromogenic, di-ionizable crown ether with extremely high selectivity for Hg{sup 2+} has been discovered.

  15. Method of photocatalytic conversion of C-H organics

    DOE Patents [OSTI]

    Camaioni, Donald M.; Lilga, Michael A.

    1998-01-01

    The present invention is the addition of a semiconductor material and energy to the reaction mixture of organic, acid (for example, trifluoroacetate), and oxygen. A transition metal ion may be added to the reaction mixture. The semiconductor material converts energy to oxidants thereby promoting oxidation of the organic. Alternatively, using metal in combination with exposure to light may be used.

  16. Method of photocatalytic conversion of C-H organics

    DOE Patents [OSTI]

    Camaioni, D.M.; Lilga, M.A.

    1998-01-13

    The present invention is the addition of a semiconductor material and energy to the reaction mixture of organic, acid (for example, trifluoroacetate), and oxygen. A transition metal ion may be added to the reaction mixture. The semiconductor material converts energy to oxidants thereby promoting oxidation of the organic. Alternatively, using metal in combination with exposure to light may be used.

  17. Catalytic extraction processing of contaminated scrap metal

    SciTech Connect (OSTI)

    Griffin, T.P.; Johnston, J.E.; Payea, B.M.; Zeitoon, B.M.

    1995-12-01

    Molten Metal Technology was awarded a contract to demonstrate the applicability of the Catalytic Extraction Process, a proprietary process that could be applied to US DOE`s inventory of low level mixed waste. This paper is a description of that technology, and included within this document are discussions of: (1) Program objectives, (2) Overall technology review, (3) Organic feed conversion to synthetic gas, (4) Metal, halogen, and transuranic recovery, (5) Demonstrations, (6) Design of the prototype facility, and (7) Results.

  18. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee Large Scale Computing and Storage Requirements for Nuclear Physics May 26-27, 2011 Ted Barnes DOE Office of Nuclear Physics Yukiko Sekine NERSC Program Manager, DOE Office of Advanced Computational Research Kathy Yelick NERSC Director Richard Gerber NERSC User Services Harvey Wasserman NERSC User Services Last edited: 2016-02-01 08:07:45

  19. Fermilab | About | Organization | Fermilab Organization | Explanation...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of Symbols Line Organization: sectors, divisions, sections Line Organization Matrix Organization: centers, projects and programs utilizing resources spanning the entire...

  20. Sewage sludge dewatering using flowing liquid metals

    DOE Patents [OSTI]

    Carlson, Larry W. (Oswego, IL)

    1986-01-01

    A method and apparatus for reducing the moisture content of a moist sewage sludge having a moisture content of about 50% to 80% and formed of small cellular micro-organism bodies having internally confined water is provided. A hot liquid metal is circulated in a circulation loop and the moist sewage sludge is injected in the circulation loop under conditions of temperature and pressure such that the confined water vaporizes and ruptures the cellular bodies. The vapor produced, the dried sludge, and the liquid metal are then separated. Preferably, the moist sewage sludge is injected into the hot liquid metal adjacent the upstream side of a venturi which serves to thoroughly mix the hot liquid metal and the moist sewage sludge. The venturi and the drying zone after the venturi are preferably vertically oriented. The dried sewage sludge recovered is available as a fuel and is preferably used for heating the hot liquid metal.

  1. Incorporation of noble metals into aerogels

    DOE Patents [OSTI]

    Hair, Lucy M.; Sanner, Robert D.; Coronado, Paul R.

    1998-01-01

    Aerogels or xerogels containing atomically dispersed noble metals for applications such environmental remediation. New noble metal precursors, such as Pt--Si or Pd(Si--P).sub.2, have been created to bridge the incompatibility between noble metals and oxygen, followed by their incorporation into the aerogel or xerogel through sol-gel chemistry and processing. Applications include oxidation of hydrocarbons and reduction of nitrogen oxide species, complete oxidation of volatile organic carbon species, oxidative membranes for photocatalysis and partial oxidation for synthetic applications.

  2. Incorporation of noble metals into aerogels

    DOE Patents [OSTI]

    Hair, L.M.; Sanner, R.D.; Coronado, P.R.

    1998-12-22

    Aerogels or xerogels containing atomically dispersed noble metals for applications such as environmental remediation are disclosed. New noble metal precursors, such as Pt--Si or Pd(Si--P){sub 2}, have been created to bridge the incompatibility between noble metals and oxygen, followed by their incorporation into the aerogel or xerogel through sol-gel chemistry and processing. Applications include oxidation of hydrocarbons and reduction of nitrogen oxide species, complete oxidation of volatile organic carbon species, oxidative membranes for photocatalysis and partial oxidation for synthetic applications.

  3. Heavy metal biosensor

    DOE Patents [OSTI]

    Hillson, Nathan J; Shapiro, Lucille; Hu, Ping; Andersen, Gary L

    2014-04-15

    Compositions and methods are provided for detection of certain heavy metals using bacterial whole cell biosensors.

  4. Amorphous metal composites

    DOE Patents [OSTI]

    Byrne, Martin A. (Troy, NY); Lupinski, John H. (Scotia, NY)

    1984-01-01

    An improved amorphous metal composite and process of making the composite. The amorphous metal composite comprises amorphous metal (e.g. iron) and a low molecular weight thermosetting polymer binder. The process comprises placing an amorphous metal in particulate form and a thermosetting polymer binder powder into a container, mixing these materials, and applying heat and pressure to convert the mixture into an amorphous metal composite.

  5. Catalyzed Nano-Framework Stablized High Density Reversible Hydrogen Storage Systems

    SciTech Connect (OSTI)

    Tang, Xia; Opalka, Susanne M.; Mosher, Daniel A; Laube, Bruce L; Brown, Ronald J; Vanderspurt, Thomas H; Arsenault, Sarah; Wu, Robert; Strickler, Jamie; Ronnebro, Ewa; Boyle, Tim; Cordaro, Joseph

    2010-06-30

    A wide range of high capacity on-board rechargeable material candidates have exhibited non-ideal behavior related to irreversible hydrogen discharge / recharge behavior, and kinetic instability or retardation. This project addresses these issues by incorporating solvated and other forms of complex metal hydrides, with an emphasis on borohydrides, into nano-scale frameworks of low density, high surface area skeleton materials to stabilize, catalyze, and control desorption product formation associated with such complex metal hydrides. A variety of framework chemistries and hydride / framework combinations were investigated to make a relatively broad assessment of the method's potential. In this project, the hydride / framework interactions were tuned to decrease desorption temperatures for highly stable compounds or increase desorption temperatures for unstable high capacity compounds, and to influence desorption product formation for improved reversibility. First principle modeling was used to explore heterogeneous catalysis of hydride reversibility by modeling H2 dissociation, hydrogen migration, and rehydrogenation. Atomic modeling also demonstrated enhanced NaTi(BH4)4 stabilization at nano-framework surfaces modified with multi-functional agents. Amine multi-functional agents were found to have more balanced interactions with nano-framework and hydride clusters than other functional groups investigated. Experimentation demonstrated that incorporation of Ca(BH4)2 and Mg(BH4)2 in aerogels enhanced hydride desorption kinetics. Carbon aerogels were identified as the most suitable nano-frameworks for hydride kinetic enhancement and high hydride loading. High loading of NaTi(BH4)4 ligand complex in SiO2 aerogel was achieved and hydride stability was improved with the aerogel. Although improvements of desorption kinetics was observed, the incorporation of Ca(BH4)2 and Mg(BH4)2 in nano-frameworks did not improve their H2 absorption due to the formation of stable alkaline earth B12H12 intermediates upon rehydrogenation. This project primarily investigated the effect of nano-framework surface chemistry on hydride properties, while the effect of pore size is the focus area of other efforts (e.g., HRL, Sandia National Laboratories (SNL) etc.) within the Metal Hydride Center of Excellence (MHCoE). The projects were complementary in gaining an overall understanding of the influence of nano-frameworks on hydride behavior.

  6. Organic Superconductors

    SciTech Connect (OSTI)

    Charles Mielke

    2009-02-27

    Intense magnetic fields are an essential tool for understanding layered superconductors. Fundamental electronic properties of organic superconductors are revealed in intense (60 tesla) magnetic fields. Properties such as the topology of the Fermi surface and the nature of the superconducting order parameter are revealed. With modest maximum critical temperatures~13K the charge transfer salt organic superconductors prove to be incredibly valuable materials as their electronically clean nature and layered (highly anisotropic) structures yield insights to the high temperature superconductors. Observation of de Haas-van Alphen and Shubnikov-de Haas quantum oscillatory phenomena, magnetic field induced superconductivity and re-entrant superconductivity are some of the physical phenomena observed in the charge transfer organic superconductors. In this talk, I will discuss the nature of organic superconductors and give an overview of the generation of intense magnetic fields; from the 60 tesla millisecond duration to the extreme 1000 tesla microsecond pulsed magnetic fields.

  7. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee Large Scale Computing and Storage Requirements for Advanced Scientific Computing Research An ASCR / NERSC Workshop January 5-6, 2011 Dr. Karen Pao ASCR Yukiko Sekine NERSC Program Manager, ASCR Kathy Yelick NERSC Director Francesca Verdier NERSC Department Head for Services Richard Gerber NERSC User Services John Shalf NERSC Advanced Technologies Group Harvey Wasserman NERSC User Services Last edited: 2016-02-01 08:07:45

  8. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee R. Todd Anderson Program Manager, BER Climate and Environmental Sciences Anjuli Barnzai Program Manager, BER Climate and Environmental Sciences Susan Gregurick Program Manager, BER Biological Systems Yukiko Sekine NERSC Program Manager, ASCR Kathy Yelick NERSC Director Francesca Verdier NERSC Department Head for Services Richard Gerber NERSC User Services Harvey Wasserman NERSC System Architecture Last edited: 2016-02-01 08:07:43

  9. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee Large Scale Computing and Storage Requirements for Fusion Energy Science August 3-4, 2010 Dr. John Mandrekas Advanced Fusion Simulations; FES HPC Allocations Yukiko Sekine NERSC Program Manager, ASCR Kathy Yelick NERSC Director Francesca Verdier NERSC Department Head for Services Richard Gerber NERSC User Services Alice Koniges NERSC Advanced Technologies Harvey Wasserman NERSC User Services Last edited: 2016-02-01 08:07:45

  10. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee Large Scale Computing and Storage Requirements for High Energy Physics November 12-13, 2009 Amber Boehnlein Division Scientist, Fermi National Accelerator Laboratory, on assignment to DOE Office of HEP. Glen Crawford Program Manager, Research and Technology Division, DOE Office of HEP. Yukiko Sekine NERSC Program Manager, ASCR Kathy Yelick NERSC Director Francesca Verdier NERSC Department Head for Services Richard Gerber NERSC User Services Harvey

  11. Organizing Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizing Committee Organizing Committee Large Scale Computing and Storage Requirements for Basic Energy Sciences An ASCR / BES / NERSC Workshop February 9-10, 2010 Jim Davenport Program Manager for Theoretical Condensed Material Physics Mark R. Pederson Program Manager for Theoretical and Computational Chemistry Nicholas B. Woodward Program Manager, Geosciences Research Program Yukiko Sekine NERSC Program Manager, ASCR Kathy Yelick NERSC Director Francesca Verdier NERSC Department Head for

  12. FY 2016-2018 Action Agenda Framework Webinar | Department of...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    FY 2016-2018 Action Agenda Framework Webinar FY 2016-2018 Action Agenda Framework Webinar Learn about the EJ IWG's Draft Action Agenda Framework. The Framework advances greater ...

  13. Sandia National Laboratories: Laboratories' Strategic Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of activities in broader national security. The Laboratories' strategic framework drives strategic decisions about the totality of our work and has positioned our institution...

  14. Energy Sector Cybersecurity Framework Implementation Guidance...

    Broader source: Energy.gov (indexed) [DOE]

    Department released guidance to help the energy sector establish or align existing cybersecurity risk management programs to meet the objectives of the Cybersecurity Framework...

  15. Energy Sector Cybersecurity Framework Implementation Guidance...

    Energy Savers [EERE]

    - Draft for Public Comment & Comment Submission Form (September 2014) Energy Sector Cybersecurity Framework Implementation Guidance - Draft for Public Comment & Comment Submission...

  16. Draft Energy Sector Cybersecurity Framework Implementation Guidance...

    Broader source: Energy.gov (indexed) [DOE]

    in the Federal Register, inviting the public to comment on DOE's Energy Sector Cybersecurity Framework Implementation Guidance. Comments must be received on or before October...

  17. Energy Sector Cybersecurity Framework Implementation Guidance...

    Broader source: Energy.gov (indexed) [DOE]

    invites public comment on a draft of the Energy Sector Cybersecurity Framework Implementation Guidance. Comments must be received on or before October 14, 2014. The draft document...

  18. Decision Support Tool: Integrated REDD+ accounting frameworks...

    Open Energy Info (EERE)

    Decision Support Tool: Integrated REDD+ accounting frameworks: Nested national approaches Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Decision Support Tool:...

  19. Gas sensor incorporating a porous framework

    DOE Patents [OSTI]

    Yaghi, Omar M.; Czaja, Alexander U.; Wang, Bo; Furukawa, Hiroyasu; Galatsis, Kosmas; Wang, Kang L.

    2013-07-09

    The disclosure provides sensor for gas sensing including CO.sub.2 gas sensors comprising a porous framework sensing area for binding an analyte gas.

  20. Impact Evaluation Framework for Technology Deployment Programs...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    A Framework for Evaluating R&D Impacts and Supply Chain Dynamics Early in a Product Life Cycle 2014 Behavioral Assumptions Underlying California Residential Sector Energy...

  1. Gas sensor incorporating a porous framework

    DOE Patents [OSTI]

    Yaghi, Omar M; Czaja, Alexander U; Wang, Bo; Galatsis, Kosmas; Wang, Kang L; Furukawa, Hiroyasu

    2014-05-27

    The disclosure provides sensor for gas sensing including CO.sub.2 gas sensors comprising a porous framework sensing area for binding an analyte gas.

  2. Hanford Site Cleanup Completion Framework - Hanford Site

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Plan Single-Shell Tank Evaluations Deep Vadose Zone 100-F RIFS Sitewide Probabilistic Seismic Hazard Analysis Environmental Hanford Site Cleanup Completion Framework Email Email...

  3. Impact Evaluation Framework for Technology Deployment Programs...

    Broader source: Energy.gov (indexed) [DOE]

    framework for evaluating the retrospective impact of technology deployment programs impactframeworktechdeploy2007overview.pdf More Documents & Publications 2001 FEMP Customer...

  4. Demand Response Valuation Frameworks Paper

    SciTech Connect (OSTI)

    Heffner, Grayson

    2009-02-01

    While there is general agreement that demand response (DR) is a valued component in a utility resource plan, there is a lack of consensus regarding how to value DR. Establishing the value of DR is a prerequisite to determining how much and what types of DR should be implemented, to which customers DR should be targeted, and a key determinant that drives the development of economically viable DR consumer technology. Most approaches for quantifying the value of DR focus on changes in utility system revenue requirements based on resource plans with and without DR. This ''utility centric'' approach does not assign any value to DR impacts that lower energy and capacity prices, improve reliability, lower system and network operating costs, produce better air quality, and provide improved customer choice and control. Proper valuation of these benefits requires a different basis for monetization. The review concludes that no single methodology today adequately captures the wide range of benefits and value potentially attributed to DR. To provide a more comprehensive valuation approach, current methods such as the Standard Practice Method (SPM) will most likely have to be supplemented with one or more alternative benefit-valuation approaches. This report provides an updated perspective on the DR valuation framework. It includes an introduction and four chapters that address the key elements of demand response valuation, a comprehensive literature review, and specific research recommendations.

  5. Final Report: Metal Perhydrides for Hydrogen Storage

    SciTech Connect (OSTI)

    Hwang, J-Y.; Shi, S.; Hackney, S.; Swenson, D.; Hu, Y.

    2011-07-26

    Hydrogen is a promising energy source for the future economy due to its environmental friendliness. One of the important obstacles for the utilization of hydrogen as a fuel source for applications such as fuel cells is the storage of hydrogen. In the infrastructure of the expected hydrogen economy, hydrogen storage is one of the key enabling technologies. Although hydrogen possesses the highest gravimetric energy content (142 KJ/g) of all fuels, its volumetric energy density (8 MJ/L) is very low. It is desired to increase the volumetric energy density of hydrogen in a system to satisfy various applications. Research on hydrogen storage has been pursed for many years. Various storage technologies, including liquefaction, compression, metal hydride, chemical hydride, and adsorption, have been examined. Liquefaction and high pressure compression are not desired due to concerns related to complicated devices, high energy cost and safety. Metal hydrides and chemical hydrides have high gravimetric and volumetric energy densities but encounter issues because high temperature is required for the release of hydrogen, due to the strong bonding of hydrogen in the compounds. Reversibility of hydrogen loading and unloading is another concern. Adsorption of hydrogen on high surface area sorbents such as activated carbon and organic metal frameworks does not have the reversibility problem. But on the other hand, the weak force (primarily the van der Waals force) between hydrogen and the sorbent yields a very small amount of adsorption capacity at ambient temperature. Significant storage capacity can only be achieved at low temperatures such as 77K. The use of liquid nitrogen in a hydrogen storage system is not practical. Perhydrides are proposed as novel hydrogen storage materials that may overcome barriers slowing advances to a hydrogen fuel economy. In conventional hydrides, e.g. metal hydrides, the number of hydrogen atoms equals the total valence of the metal ions. One LiH molecule contains one hydrogen atom because the valence of a Li ion is +1. One MgH2 molecule contains two hydrogen atoms because the valence of a Mg ion is +2. In metal perhydrides, a molecule could contain more hydrogen atoms than expected based on the metal valance, i.e. LiH1+n and MgH2+n (n is equal to or greater than 1). When n is sufficiently high, there will be plenty of hydrogen storage capacity to meet future requirements. The existence of hydrogen clusters, Hn+ (n = 5, 7, 9, 11, 13, 15) and transition metal ion-hydrogen clusters, M+(H2)n (n = 1-6), such as Sc(H2)n+, Co(H2)n+, etc., have assisted the development of this concept. Clusters are not stable species. However, their existence stimulates our approach on using electric charges to enhance the hydrogen adsorption in a hydrogen storage system in this study. The experimental and modeling work to verify it are reported here. Experimental work included the generation of cold hydrogen plasma through a microwave approach, synthesis of sorbent materials, design and construction of lab devices, and the determination of hydrogen adsorption capacities on various sorbent materials under various electric field potentials and various temperatures. The results consistently show that electric potential enhances the adsorption of hydrogen on sorbents. NiO, MgO, activated carbon, MOF, and MOF and platinum coated activated carbon are some of the materials studied. Enhancements up to a few hundred percents have been found. In general, the enhancement increases with the electrical potential, the pressure applied, and the temperature lowered. Theoretical modeling of the hydrogen adsorption on the sorbents under the electric potential has been investigated with the density functional theory (DFT) approach. It was found that the interaction energy between hydrogen and sorbent is increased remarkably when an electric field is applied. This increase of binding energy offers a potential solution for DOE when looking for a compromise between chemisorption and physisorption for hydrogen storage. Bonding of chemisorption is too

  6. Process for forming a metal compound coating on a substrate

    DOE Patents [OSTI]

    Sharp, D.J.; Vernon, M.E.; Wright, S.A.

    1988-06-29

    A method of coating a substrate with a thin layer of a metal compound by forming a dispersion of an electrophoretically active organic colloid and a precursor of the metal compound in an electrolytic cell in which the substrate is an electrode. Upon application of an electric potential, the electrode is coated with a mixture of the organic colloid and the precursor to the metal compound, and the coated substrate is then heated in the presence of an atmosphere or vacuum to decompose the organic colloid and form a coating of either a combination of metal compound and carbon, or optionally forming a porous metal compound coating by heating to a temperature high enough to chemically react the carbon.

  7. Process for forming a metal compound coating on a substrate

    DOE Patents [OSTI]

    Sharp, Donald J. (Albuquerque, NM); Vernon, Milton E. (Albuquerque, NM); Wright, Steven A. (Albuquerque, NM)

    1991-01-01

    A method of coating a substrate with a thin layer of a metal compound by forming a dispersion of an electrophoretically active organic colloid and a precursor of the metal compound in an electrolytic cell in which the substrate is an electrode. Upon application of an electric potential, the electrode is coated with a mixture of the organic colloid and the precursor to the metal compound, and the coated substrate is then heated in the presence of an atmosphere or vacuum to decompose the organic colloid and form a coating of either a combination of metal compound and carbon, or optionally forming a porous metal compound coating by heating to a temperature high enough to chemically react the carbon.

  8. Solution synthesis of mixed-metal chalcogenide nanoparticles and spray deposition of precursor films

    DOE Patents [OSTI]

    Schulz, Douglas L.; Curtis, Calvin J.; Ginley, David S.

    2000-01-01

    A colloidal suspension comprising metal chalcogenide nanoparticles and a volatile capping agent. The colloidal suspension is made by reacting a metal salt with a chalcogenide salt in an organic solvent to precipitate a metal chalcogenide, recovering the metal chalcogenide, and admixing the metal chalcogenide with a volatile capping agent. The colloidal suspension is spray deposited onto a substrate to produce a semiconductor precursor film which is substantially free of impurities.

  9. A Holistic Framework for Environmental Flows Determination in Hydropower Contexts

    SciTech Connect (OSTI)

    McManamay, Ryan A; Bevelhimer, Mark S

    2013-05-01

    Among the ecological science community, the consensus view is that the natural flow regime sustains the ecological integrity of river systems. This prevailing viewpoint by many environmental stakeholders has progressively led to increased pressure on hydropower dam owners to change plant operations to affect downstream river flows with the intention of providing better conditions for aquatic biological communities. Identifying the neccessary magnitude, frequency, duration, timing, or rate of change of stream flows to meet ecological needs in a hydropower context is challenging because the ecological responses to changes in flows may not be fully known, there are usually a multitude of competing users of flow, and implementing environmental flows usually comes at a price to energy production. Realistically, hydropower managers must develop a reduced set of goals that provide the most benefit to the identified ecological needs. As a part of the Department of Energy (DOE) Water Power Program, the Instream Flow Project (IFP) was carried out by Oak Ridge National Laboratory (ORNL), Pacific Northwest National Laboratory (PNNL), and Argon National Laboratory (ANL) as an attempt to develop tools aimed at defining environmental flow needs for hydropower operations. The application of these tools ranges from national to site-specific scales; thus, the utility of each tool will depend on various phases of the environmental flow process. Given the complexity and sheer volume of applications used to determine environmentally acceptable flows for hydropower, a framework is needed to organize efforts into a staged process dependent upon spatial, temporal, and functional attributes. By far, the predominant domain for determining environmental flows related to hydropower is within the Federal Energy Regulatory Commission (FERC) relicensing process. This process can take multiple years and can be very expensive depending on the scale of each hydropower project. The utility of such a framework is that it can expedite the environmental flow process by 1) organizing data and applications to identify predictable relationships between flows and ecology, and 2) suggesting when and where tools should be used in the environmental flow process. In addition to regulatory procedures, a framework should also provide the coordination for a comprehensive research agenda to guide the science of environmental flows. This research program has further reaching benefits than just environmental flow determination by providing modeling applications, data, and geospatial layers to inform potential hydropower development. We address several objectives within this document that highlight the limitations of existing environmental flow paradigms and their applications to hydropower while presenting a new framework catered towards hydropower needs. Herein, we address the following objectives: 1) Provide a brief overview of the Natural Flow Regime paradigm and existing environmental flow frameworks that have been used to determine ecologically sensitive stream flows for hydropower operations. 2) Describe a new conceptual framework to aid in determining flows needed to meet ecological objectives with regard to hydropower operations. The framework is centralized around determining predictable relationships between flow and ecological responses. 3) Provide evidence of how efforts from ORNL, PNNL, and ANL have filled some of the gaps in this broader framework, and suggest how the framework can be used to set the stage for a research agenda for environmental flow.

  10. Organization Chart | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Organization Chart Organization Chart Organization Chart Printable PDF Mission Leadership

  11. Metal halogen electrochemical cell

    SciTech Connect (OSTI)

    Walsh, F.M.

    1986-06-03

    An electrochemical cell is described having a metal anode selected from the group consisting of zinc and cadmium; a bromine cathode; and, an aqueous electrolyte containing a metal bromide, the metal having the same metal as the metal of the anode, the improvement comprising: a bromine complexing agent in the aqueous metal bromide electrolyte consisting solely of a tetraorgano substituted ammonium salt, which salt is soluble of water and forms and substantially water immiscible liquid bromine complex at temperatures in the range of about 10/sup 0/C. to about 60/sup 0/C. and wherein the tetraorgano substituted ammonium salt is selected from asymmetric quaternary ammonium compounds.

  12. Alkali metal nitrate purification

    DOE Patents [OSTI]

    Fiorucci, Louis C. (Hamden, CT); Morgan, Michael J. (Guilford, CT)

    1986-02-04

    A process is disclosed for removing contaminants from impure alkali metal nitrates containing them. The process comprises heating the impure alkali metal nitrates in solution form or molten form at a temperature and for a time sufficient to effect precipitation of solid impurities and separating the solid impurities from the resulting purified alkali metal nitrates. The resulting purified alkali metal nitrates in solution form may be heated to evaporate water therefrom to produce purified molten alkali metal nitrates suitable for use as a heat transfer medium. If desired, the purified molten form may be granulated and cooled to form discrete solid particles of purified alkali metal nitrates.

  13. Method and reaction pathway for selectively oxidizing organic compounds

    DOE Patents [OSTI]

    Camaioni, Donald M. (Richland, WA); Lilga, Michael A. (Richland, WA)

    1998-01-01

    A method of selectively oxidizing an organic compound in a single vessel comprises: a) combining an organic compound, an acid solution in which the organic compound is soluble, a compound containing two oxygen atoms bonded to one another, and a metal ion reducing agent capable of reducing one of such oxygen atoms, and thereby forming a mixture; b) reducing the compound containing the two oxygen atoms by reducing one of such oxygen atoms with the metal ion reducing agent to, 1) oxidize the metal ion reducing agent to a higher valence state, and 2) produce an oxygen containing intermediate capable of oxidizing the organic compound; c) reacting the oxygen containing intermediate with the organic compound to oxidize the organic compound into an oxidized organic intermediate, the oxidized organic intermediate having an oxidized carbon atom; d) reacting the oxidized organic intermediate with the acid counter ion and higher valence state metal ion to bond the acid counter ion to the oxidized carbon atom and thereby produce a quantity of an ester incorporating the organic intermediate and acid counter ion; and e) reacting the oxidized organic intermediate with the higher valence state metal ion and water to produce a quantity of alcohol which is less than the quantity of ester, the acid counter ion incorporated in the ester rendering the carbon atom bonded to the counter ion less reactive with the oxygen containing intermediate in the mixture than is the alcohol with the oxygen containing intermediate.

  14. Method of depositing buffer layers on biaxially textured metal...

    Office of Scientific and Technical Information (OSTI)

    eu; gd; tb; tm; resup1subx; resup2sub1-xsub2; osub3; buffer; layer; deposited; sol-gel; metal-organic; decomposition; laminate; article; layer; ybco; resup1subx; ...

  15. Trace metal levels and partitioning in Wisconsin rivers: Results of background trace metals study

    SciTech Connect (OSTI)

    Shafer, M.M.; Overdier, J.T.; Armstrong, D.E.; Hurley, J.P.; Webb, D.A.

    1994-12-31

    Levels of total and filtrable Ag, Al, Cd, Cu, Pb, and Zn in 41 Wisconsin rivers draining watersheds of distinct homogeneous characteristics (land use/cover, soil type, surficial geology) were quantified. Levels, fluxes, and yields of trace metals are interpreted in terms of principal geochemical controls. The study samples were also used to evaluate the capability of modern ICP-MS techniques for ``background`` level quantification of metals. Order-of-magnitude variations in levels of a given metal between sites was measured. This large natural variance reflects influences of soil type, dissolved organic matter (DOC), ionic strength, and suspended particulate matter (SPM) on metal levels. Significant positive correlations between DOC levels and filtrable metal concentrations were observed, demonstrating the important role that DOC plays in metal speciation and behavior. Systematic, chemically consistent, differences in behavior between the metals is evident with partition coefficients (K,) and fraction in particulate forms ranking in the order: Al > Pb > Zn > Cr >Cd > Cu. Total metal yields correlate well with SPM yields, especially for highly partitioned elements, whereas filtrable metal yields reflect the interplay of partitioning and water yield. The State of Wisconsin will use these data in a re-evaluation of regulatory limits and in the development of water effects ratio criteria.

  16. Method for extracting copper, silver and related metals

    DOE Patents [OSTI]

    Moyer, B.A.; McDowell, W.J.

    1987-10-23

    A process for selectively extracting precious metals such as silver and gold concurrent with copper extraction from aqueous solutions containing the same. The process utilizes tetrathiamacrocycles and high molecular weight organic acids that exhibit a synergistic relationship when complexing with certain metal ions thereby removing them from ore leach solutions.

  17. Method for extracting copper, silver and related metals

    DOE Patents [OSTI]

    Moyer, Bruce A.; McDowell, W. J.

    1990-01-01

    A process for selectively extracting precious metals such as silver and gold concurrent with copper extraction from aqueous solutions containing the same. The process utilizes tetrathiamacrocycles and high molecular weight organic acids that exhibit a synergistic relationship when complexing with certain metal ions thereby removing them from ore leach solutions.

  18. Metal to semiconductor transition in metallic transition metal dichalcogenides

    SciTech Connect (OSTI)

    Li, Yan; Kang, Jun; Li, Jingbo; Tongay, Sefaattin; Wu, Junqiao; Yue, Qu

    2013-11-07

    We report on tuning the electronic and magnetic properties of metallic transition metal dichalcogenides (mTMDCs) by 2D to 1D size confinement. The stability of the mTMDC monolayers and nanoribbons is demonstrated by the larger binding energy compared to the experimentally available semiconducting TMDCs. The 2D MX{sub 2} (M?=?Nb, Ta; X?=?S, Se) monolayers are non-ferromagnetic metals and mechanically softer compared to their semiconducting TMDCs counterparts. Interestingly, mTMDCs undergo metal-to-semiconductor transition when the ribbon width approaches to ?13?Ć and ?7?Ć for zigzag and armchair edge terminations, respectively; then these ribbons convert back to metal when the ribbon widths further decrease. Zigzag terminated nanoribbons are ferromagnetic semiconductors, and their magnetic properties can also be tuned by hydrogen edge passivation, whereas the armchair nanoribbons are non-ferromagnetic semiconductors. Our results display that the mTMDCs offer a broad range of physical properties spanning from metallic to semiconducting and non-ferromagnetic to ferromagnetic that is ideal for applications where stable narrow bandgap semiconductors with different magnetic properties are desired.

  19. Metal phthalocyanine catalysts

    DOE Patents [OSTI]

    Ellis, P.E. Jr.; Lyons, J.E.

    1994-10-11

    A new composition of matter is described which is an alkali metal or ammonium or tetraalkylammonium diazidoperfluorophthalocyanatoferrate. Other embodiments of the invention comprise compositions wherein the metal of the coordination complex is cobalt, manganese and chromium.

  20. Metal phthalocyanine catalysts

    DOE Patents [OSTI]

    Ellis, Jr., Paul E.; Lyons, James E.

    1994-01-01

    As a new composition of matter, alkali metal or ammonium or tetraalkylammonium diazidoperfluorophthalocyanatoferrate. Other embodiments of the invention comprise compositions wherein the metal of the coordination complex is cobalt, manganese and chromium.

  1. Nitrided Metallic Bipolar Plates

    SciTech Connect (OSTI)

    Brady, Michael P; Toops, Todd J; Tortorelli, Peter F; More, Karren Leslie; Meyer III, Harry M; Pihl, Josh A; Wang, Heli; Turner, John; Garzon, Fernando; Rockward, Tommy; Gervasio, Don; Rakowski, Jim; EstevezGenCell, Francisco

    2010-01-01

    Effort devoted to scale up and demonstration of thin stamped metallic bipolar plates. Overall goal is to demonstrate potential for metallic bipolar plates to meet 5000 h automotive durability goal at a cost of less than $5/kW.

  2. Organic solvent topical report

    SciTech Connect (OSTI)

    COWLEY, W.L.

    1999-05-13

    This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an organic solvent fire is within risk evaluation guidelines. This report updates information contained in Analysis of Consequences of Postulated Solvent Fires in Hanford Site Waste Tanks. WHC-SD-WM-CN-032. Rev. 0A (Cowley et al. 1996). However, this document will not replace Cowley et al (1996) as the primary reference for the Basis for Interim Operation (BIO) until the recently submitted BIO amendment (Hanson 1999) is approved by the US Department of Energy. This conclusion depends on the use of controls for preventing vehicle fuel fires and for limiting the use of flame cutting in areas where hot metal can fall on the waste surface.The required controls are given in the Tank Waste Remediation System Technical Safety Requirements (Noorani 1997b). This is a significant change from the conclusions presented in Revision 0 of this report. Revision 0 of this calcnote concluded that some organic solvent fire scenarios exceeded risk evaluation guidelines, even with controls imposed.

  3. Composite metal foil and ceramic fabric materials

    DOE Patents [OSTI]

    Webb, B.J.; Antoniak, Z.I.; Prater, J.T.; DeSteese, J.G.

    1992-03-24

    The invention comprises new materials useful in a wide variety of terrestrial and space applications. In one aspect, the invention comprises a flexible cloth-like material comprising a layer of flexible woven ceramic fabric bonded with a layer of metallic foil. In another aspect, the invention includes a flexible fluid impermeable barrier comprising a flexible woven ceramic fabric layer having metal wire woven therein. A metallic foil layer is incontinuously welded to the woven metal wire. In yet another aspect, the invention includes a material comprising a layer of flexible woven ceramic fabric bonded with a layer of an organic polymer. In still another aspect, the invention includes a rigid fabric structure comprising a flexible woven ceramic fabric and a resinous support material which has been hardened as the direct result of exposure to ultraviolet light. Inventive methods for producing such material are also disclosed. 11 figs.

  4. Composite metal foil and ceramic fabric materials

    DOE Patents [OSTI]

    Webb, Brent J. (Richland, WA); Antoniak, Zen I. (Richland, WA); Prater, John T. (Chapel Hill, NC); DeSteese, John G. (Kennewick, WA)

    1992-01-01

    The invention comprises new materials useful in a wide variety of terrestrial and space applications. In one aspect, the invention comprises a flexible cloth-like material comprising a layer of flexible woven ceramic fabric bonded with a layer of metallic foil. In another aspect, the invention includes a flexible fluid impermeable barrier comprising a flexible woven ceramic fabric layer having metal wire woven therein. A metallic foil layer is incontinuously welded to the woven metal wire. In yet another aspect, the invention includes a material comprising a layer of flexible woven ceramic fabric bonded with a layer of an organic polymer. In still another aspect, the invention includes a rigid fabric structure comprising a flexible woven ceramic fabric and a resinous support material which has been hardened as the direct result of exposure to ultraviolet light. Inventive methods for producing such material are also disclosed.

  5. Durable metallized polymer mirror

    DOE Patents [OSTI]

    Schissel, Paul O. (Golden, CO); Kennedy, Cheryl E. (Lafayette, CO); Jorgensen, Gary J. (Pine, CO); Shinton, Yvonne D. (Northglenn, CO); Goggin, Rita M. (Englewood, CO)

    1994-01-01

    A metallized polymer mirror construction having improved durability against delamination and tunneling, comprising: an outer layer of polymeric material; a metal oxide layer underlying the outer layer of polymeric material; a silver reflective layer underneath the metal oxide layer; and a layer of adhesive attaching the silver layer to a substrate.

  6. Durable metallized polymer mirror

    DOE Patents [OSTI]

    Schissel, P.O.; Kennedy, C.E.; Jorgensen, G.J.; Shinton, Y.D.; Goggin, R.M.

    1994-11-01

    A metallized polymer mirror construction is disclosed having improved durability against delamination and tunneling, comprising: an outer layer of polymeric material; a metal oxide layer underlying the outer layer of polymeric material; a silver reflective layer underneath the metal oxide layer; and a layer of adhesive attaching the silver layer to a substrate. 6 figs.

  7. Stabilizing metal components in electrodes of electrochemical cells

    DOE Patents [OSTI]

    Spengler, Charles J. (Murrysville, PA); Ruka, Roswell J. (Churchill Borough, PA)

    1989-01-01

    Disclosed is a method of reducing the removal or transfer into a gas phase of a current carrying metal in an apparatus, such as an electrochemical cell 2 having a porous fuel electrode 6 containing metal particles 11, where the metal is subject to removal or transfer into a gaseous phase, the method characterized in that (1) a metal organic compound that decomposes to form an electronically conducting oxide coating when heated is applied to the metal and porous electrode, and (2) the compound on the metal is then heated to a temperature sufficient to decompose the compound into an oxide coating 13 by increasing the temperature at a rate that is longer than 1 hour between room temperature and 600.degree. C., resulting in at least one continuous layer 13, 14 of the oxide coating on the metal.

  8. ITP Metal Casting: Implementation of Metal Casting Best Practices |

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Department of Energy Implementation of Metal Casting Best Practices ITP Metal Casting: Implementation of Metal Casting Best Practices PDF icon implementation_final.pdf More Documents & Publications ITP Metal Casting: Advanced Melting Technologies: Energy Saving Concepts and Opportunities for the Metal Casting Industry ITP Metal Casting: Energy Use in Selected Metalcasting Facilities - 2003 ITP Metal Casting: Energy and Environmental Profile of the U.S. Metal casting

  9. Enterprise Risk Management (ERM) Framework for Directives

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2012-09-30

    Explains the new ERM framework for developing, revising, and reviewing directives. This memo directs the Office of Management to institutionalize ERM into the directives process no later than September 30, 2012.

  10. Impact Evaluation Framework for Technology Deployment Programs 2007 |

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Department of Energy Framework for Technology Deployment Programs 2007 Impact Evaluation Framework for Technology Deployment Programs 2007 Impact Evaluation Framework for Technology Deployment Programs: An approach for quantifying retrospective energy savings, clean energy advances, and market effects. PDF icon Impact Evaluation Framework for Technology Deployment Programs More Documents & Publications Impact Evaluation Framework for Technology Deployment Programs: An Overview and

  11. Testing a Stakeholder Participation Framework for Fielding Bioremediation Technologies

    SciTech Connect (OSTI)

    Anex, Robert P.; Focht, Will

    2004-03-17

    This research is investigating stakeholder attitudes about the use of bioremediation technologies with the objective of reducing conflict among stakeholders. The research protocol includes four closely related components. First, we are testing a framework for stakeholder participation that prescribes appropriate stakeholder involvement strategies based on stakeholders trust of the other parties involved in technology deployment decision-making. Second, we are assessing conflict among stakeholders regarding the acceptability of in situ bioremediation as a means to reduce risks posed by radionuclides and metals in the environment. Third, we are assessing the role that awareness of risk exposure plays in the willingness of stakeholders to engage in problem-solving and making risk tradeoffs. Fourth, we are assessing the potential of using the results of these first three components to forge consensus among stakeholders regarding the use and oversight of bioremediation technologies and stakeholder involvement in the decision process. This poster presents preliminary results of a Q methodological survey of stakeholders who are familiar with radionuclide and heavy metal contamination and DOE efforts to remediate that contamination at Los Alamos, Oak Ridge and Hanford reservations. The Q study allows the research team to diagnose conflict among stakeholders and discover opportunities for consensus.

  12. Framework Topic Briefing: Direct Feed LAW

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    February 13, 2014 Framework Topic Briefing: Direct Feed LAW Next steps: Put Dick's handouts on SharePoint * Continue Framework topic briefing series Page 1 System Plan 7 Next steps: * Track & check in when draft ready... sometime mid 2014 Page 2 Path Forward Tank Waste Advice * Liz & Dirk ensure background flows appropriately * EI send to Board early next week. Conceptual consensus was reached today - sent via email only to give final opportunity for major objection Page 3 March * Glass

  13. Secure Policy-Based Configuration Framework (PBCONF)

    Energy Savers [EERE]

    Policy-Based Configuration Framework (PBCONF) Interoperable, open-source framework for secure remote configuration of modern and legacy devices Background Energy delivery devices are dispersed throughout the electric grid and are an integral part of real-time power transmission and distribution. As today's cyber threats continue to advance, ensuring the security and resiliency of these digital devices is critical to ensuring the continuous delivery of power to consumers. Incorrect or

  14. Status report on SHARP coupling framework.

    SciTech Connect (OSTI)

    Caceres, A.; Tautges, T. J.; Lottes, J.; Fischer, P.; Rabiti, C.; Smith, M. A.; Siegel, A.; Yang, W. S.; Palmiotti, G.

    2008-05-30

    This report presents the software engineering effort under way at ANL towards a comprehensive integrated computational framework (SHARP) for high fidelity simulations of sodium cooled fast reactors. The primary objective of this framework is to provide accurate and flexible analysis tools to nuclear reactor designers by simulating multiphysics phenomena happening in complex reactor geometries. Ideally, the coupling among different physics modules (such as neutronics, thermal-hydraulics, and structural mechanics) needs to be tight to preserve the accuracy achieved in each module. However, fast reactor cores in steady state mode represent a special case where weak coupling between neutronics and thermal-hydraulics is usually adequate. Our framework design allows for both options. Another requirement for SHARP framework has been to implement various coupling algorithms that are parallel and scalable to large scale since nuclear reactor core simulations are among the most memory and computationally intensive, requiring the use of leadership-class petascale platforms. This report details our progress toward achieving these goals. Specifically, we demonstrate coupling independently developed parallel codes in a manner that does not compromise performance or portability, while minimizing the impact on individual developers. This year, our focus has been on developing a lightweight and loosely coupled framework targeted at UNIC (our neutronics code) and Nek (our thermal hydraulics code). However, the framework design is not limited to just using these two codes.

  15. Extraction process for removing metallic impurities from alkalide metals

    DOE Patents [OSTI]

    Royer, L.T.

    1987-03-20

    A development is described for removing metallic impurities from alkali metals by employing an extraction process wherein the metallic impurities are extracted from a molten alkali metal into molten lithium metal due to the immiscibility of the alkali metals in lithium and the miscibility of the metallic contaminants or impurities in the lithium. The purified alkali metal may be readily separated from the contaminant-containing lithium metal by simple decanting due to the differences in densities and melting temperatures of the alkali metals as compared to lithium.

  16. Method for recovering metals from waste

    DOE Patents [OSTI]

    Wicks, George G.; Clark, David E.; Schulz, Rebecca L.

    2000-01-01

    A method for recovering metals from metals-containing wastes, and vitrifying the remainder of the wastes for disposal. Metals-containing wastes such as circuit boards, cathode ray tubes, vacuum tubes, transistors and so forth, are broken up and placed in a suitable container. The container is heated by microwaves to a first temperature in the range of approximately 300-800.degree. C. to combust organic materials in the waste, then heated further to a second temperature in the range of approximately 1,000-1,550.degree. C. at which temperature glass formers present in the waste will cause it to melt and vitrify. Low-melting-point metals such as tin and aluminum can be recovered after organics combustion is substantially complete. Metals with higher melting points, such as gold, silver and copper, can be recovered from the solidified product or separated from the waste at their respective melting points. Network former-containing materials can be added at the start of the process to assist vitrification.

  17. Method for recovering metals from waste

    DOE Patents [OSTI]

    Wicks, George G.; Clark, David E.; Schulz, Rebecca L.

    1998-01-01

    A method for recovering metals from metals-containing wastes, and vitrifying the remainder of the wastes for disposal. Metals-containing wastes such as circuit boards, cathode ray tubes, vacuum tubes, transistors and so forth, are broken up and placed in a suitable container. The container is heated by microwaves to a first temperature in the range of approximately 300.degree.-800.degree. C. to combust organic materials in the waste, then heated further to a second temperature in the range of approximately 1,000.degree.-1,550.degree. C. at which temperature glass formers present in the waste will cause it to melt and vitrify. Low-melting-point metals such as tin and aluminum can be recovered after organics combustion is substantially complete. Metals with higher melting points, such as gold, silver and copper, can be recovered from the solidified product or separated from the waste at their respective melting points. Network former-containing materials can be added at the start of the process to assist vitrification.

  18. Method for recovering metals from waste

    DOE Patents [OSTI]

    Wicks, G.G.; Clark, D.E.; Schulz, R.L.

    1998-12-01

    A method is described for recovering metals from metals-containing wastes, and vitrifying the remainder of the wastes for disposal. Metals-containing wastes such as circuit boards, cathode ray tubes, vacuum tubes, transistors and so forth, are broken up and placed in a suitable container. The container is heated by microwaves to a first temperature in the range of approximately 300--800 C to combust organic materials in the waste, then heated further to a second temperature in the range of approximately 1,000--1,550 C at which temperature glass formers present in the waste will cause it to melt and vitrify. Low-melting-point metals such as tin and aluminum can be recovered after organics combustion is substantially complete. Metals with higher melting points, such as gold, silver and copper, can be recovered from the solidified product or separated from the waste at their respective melting points. Network former-containing materials can be added at the start of the process to assist vitrification. 2 figs.

  19. Upgrading of petroleum oil feedstocks using alkali metals and hydrocarbons

    DOE Patents [OSTI]

    Gordon, John Howard

    2014-09-09

    A method of upgrading an oil feedstock by removing heteroatoms and/or one or more heavy metals from the oil feedstock composition. This method reacts the oil feedstock with an alkali metal and an upgradant hydrocarbon. The alkali metal reacts with a portion of the heteroatoms and/or one or more heavy metals to form an inorganic phase separable from the organic oil feedstock material. The upgradant hydrocarbon bonds to the oil feedstock material and increases the number of carbon atoms in the product. This increase in the number of carbon atoms of the product increases the energy value of the resulting oil feedstock.

  20. Transferred metal electrode films for large-area electronic devices

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Transferred metal electrode films for large-area electronic devices Citation Details In-Document Search Title: Transferred metal electrode films for large-area electronic devices The evaporation of metal-film gate electrodes for top-gate organic field-effect transistors (OFETs) limits the minimum thickness of the polymer gate dielectric to typically more than 300 nm due to deep hot metal atom penetration and damage of the dielectric. We show here that the

  1. t matrix of metallic wire structures

    SciTech Connect (OSTI)

    Zhan, T. R. Chui, S. T.

    2014-04-14

    To study the electromagnetic resonance and scattering properties of complex structures of which metallic wire structures are constituents within multiple scattering theory, the t matrix of individual structures is needed. We have recently developed a rigorous and numerically efficient equivalent circuit theory in which retardation effects are taken into account for metallic wire structures. Here, we show how the t matrix can be calculated analytically within this theory. We illustrate our method with the example of split ring resonators. The density of states and cross sections for scattering and absorption are calculated, which are shown to be remarkably enhanced at resonant frequencies. The t matrix serves as the basic building block to evaluate the interaction of wire structures within the framework of multiple scattering theory. This will open the door to efficient design and optimization of assembly of wire structures.

  2. Intermediate connector for stacked organic light emitting devices

    DOE Patents [OSTI]

    D'Andrade, Brian

    2013-02-12

    A device is provided, having an anode, a cathode, and an intermediate connector disposed between the anode and the cathode. A first organic layer including an emissive sublayer is disposed between the anode and the intermediate connector, and a second including an emissive sublayer is disposed between the intermediate connector and the cathode. The intermediate connector includes a first metal having a work function lower than 4.0 eV and a second metal having a work function lower than 5.0 eV. The work function of the first metal is at least 0.5 eV less than the work function of the second metal. The first metal is in contact with a sublayer of the second organic layer that includes a material well adapted to receive holes from a low work function metal.

  3. Organics Verification Study for Sinclair and Dyes Inlets, Washington

    SciTech Connect (OSTI)

    Kohn, Nancy P.; Brandenberger, Jill M.; Niewolny, Laurie A.; Johnston, Robert K.

    2006-09-28

    Sinclair and Dyes Inlets near Bremerton, Washington, are on the State of Washington 1998 303(d) list of impaired waters because of fecal coliform contamination in marine water, metals in sediment and fish tissue, and organics in sediment and fish tissue. Because significant cleanup and source control activities have been conducted in the inlets since the data supporting the 1998 303(d) listings were collected, two verification studies were performed to address the 303(d) segments that were listed for metal and organic contaminants in marine sediment. The Metals Verification Study (MVS) was conducted in 2003; the final report, Metals Verification Study for Sinclair and Dyes Inlets, Washington, was published in March 2004 (Kohn et al. 2004). This report describes the Organics Verification Study that was conducted in 2005. The study approach was similar to the MVS in that many surface sediment samples were screened for the major classes of organic contaminants, and then the screening results and other available data were used to select a subset of samples for quantitative chemical analysis. Because the MVS was designed to obtain representative data on concentrations of contaminants in surface sediment throughout Sinclair Inlet, Dyes Inlet, Port Orchard Passage, and Rich Passage, aliquots of the 160 MVS sediment samples were used in the analysis for the Organics Verification Study. However, unlike metals screening methods, organics screening methods are not specific to individual organic compounds, and are not available for some target organics. Therefore, only the quantitative analytical results were used in the organics verification evaluation. The results of the Organics Verification Study showed that sediment quality outside of Sinclair Inlet is unlikely to be impaired because of organic contaminants. Similar to the results for metals, in Sinclair Inlet, the distribution of residual organic contaminants is generally limited to nearshore areas already within the actively managed Puget Sound Naval Shipyard and Intermediate Maintenance Facility Superfund Site, where further source-control actions and monitoring are under way.

  4. Metal atom oxidation laser

    DOE Patents [OSTI]

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides. (auth)

  5. Metal atom oxidation laser

    DOE Patents [OSTI]

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides.

  6. Metal atomization spray nozzle

    DOE Patents [OSTI]

    Huxford, Theodore J. (Harriman, TN)

    1993-01-01

    A spray nozzle for a magnetohydrodynamic atomization apparatus has a feed passage for molten metal and a pair of spray electrodes mounted in the feed passage. The electrodes, diverging surfaces which define a nozzle throat and diverge at an acute angle from the throat. Current passes through molten metal when fed through the throat which creates the Lorentz force necessary to provide atomization of the molten metal.

  7. Metal atomization spray nozzle

    DOE Patents [OSTI]

    Huxford, T.J.

    1993-11-16

    A spray nozzle for a magnetohydrodynamic atomization apparatus has a feed passage for molten metal and a pair of spray electrodes mounted in the feed passage. The electrodes, diverging surfaces which define a nozzle throat and diverge at an acute angle from the throat. Current passes through molten metal when fed through the throat which creates the Lorentz force necessary to provide atomization of the molten metal. 6 figures.

  8. Supported metal alloy catalysts

    DOE Patents [OSTI]

    Barrera, Joseph; Smith, David C.

    2000-01-01

    A process of preparing a Group IV, V, or VI metal carbonitride including reacting a Group IV, V, or VI metal amide complex with ammonia to obtain an intermediate product; and, heating the intermediate product to temperatures and for times sufficient to form a Group IV, V, or VI metal carbonitride is provided together with the product of the process and a process of reforming an n-alkane by use of the product.

  9. Conceptual Framework for Developing Resilience Metrics for the...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Conceptual Framework for Developing Resilience Metrics for the Electricity, Oil, and Gas Sectors in the United States Conceptual Framework for Developing Resilience Metrics for the ...

  10. Sample Business Plan Framework 5 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    5 Sample Business Plan Framework 5 U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 5: A program that establishes itself as a ...

  11. An Investment Framework for Clean Energy and Development | Open...

    Open Energy Info (EERE)

    Investment Framework for Clean Energy and Development Jump to: navigation, search Tool Summary LAUNCH TOOL Name: An Investment Framework for Clean Energy and Development Agency...

  12. EV Everywhere Consumer/Charging Workshop: Target-Setting Framework...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ConsumerCharging Workshop: Target-Setting Framework and Consumer Behavior EV Everywhere ConsumerCharging Workshop: Target-Setting Framework and Consumer Behavior Presentation ...

  13. EV Everywhere Battery Workshop: Preliminary Target-Setting Framework...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Workshop: Preliminary Target-Setting Framework EV Everywhere Battery Workshop: Preliminary Target-Setting Framework Presentation given at the EV Everywhere Grand Challenge: Battery...

  14. Ghana-Support for Future National Climate Change Policy Framework...

    Open Energy Info (EERE)

    Support for Future National Climate Change Policy Framework (Redirected from CDKN-Ghana-Support for Future National Climate Change Policy Framework) Jump to: navigation, search...

  15. Hanford Tank Waste Retrieval, Treatment, and Disposition Framework...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Hanford Tank Waste Retrieval, Treatment, and Disposition Framework Hanford Tank Waste Retrieval, Treatment, and Disposition Framework Forty years of plutonium production at the...

  16. ACCOLADES: A Scalable Workflow Framework for Large-Scale Simulation...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ACCOLADES: A Scalable Workflow Framework for Large-Scale Simulation and Analyses of Automotive Engines Title ACCOLADES: A Scalable Workflow Framework for Large-Scale Simulation and...

  17. Probing metal solidification nondestructively

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    provide the insight needed to control the microstructure of metals and lead to advanced manufacturing processes to produce materials with desired properties. Los Alamos...

  18. Trending: Metal Oxo Bonds

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    in both in technological and biological processes that are often governed by careful control over the physical and chemical properties of metal-oxygen bonds. For example,...

  19. Nitrided Metallic Bipolar Plates

    Broader source: Energy.gov [DOE]

    This presentation, which focuses on nitrided metallic bipolar plates, was given by M. P. Brady of ORNL at a February 2007 meeting on new fuel cell projects.

  20. Reaction-Forming Method for Producing Near Net-Shape Refractory Metal Carbides

    DOE Patents [OSTI]

    Palmisiano, Marc N.; Jakubenas, Kevin J.; Baranwal, Rita

    2004-07-20

    A method for reaction forming refractory metal carbides. The method involves the fabrication of a glassy carbon preform by casting an organic, resin-based liquid mixture into a mold and subsequently heat treating it in two steps, which cures and pyrolizes the resin resulting in a porous carbon preform. By varying the amounts of the constituents in the organic, resin-based liquid mixture, control over the density of the carbon preform is obtained. Control of the density and microstructure of the carbon preform allows for determination of the microstructure and properties of the refractory metal carbide material produced. The glassy carbon preform is placed on a bed of refractory metal or refractory metal--silicon alloy. The pieces are heated above the melting point of the metal or alloy. The molten metal wicks inside the porous carbon preform and reacts, forming the refractory metal carbide or refractory metal carbide plus a minor secondary phase.

  1. Investigation of biologically-designed metal-specific chelators for potential metal recovery and waste remediation applications.

    SciTech Connect (OSTI)

    Criscenti, Louise Jacqueline; Ockwig, Nathan W.

    2009-01-01

    Bacteria, algae and plants produce metal-specific chelators to capture required nutrient or toxic trace metals. Biological systems are thought to be very efficient, honed by evolutionary forces over time. Understanding the approaches used by living organisms to select for specific metals in the environment may lead to design of cheaper and more effective approaches for metal recovery and contaminant-metal remediation. In this study, the binding of a common siderophore, desferrioxamine B (DFO-B), to three aqueous metal cations, Fe(II), Fe(III), and UO{sub 2}(VI) was investigated using classical molecular dynamics. DFO-B has three acetohydroxamate groups and a terminal amine group that all deprotonate with increasing pH. For all three metals, complexes with DFO-B (-2) are the most stable and favored under alkaline conditions. Under more acidic conditions, the metal-DFO complexes involve chelation with both acetohydroxamate and acetylamine groups. The approach taken here allows for detailed investigation of metal binding to biologically-designed organic ligands.

  2. Method and apparatus for the production of metal oxide powder

    DOE Patents [OSTI]

    Harris, M.T.; Scott, T.C.; Byers, C.H.

    1992-06-16

    The present invention provides a method for preparing metal oxide powder. A first solution, which is substantially organic, is prepared. A second solution, which is an aqueous solution substantially immiscible in the first solution, is prepared and delivered as drops to the first solution. The drops of the second solution are atomized by a pulsed electric field forming micro-drops of the second solution. Reagents in the first solution diffuse into and react with reactants in the micro-drops of the second solution forming metal hydroxide or oxalate particles. The metal hydroxide or metal oxalate particles are then recovered and dried to produce the metal oxide powder. An apparatus for preparing a metal oxide powder is also disclosed. 2 figs.

  3. Method and apparatus for the production of metal oxide powder

    DOE Patents [OSTI]

    Harris, Michael T. (Knoxville, TN); Scott, Timothy C. (Knoxville, TN); Byers, Charles H. (Oak Ridge, TN)

    1992-01-01

    The present invention provides a method for preparing metal oxide powder. A first solution, which is substantially organic, is prepared. A second solution, which is an aqueous solution substantially immiscible in the first solution, is prepared and delivered as drops to the first solution. The drops of the second solution are atomized by a pulsed electric field forming micro-drops of the second solution. Reagents in the first solution diffuse into and react with reactants in the micro-drops of the second solution forming metal hydroxide or oxalate particles. The metal hydroxide or metal oxalate particles are then recovered and dried to produce the metal oxide powder. An apparatus for preparing a metal oxide powder is also disclosed.

  4. Method and apparatus for the production of metal oxide powder

    DOE Patents [OSTI]

    Harris, Michael T. (Knoxville, TN); Scott, Timothy C. (Knoxville, TN); Byers, Charles H. (Oak Ridge, TN)

    1993-01-01

    The present invention provides a method for preparing metal oxide powder. A first solution, which is substantially organic, is prepared. A second solution, which is an aqueous solution substantially immiscible in the first solution, is prepared and delivered as drops to the first solution. The drops of the second solution are atomized by a pulsed electric field forming micro-drops of the second solution. Reagents in the first solution diffuse into and react with reactants in the micro-drops of the second solution forming metal hydroxide or oxalate particles. The metal hydroxide or metal oxalate particles are then recovered and dried to produce the metal oxide powder. An apparatus for preparing a metal oxide powder is also disclosed.

  5. Silicon metal-semiconductor-metal photodetector

    DOE Patents [OSTI]

    Brueck, Steven R. J. (Albuquerque, NM); Myers, David R. (Albuquerque, NM); Sharma, Ashwani K. (Albuquerque, NM)

    1997-01-01

    Silicon MSM photodiodes sensitive to radiation in the visible to near infrared spectral range are produced by altering the absorption characteristics of crystalline Si by ion implantation. The implantation produces a defected region below the surface of the silicon with the highest concentration of defects at its base which acts to reduce the contribution of charge carriers formed below the defected layer. The charge carriers generated by the radiation in the upper regions of the defected layer are very quickly collected between biased Schottky barrier electrodes which form a metal-semiconductor-metal structure for the photodiode.

  6. Silicon metal-semiconductor-metal photodetector

    DOE Patents [OSTI]

    Brueck, Steven R. J. (Albuquerque, NM); Myers, David R. (Albuquerque, NM); Sharma, Ashwani K. (Albuquerque, NM)

    1995-01-01

    Silicon MSM photodiodes sensitive to radiation in the visible to near infrared spectral range are produced by altering the absorption characteristics of crystalline Si by ion implantation. The implantation produces a defected region below the surface of the silicon with the highest concentration of defects at its base which acts to reduce the contribution of charge carriers formed below the defected layer. The charge carriers generated by the radiation in the upper regions of the defected layer are very quickly collected between biased Schottky barrier electrodes which form a metal-semiconductor-metal structure for the photodiode.

  7. Energy Sector Cybersecurity Framework Implementation Guidance

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... with the organization's business and critical ... considerations, organizational and critical ... of resources, and other internal and external factors. ...

  8. Multichannel framework for singular quantum mechanics

    SciTech Connect (OSTI)

    Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner; García Canal, Carlos A.; Ordóńez, Carlos R.

    2014-01-15

    A multichannel S-matrix framework for singular quantum mechanics (SQM) subsumes the renormalization and self-adjoint extension methods and resolves its boundary-condition ambiguities. In addition to the standard channel accessible to a distant (“asymptotic”) observer, one supplementary channel opens up at each coordinate singularity, where local outgoing and ingoing singularity waves coexist. The channels are linked by a fully unitary S-matrix, which governs all possible scenarios, including cases with an apparent nonunitary behavior as viewed from asymptotic distances. -- Highlights: •A multichannel framework is proposed for singular quantum mechanics and analogues. •The framework unifies several established approaches for singular potentials. •Singular points are treated as new scattering channels. •Nonunitary asymptotic behavior is subsumed in a unitary multichannel S-matrix. •Conformal quantum mechanics and the inverse quartic potential are highlighted.

  9. Knowledge Encapsulation Framework for Collaborative Social Modeling

    SciTech Connect (OSTI)

    Cowell, Andrew J.; Gregory, Michelle L.; Marshall, Eric J.; McGrath, Liam R.

    2009-03-24

    This paper describes the Knowledge Encapsulation Framework (KEF), a suite of tools to enable knowledge inputs (relevant, domain-specific facts) to modeling and simulation projects, as well as other domains that require effective collaborative workspaces for knowledge-based task. This framework can be used to capture evidence (e.g., trusted material such as journal articles and government reports), discover new evidence (covering both trusted and social media), enable discussions surrounding domain-specific topics and provide automatically generated semantic annotations for improved corpus investigation. The current KEF implementation is presented within a wiki environment, providing a simple but powerful collaborative space for team members to review, annotate, discuss and align evidence with their modeling frameworks. The novelty in this approach lies in the combination of automatically tagged and user-vetted resources, which increases user trust in the environment, leading to ease of adoption for the collaborative environment.

  10. Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Vasseur, Guillaume; Fagot-Revurat, Yannick; Sicot, Muriel; Kierren, Bertrand; Moreau, Luc; Malterre, Daniel; Cardenas, Luis; Galeotti, Gianluca; Lipton-Duffin, Josh; Rosei, Frederico; et al

    2016-01-04

    We study the electronic structure of an ordered array of poly(para-phenylene) chains produced by surface-catalyzed dehalogenative polymerization of 1,4-dibromobenzene on copper (110). The quantization of unoccupied molecular states is measured as a function of oligomer length by scanning tunnelling spectroscopy, with Fermi level crossings observed for chains longer than ten phenyl rings. Angle-resolved photoelectron spectroscopy reveals a quasi-one-dimensional valence band as well as a direct gap of 1.15 eV, as the conduction band is partially filled through adsorption on the surface. Tight-binding modelling and ab initio density functional theory calculations lead to a full description of the organic band-structure, includingmore » the k-dispersion, the gap size and electron charge transfer mechanisms, highlighting a strong substrate-molecule interaction that drives the system into a metallic behaviour. In summary, we have fully characterized the band structure of a carbon-based conducting wire. This model system may be considered as a fingerprint of -conjugation of surface organic frameworks.« less

  11. PRODUCTION OF PLUTONIUM METAL

    DOE Patents [OSTI]

    Lyon, W.L.; Moore, R.H.

    1961-01-17

    A process is given for producing plutonium metal by the reduction of plutonium chloride, dissolved in alkali metal chloride plus or minus aluminum chloride, with magnesium or a magnesium-aluminum alloy at between 700 and 800 deg C and separating the plutonium or plutonium-aluminum alloy formed from the salt.

  12. U.S. Nuclear Regulatory Commission Extremely Low Probability of Rupture pilot study : xLPR framework model user's guide.

    SciTech Connect (OSTI)

    Kalinich, Donald A.; Sallaberry, Cedric M.; Mattie, Patrick D.

    2010-12-01

    For the U.S. Nuclear Regulatory Commission (NRC) Extremely Low Probability of Rupture (xLPR) pilot study, Sandia National Laboratories (SNL) was tasked to develop and evaluate a probabilistic framework using a commercial software package for Version 1.0 of the xLPR Code. Version 1.0 of the xLPR code is focused assessing the probability of rupture due to primary water stress corrosion cracking in dissimilar metal welds in pressurizer surge nozzles. Future versions of this framework will expand the capabilities to other cracking mechanisms, and other piping systems for both pressurized water reactors and boiling water reactors. The goal of the pilot study project is to plan the xLPR framework transition from Version 1.0 to Version 2.0; hence the initial Version 1.0 framework and code development will be used to define the requirements for Version 2.0. The software documented in this report has been developed and tested solely for this purpose. This framework and demonstration problem will be used to evaluate the commercial software's capabilities and applicability for use in creating the final version of the xLPR framework. This report details the design, system requirements, and the steps necessary to use the commercial-code based xLPR framework developed by SNL.

  13. Production of magnesium metal

    DOE Patents [OSTI]

    Blencoe, James G. (Harriman, TN) [Harriman, TN; Anovitz, Lawrence M. (Knoxville, TN) [Knoxville, TN; Palmer, Donald A. (Oliver Springs, TN) [Oliver Springs, TN; Beard, James S. (Martinsville, VA) [Martinsville, VA

    2010-02-23

    A process of producing magnesium metal includes providing magnesium carbonate, and reacting the magnesium carbonate to produce a magnesium-containing compound and carbon dioxide. The magnesium-containing compound is reacted to produce magnesium metal. The carbon dioxide is used as a reactant in a second process. In another embodiment of the process, a magnesium silicate is reacted with a caustic material to produce magnesium hydroxide. The magnesium hydroxide is reacted with a source of carbon dioxide to produce magnesium carbonate. The magnesium carbonate is reacted to produce a magnesium-containing compound and carbon dioxide. The magnesium-containing compound is reacted to produce magnesium metal. The invention further relates to a process for production of magnesium metal or a magnesium compound where an external source of carbon dioxide is not used in any of the reactions of the process. The invention also relates to the magnesium metal produced by the processes described herein.

  14. Metallization of electronic insulators

    DOE Patents [OSTI]

    Gottesfeld, Shimshon (Los Alamos, NM); Uribe, Francisco A. (Los Alamos, NM)

    1994-01-01

    An electroplated element is formed to include an insulating substrate, a conducting polymer polymerized in situ on the substrate, and a metal layer deposited on the conducting polymer. In one application a circuit board is formed by polymerizing pyrrole on an epoxy-fiberglass substrate in a single step process and then electrodepositing a metal over the resulting polypyrrole polymer. No chemical deposition of the metal is required prior to electroplating and the resulting layer of substrate-polymer-metal has excellent adhesion characteristics. The metal deposition is surprisingly smooth and uniform over the relatively high resistance film of polypyrrole. A continuous manufacturing process is obtained by filtering the solution between successive substrates to remove polymer formed in the solution, by maintaining the solution oxidizing potential within selected limits, and by adding a strong oxidant, such as KMnO.sub.4 at periodic intervals to maintain a low sheet resistivity in the resulting conducting polymer film.

  15. LCLS Users' Organization Executive Committee | Linac Coherent Light Source

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Users' Organization Executive Committee SAVE THE DATE: SSRL/LCLS Users' Conference and Workshops, October 5-7, 2016 Read summary of 2015 users' conference. During the annual meeting, users also have the opportunity to vote for their Users Executive Committee Representatives. The LCLS Users' Organization (LCLS UO) provides an organized framework and independent vehicle for interaction between the scientists who are interested in using the Linac Coherent Light Source (the users) and LCLS/SLAC

  16. Mechanically flexible organic electroluminescent device with directional light emission

    DOE Patents [OSTI]

    Duggal, Anil Raj; Shiang, Joseph John; Schaepkens, Marc

    2005-05-10

    A mechanically flexible and environmentally stable organic electroluminescent ("EL") device with directional light emission comprises an organic EL member disposed on a flexible substrate, a surface of which is coated with a multilayer barrier coating which includes at least one sublayer of a substantially transparent organic polymer and at least one sublayer of a substantially transparent inorganic material. The device includes a reflective metal layer disposed on the organic EL member opposite to the substrate. The reflective metal layer provides an increased external quantum efficiency of the device. The reflective metal layer and the multilayer barrier coating form a seal around the organic EL member to reduce the degradation of the device due to environmental elements.

  17. Organization Chart - Home

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    LSD Logo About Us People & Organization Research News & Events Safety Internal Resources Organization Chart Departments Scientific Staff Directory Committees Organization Chart...

  18. Extractability of heavy metals in wastewater solids undergoing anaerobic digestion

    SciTech Connect (OSTI)

    Chen, D.D.

    1983-01-01

    The extractability of heavy metals in wastewater sludge undergoing anaerobic digestion was investigated. Using batch laboratory digesters, raw wastewater sludge was anaerobically digested at different raw sludge solids loadings and two temperatures. From each of the laboratory digesters, wastewater sludge was sampled at three day intervals and sequentially separated into seven extraction fractions and analyzed for the metals Cu, Cr, Cd, Fe, Ni, and Pb. The seven step sequential extraction was for metal species: (a) soluble, (b) displaced-exchangeable, (c) adsorbed, (d) organic, (e) carbonate, (f) sulfide-acid soluble, and (g) residual. At the 35/sup 0/C digestion temperature the distribution of metals in the extractant fractions between the raw and anaerobically digested sludges were significantly different. For the 45/sup 0/C digestion temperature the distribution of metals in the raw and digested sludge extractant fractions were different and different compared to the 35/sup 0/C system. The 45/sup 0/C raw sludge showed greater percent metal in the organic and sulfide-acid soluble fraction than the digested sludge. At the 45/sup 0/C anaerobic digestion temperature the percent of raw sludge solids loading in the digester had a greater effect on changes in metal extractability and proposed metal species than the 35/sup 0/C.

  19. Metal Organic Heat Carriers for Enhanced Geothermal Systems

    Broader source: Energy.gov [DOE]

    DOE Geothermal Program Peer Review 2010 - Presentation. This project addresses Energy Conversion Barrier N -Inability to lower the temperature conditions under which EGS power generation is commercially viable.

  20. Development of New Biphasic Metal Organic Working Fluids for...

    Open Energy Info (EERE)

    Additional heat transfer is limited after the vapor phase transition due the low thermal conductivity and heat capacity of the vapor. Also, operating pressures and...