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1

Signaling in plant-microbe interactions  

SciTech Connect

Analysis of viral and bacterial pathogenesis has revealed common themes in the ways in which plants and animals respond to pathogenic agents. Pathogenic bacteria use macromolecule delivery systems (types III and IV) to deliver microbial avirulence proteins and transfer DNA-protein complexes directly into plant cells. The molecular events that constitute critical steps of plant-pathogen interactions seem to involve ligand-receptor mechanisms for pathogen recognition and the induction of signal transduction pathways in the plant that lead to defense responses. Unraveling the molecular basis of disease resistance pathways has laid a foundation for the rational design of crop protection strategies. 133 refs., 3 figs., 3 tabs.

Baker, B.; Dinesh-Kumar, S.P. [Univ. of California, Berkeley, CA (United States)] [Univ. of California, Berkeley, CA (United States); [Dept. of Agriculture, Albany, CA (United States); Zambryski, P.; Staskawicz, B. [Univ. of California, Berkeley, CA (United States)] [Univ. of California, Berkeley, CA (United States)

1997-05-02T23:59:59.000Z

2

Signaling in Plant-Microbe Interactions  

Science Journals Connector (OSTI)

...Zambryski Brian Staskawicz S. P. Dinesh-Kumar B. Baker and S. P. Dinesh-Kumarare...1985 ) Cell 43 : 493 . 80 S. P. Dinesh-Kumar and B. Baker, unpublished...ibid. 86, 973 (1996). 120 Dinesh-Kumar S. P. ( 1995 ) Proc...

Barbara Baker; Patricia Zambryski; Brian Staskawicz; S. P. Dinesh-Kumar

1997-05-02T23:59:59.000Z

3

Environmental restoration using plant-microbe bioaugmentation  

SciTech Connect

Land farming, for the purpose of bioremediation, refers traditionally to the spreading of contaminated soil, sediments, or other material over land; mechanically mixing it; incorporating various amendments, such as fertilizer or mulch; and sometimes inoculating with degradative microorganisms. Populations of bacteria added to soils often decline rapidly and become metabolically inactive. To efficiently degrade contaminants, microorganisms must be metabolically active. Thus, a significant obstacle to the successful use of microorganisms for environmental applications is their long-term survival and the expression of their degradative genes in situ. Rhizosphere microorganisms are known to be more metabolically active than those in bulk soil, because they obtain carbon and energy from root exudates and decaying root matter. Rhizosphere populations are also more abundant, often containing 10[sup 8] or more culturable bacteria per gram of soil, and bacterial populations on the rhizoplane can exceed 10[sup 9]/g root. Many of the critical parameters that influence the competitive ability of rhizosphere bacteria have not been identified, but microorganisms have frequently been introduced into soil (bioaugmentation) as part of routine or novel agronomic practices. However, the use of rhizosphere bacteria and their in situ stimulation by plant roots for degrading organic contaminants has received little attention. Published studies have demonstrated the feasibility of using rhizobacteria (Pseudomonas putida) for the rapid removal of chlorinated pesticides from contaminated soil, and to promote germination of radish seeds in the presence of otherwise phytotoxic levels of the herbicide 2,4-dichlorophenoxyacetic acid (2,4-D), and phenoxyacetic acid (PAA). The present investigation was undertaken to determine if these strains (Pseudomonas putida PP0301/pRO101 and PP0301/pRO103) could be used to bioremediate 2,4-D-amended soil via plant-microbe bioaugmentation.

Kingsley, M.T.; Metting, F.B.; Fredrickson, J.K.; Seidler, R.J.

1993-04-01T23:59:59.000Z

4

Environmental restoration using plant-microbe bioaugmentation  

SciTech Connect

Land farming, for the purpose of bioremediation, refers traditionally to the spreading of contaminated soil, sediments, or other material over land; mechanically mixing it; incorporating various amendments, such as fertilizer or mulch; and sometimes inoculating with degradative microorganisms. Populations of bacteria added to soils often decline rapidly and become metabolically inactive. To efficiently degrade contaminants, microorganisms must be metabolically active. Thus, a significant obstacle to the successful use of microorganisms for environmental applications is their long-term survival and the expression of their degradative genes in situ. Rhizosphere microorganisms are known to be more metabolically active than those in bulk soil, because they obtain carbon and energy from root exudates and decaying root matter. Rhizosphere populations are also more abundant, often containing 10{sup 8} or more culturable bacteria per gram of soil, and bacterial populations on the rhizoplane can exceed 10{sup 9}/g root. Many of the critical parameters that influence the competitive ability of rhizosphere bacteria have not been identified, but microorganisms have frequently been introduced into soil (bioaugmentation) as part of routine or novel agronomic practices. However, the use of rhizosphere bacteria and their in situ stimulation by plant roots for degrading organic contaminants has received little attention. Published studies have demonstrated the feasibility of using rhizobacteria (Pseudomonas putida) for the rapid removal of chlorinated pesticides from contaminated soil, and to promote germination of radish seeds in the presence of otherwise phytotoxic levels of the herbicide 2,4-dichlorophenoxyacetic acid (2,4-D), and phenoxyacetic acid (PAA). The present investigation was undertaken to determine if these strains (Pseudomonas putida PPO301/pRO101 and PPO301/pRO103) could be used to bioremediate 2,4-D-amended soil via plant-microbe bioaugmentation.

Kingsley, M.T.; Fredrickson, J.K.; Metting, F.B.; Seidler, R.J.

1993-04-01T23:59:59.000Z

5

564 / Molecular Plant-Microbe Interactions MPMI Vol. 21, No. 5, 2008, pp. 564575. doi:10.1094/MPMI-21-5-0564. 2008 The American Phytopathological Society  

E-Print Network (OSTI)

. 1995; Nishida et al. 1992; Shanklin and Sommerville 1991; Slocombe et al. 1992; Taylor et al. 1992

Kachroo, Pradeep

6

Theoretical studies of molecular interactions  

SciTech Connect

This research program is directed at extending fundamental knowledge of atoms and molecules including their electronic structure, mutual interaction, collision dynamics, and interaction with radiation. The approach combines the use of ab initio methods--Hartree-Fock (HF) multiconfiguration HF, configuration interaction, and the recently developed quantum Monte Carlo (MC)--to describe electronic structure, intermolecular interactions, and other properties, with various methods of characterizing inelastic and reaction collision processes, and photodissociation dynamics. Present activity is focused on the development and application of the QMC method, surface catalyzed reactions, and reorientation cross sections.

Lester, W.A. Jr. [Univ. of California, Berkeley (United States)

1993-12-01T23:59:59.000Z

7

2010 Atomic & Molecular Interactions Gordon Research Conference  

SciTech Connect

The Atomic and Molecular Interactions Gordon Conferences is justifiably recognized for its broad scope, touching on areas ranging from fundamental gas phase and gas-condensed matter collision dynamics, to laser-molecule interactions, photophysics, and unimolecular decay processes. The meeting has traditionally involved scientists engaged in fundamental research in gas and condensed phases and those who apply these concepts to systems of practical chemical and physical interest. A key tradition in this meeting is the strong mixing of theory and experiment throughout. The program for 2010 conference continues these traditions. At the 2010 AMI GRC, there will be talks in 5 broadly defined and partially overlapping areas of intermolecular interactions and chemical dynamics: (1) Photoionization and Photoelectron Dynamics; (2) Quantum Control and Molecules in Strong Fields; (3) Photochemical Dynamics; (4) Complex Molecules and Condensed Phases; and (5) Clusters and Reaction Dynamics. These areas encompass many of the most productive and exciting areas of chemical physics, including both reactive and nonreactive processes, intermolecular and intramolecular energy transfer, and photodissociation and unimolecular processes. Gas phase dynamics, van der Waals and cluster studies, laser-matter interactions and multiple potential energy surface phenomena will all be discussed.

Todd Martinez

2010-07-23T23:59:59.000Z

8

MOLECULAR DYNAMICS SIMULATIONS OF NANOPARTICLE INTERACTIONS.  

E-Print Network (OSTI)

??Molecular dynamics simulations using the Embedded Atom Method were performed to describe the interparticle behavior of two single crystal spherical nickel nanoparticles during compaction based… (more)

Stone, Tonya Williams

2006-01-01T23:59:59.000Z

9

Bacterial indole-3-acetic acid production: a key mediator of plant-microbe interactions between Phaseolus vulgaris and the foliar epiphyte Pantoea agglomerans 299R  

E-Print Network (OSTI)

and Xanthomonas campestris pv vesicatoria. Plant Physiology.and Xanthomonas campestris pv vesicatoria. Plant Physiology.P. syringae pv. tomato DC3000: plants unable to repress

Powell, Tracy Kathleen

2011-01-01T23:59:59.000Z

10

2010 Plant Molecular Biology Gordon Research Conference  

SciTech Connect

The Plant Molecular Biology Conference has traditionally covered a breadth of exciting topics and the 2010 conference will continue in that tradition. Emerging concerns about food security have inspired a program with three main themes: (1) genomics, natural variation and breeding to understand adaptation and crop improvement, (2) hormonal cross talk, and (3) plant/microbe interactions. There are also sessions on epigenetics and proteomics/metabolomics. Thus this conference will bring together a range of disciplines, will foster the exchange of ideas and enable participants to learn of the latest developments and ideas in diverse areas of plant biology. The conference provides an excellent opportunity for individuals to discuss their research because additional speakers in each session will be selected from submitted abstracts. There will also be a poster session each day for a two-hour period prior to dinner. In particular, this conference plays a key role in enabling students and postdocs (the next generation of research leaders) to mingle with pioneers in multiple areas of plant science.

Michael Sussman

2010-07-23T23:59:59.000Z

11

Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactions  

SciTech Connect

Electrostatic potentials computed on molecular surfaces are used to analyze some noncovalent interactions that are not in the category of hydrogen bonding, e.g. halogen bonding. The systems examined include halogenated methanes, substituted benzenes, s-tetrazine and 1,3-bisphenylurea. The data were obtained by ab initio SCF calculations. Electrostatic potentials, Non-hydrogen-bonding noncovalent interactions, Molecular surfaces.

Murray, J.S.; Paulsen, K.; Politzer, P.

1993-12-27T23:59:59.000Z

12

Properties of Molecular Gas in Galaxies in Early and Mid Stage of Interaction: II. Molecular Gas Fraction  

E-Print Network (OSTI)

We have investigated properties of interstellar medium in interacting galaxies in early and mid stages using mapping data of 12CO(J =1-0) and HI. Total gas mass (a sum of atomic and molecular gas mass) in interacting galaxies slightly reduced with large dispersion in the comparison with field galaxies. We found that molecular gas mass is enhanced in interacting galaxies assuming the standard CO-H2 conversion factor, while atomic gas mass is reduced. These results are reinforced by the fact that interacting galaxies have higher molecular gas fraction (fmol), a ratio of the surface density of molecular gas to that of total gas, (0.71 +- 0.15) than isolated galaxies (0.52 +- 0.18) and this indicates that an efficient transition from atomic gas to molecular gas is induced by the interaction. Isolated spiral galaxies show monotonically and gradually increase of fmol along the surface density of total gas. Contrary to isolated galaxies, interacting galaxies show high fmol (>0.8) even at low surface density of total...

Kaneko, Hiroyuki; Iono, Daisuke; Tamura, Yoichi; Tosaki, Tomoka; Nakanishi, Koichiro; Sawada, Tsuyoshi

2014-01-01T23:59:59.000Z

13

Understanding Molecular Interactions within Chemically Selective Layered Polymer Assemblies  

SciTech Connect

This work focuses on two broad issues. These are (1) the molecular origin of the chemical selectivity achieved with ultrathin polymer multilayers, and (2) how the viscoelastic properties of the polymer layers are affected by exposure to solvent and analytes. These issues are inter-related, and to understand them we need to design experiments that probe both the energetic and kinetic aspects of interfacial adsorption processes. This project focuses on controling the chemical structure, thickness, morphology and sequential ordering of polymer layers bound to interfaces using maleimide-vinyl ether and closely related alternating copolymerization chemistry and efficient covalent cross-linking reactions that allow for layer-by-layer polymer deposition. This chemistry has been developed during the funding cycle of this Grant. We have measure the equilibrium constants for interactions between specific layers within the polymer interfaces and size-controlled, surface-functionalized gold nanoparticles. The ability to control both size and functionality of gold nanoparticle model analytes allows us to evaluate the average “pore size” that characterizes our polymer films. We have measured the “bulk” viscosity and shear modulus of the ultrathin polymer films as a function of solvent overlayer identity using quartz crystal microbalance complex impedance measurements. We have measured microscopic viscosity at specific locations within the layered polymer interfaces with time-resolved fluorescence lifetime and depolarization techniques. We combine polymer, cross-linking and nanoparticle synthetic expertise with a host of characterization techniques, including QCM gravimetry and complex impedance analysis, steady state and time-resolved spectroscopies.

Gary J. Blanchard

2009-06-30T23:59:59.000Z

14

Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV)  

E-Print Network (OSTI)

We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene vinylene (PPV) oligomers. Classical molecular dynamics is used to determine probable molecular geometries, and first-principle density functional theory (DFT) calculations are used to determine electronic structure. Intra-molecular and inter-molecular effects are disentangled by contrasting results for densely packed oligomer clusters with those for ensembles of isolated oligomers with the same intra-molecular geometries. We find that electron trap states are induced primarily by intra-molecular configuration disorder, while the hole trap states are generated primarily from inter-molecular electronic interactions.

Ping Yang; Enrique R. Batista; Sergei Tretiak; Avadh Saxena; Richard L. Martin; D. L. Smith

2007-07-13T23:59:59.000Z

15

Efficiency at maximum power of interacting molecular machines  

E-Print Network (OSTI)

We investigate the efficiency of systems of molecular motors operating at maximum power. We consider two models of kinesin motors on a microtubule: for both the simplified and the detailed model, we find that the many-body exclusion effect enhances the efficiency at maximum power of the many-motor system, with respect to the single motor case. Remarkably, we find that this effect occurs in a limited region of the system parameters, compatible with the biologically relevant range.

N. Golubeva; A. Imparato

2012-10-22T23:59:59.000Z

16

Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain:? The Highest Occupied Molecular Orbitals Indicate the Reaction Site of ATP Hydrolysis  

Science Journals Connector (OSTI)

Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain:? The Highest Occupied Molecular Orbitals Indicate the Reaction Site of ATP Hydrolysis ... Computer processing capabilities have improved remarkably in recent years so that quantum chemical calculations of even biomolecules are gradually becoming possible. ... In the future, molecular orbital calculations will confirm the detailed mechanisms of the hypothesis. ...

Hiroshi Kagawa; Kazuhide Mori

1999-08-03T23:59:59.000Z

17

Molecular dynamics simulations of the interaction of glucose with imidazole in aqueous solution  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular dynamics simulations of the interaction of glucose with imidazole in Molecular dynamics simulations of the interaction of glucose with imidazole in aqueous solution Mo Chen, Yannick J. Bomble, Michael E. Himmel, John W. Brady PII: S0008-6215(11)00592-1 DOI: 10.1016/j.carres.2011.12.008 Reference: CAR 6026 To appear in: Carbohydrate Research Received Date: 15 June 2011 Revised Date: 22 November 2011 Accepted Date: 8 December 2011 Please cite this article as: Chen, M., Bomble, Y.J., Himmel, M.E., Brady, J.W., Molecular dynamics simulations of the interaction of glucose with imidazole in aqueous solution, Carbohydrate Research (2011), doi: 10.1016/j.carres. 2011.12.008 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and

18

Molecular theory for the effects of solute attractive forces on hydrophobic interactions  

E-Print Network (OSTI)

We consider the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions. The principal result of LMF theory is outlined, then tested by obtaining radial distribution functions (rdfs) for Ar atoms in water, with and without attractive interactions distinguished by the Weeks-Chandler-Andersen (WCA) separation. Change from purely repulsive atomic solute interactions to include realistic attractive interactions substantially \\emph{diminishes} the strength of hydrophobic bonds. Since attractions make a big contribution to hydrophobic interactions, Pratt-Chandler theory, which did not include attractions, should not be simply comparable to computer simulation results with general physical interactions, including attractions. The rdfs permit evaluation of osmotic second virial coefficients $B_2$. Those $B_2$ are consistent with the conclusion that incorporation of attractive interactions leads to more positive (repulsive) values. In all cases here, $B_2$ becomes mor...

Chaudhari, M I; Asthagiri, D; Tan, L; Pratt, L R

2015-01-01T23:59:59.000Z

19

Realizing strong light-matter interactions between single nanoparticle plasmons and molecular excitons at ambient conditions  

E-Print Network (OSTI)

Realizing strong light-matter interactions between individual 2-level systems and resonating cavities in atomic and solid state systems opens up possibilities to study optical nonlinearities on a single photon level, which can be useful for future quantum information processing networks. However, these efforts have been hampered by the unfavorable experimental conditions, such as cryogenic temperatures and ultrahigh vacuum, required to study such systems and phenomena. Although several attempts to realize strong light-matter interactions at room-temperature using so-called plasmon resonances have been made, successful realizations on the single nanoparticle level are still lacking. Here, we demonstrate strong coupling between plasmons confined within a single silver nanoprism and excitons in molecular J-aggregates at ambient conditions. Our findings show that the deep subwavelength mode volumes, $V$, together with high quality factors, $Q$, associated with plasmons in the nanoprisms result in strong coupling ...

Zengin, Gülis; Nilsson, Sara; Antosiewicz, Tomasz J; Käll, Mikael; Shegai, Timur

2015-01-01T23:59:59.000Z

20

Interaction potential for SiO2: A molecular-dynamics study of structural correlations  

Science Journals Connector (OSTI)

An interaction potential consisting of two-body and three-body covalent interactions is proposed for SiO2. The interaction potential is used in molecular-dynamics studies of structural and dynamical correlations of crystalline, molten, and vitreous states under various conditions of densities and temperatures. The two-body contribution to the interaction potential consists of steric repulsion due to atomic sizes, Coulomb interactions resulting from charge transfer, and charge-dipole interaction to include the effects of large electronic polarizability of anions. The three-body covalent contributions include O-Si-O and Si-O-Si interactions which are angle dependent and functions of Si-O distance. In lattice-structure calculations with the total potential function, ?-cristobalite and ?-quartz are found to have the lowest and almost degenerate energies, in agreement with experiments. The energies for ?-cristobalite, ?-quartz, and keatite are found to be higher than those for ?-cristobalite and ?-quartz. Molecular-dynamics calculations with this potential function correctly describe the short- and intermediate-range order in molten and vitreous states.In the latter, partial pair-distribution functions give Si-O, O-O, and Si-Si bond lengths of 1.62, 2.65, and 3.05 Å, respectively. The vitreous state consists of nearly ideal Si(O1/2)4 tetrahedra in corner-sharing configurations. The Si-O-Si bond-angle distribution has a peak at 142° and a full width at half maximum (FWHM) of 25° in good agreement with nuclear magnetic resonance experiments. The calculated static structure factor is also in agreement with neutron-diffraction experiments. Partial static structure factors reveal that intermediate-range Si-Si, O-O, and Si-O correlations between 4 and 8 Å give rise to the first sharp diffraction peak (FSDP). The FSDP is absent in charge-charge structure factor, which indicates that charge neutrality prevails over length scales between 4 and 8 Å. Dynamical correlations in vitreous and molten states, phonon densities of states of crystalline and vitreous SiO2, infrared spectra of crystalline, vitreous and molten states, isotope effect, distribution of rings and their structure in molten and vitreous states, and structural transformations at high pressures will be discussed in subsequent papers.

P. Vashishta; Rajiv K. Kalia; José P. Rino; Ingvar Ebbsjö

1990-06-15T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

2008 Atomic and Molecular Interactions GRC-July 6-11, 2008  

SciTech Connect

The Atomic and Molecular Interactions Gordon Conferences is justifiably recognized for its broad scope, touching on areas ranging from fundamental gas phase and gas-condensed matter collision dynamics, to laser-molecule interactions, photophysics, and unimolecular decay processes. The meeting has traditionally involved scientists engaged in fundamental research in gas and condensed phases and those who apply these concepts to systems of practical chemical and physical interest. A key tradition in this meeting is the strong mixing of theory and experiment throughout. The program for 2008 conference continues these traditions. At the 2008 AMI GRC, there will be talks in 5 broadly defined and partially overlapping areas of intermolecular interactions and chemical dynamics: (1) Photoionization and Photoelectron Spectroscopy; (2) Molecules in Strong Fields; (3) Photodissociation Dynamics; (4) Astrochemistry; and (5) Reaction Dynamics. These areas encompass many of the most productive and exciting areas of chemical physics, including both reactive and nonreactive processes, intermolecular and intramolecular energy transfer, and photodissociation and unimolecular processes. Gas phase dynamics, van der Waals and cluster studies, laser-matter interactions and multiple potential energy surface phenomena will all be discussed. Limited funds are available to support attendance for students and post-docs. Advisors should email the conference chair requesting such support, and the students should apply online as usual.

Arthur Suits

2009-06-03T23:59:59.000Z

22

Molecular Dynamics - Solvated Interaction Energy Studies of Protein-Protein Interactions; The MP1-p14 Scaffolding Complex  

SciTech Connect

Using the MP1-p14 scaffolding complex from the mitogen-activated protein kinase signaling pathway as model system, we explored a structure-based computational protocol to probe and characterize binding affinity hot spots at protein-protein interfaces. Hot spots are located by virtual alanine-scanning consensus predictions over three different energy functions and two different single-structure representations of the complex. Refined binding affinity predictions for select hot-spot mutations are carried out by applying first-principle methods such as the molecular mechanics generalized Born surface area (MM-GBSA) and solvated interaction energy (SIE) to the molecular dynamics (MD) trajectories for mutated and wild-type complexes. Here, predicted hot-spot residues were actually mutated to alanine, and crystal structures of the mutated complexes were determined. Two mutated MP1-p14 complexes were investigated, the p14(Y56A)-mutated complex and the MP1(L63A, L65A)-mutated complex. Alternative ways to generate MD ensembles for mutant complexes, not relying on crystal structures for mutated complexes, were also investigated. The SIE function, fitted on protein-ligand binding affinities, gave absolute binding affinity predictions in excellent agreement with experiment and outperformed standard MM-GBSA predictions when tested on the MD ensembles of Ras-Raf and Ras-RalGDS protein-protein complexes. For wild-type and mutant MP1-p14 complexes, SIE predictions of relative binding affinities were supported by a yeast two-hybrid assay that provided semiquantitative relative interaction strengths. Results on the MP1-mutated complex suggested that SIE predictions deteriorate if mutant MD ensembles are approximated by just mutating the wild-type MD trajectory. The SIE data on the p14-mutated complex indicated feasibility for generating mutant MD ensembles from mutated wild-type crystal structure, despite local structural differences observed upon mutation. For energetic considerations, this would circumvent costly needs to produce and crystallize mutated complexes. The sensitized protein-protein interface afforded by the p14(Y56A) mutation identified here has practical applications in screening-based discovery of first-generation small-molecule hits for further development into specific modulators of the mitogen-activated protein kinase signaling pathway.

Cui,Q.; Sulea, T.; Schrag, J.; Munger, C.; Hung, M.; Naim, M.; Cygler, M.; Purisima, E.

2008-01-01T23:59:59.000Z

23

Interaction of Polar and Nonpolar Organic Pollutants with Soil Organic Matter: Sorption Experiments and Molecular Dynamics Simulation  

E-Print Network (OSTI)

The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. However, a molecular level answer to the question How organic pollutants interact with SOM? is lacking. In order to explore mechanisms of this interaction, we have developed a new SOM model followed by carrying out molecular dynamics (MD) simulations in parallel with sorption experiments. The new SOM model comprises free SOM functional groups (carboxylic acid and naphthalene) as well as SOM cavities (with two different sizes), representing the soil voids, containing the same SOM functional groups. To examine the effect of the hydrophobicity on the interaction, the organic pollutants hexachlorobenzene (HCB, non-polar) and sulfanilamide (SAA, polar) were considered. The experimental and the theoretical outcomes explored four major points regarding sorption of SAA and HCB on soil. 1. The interaction depends on the SOM chemical composition mo...

Ahmed, Ashour A; Aziz, Saadullah G; Hilal, Rifaat H; Elroby, Shaaban A; Al-Youbi, Abdulrahman O; Leinweber, Peter; Kühn, Oliver

2014-01-01T23:59:59.000Z

24

Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline  

E-Print Network (OSTI)

Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide Priya Vashishta,a Rajiv K. Kalia Silicon carbide SiC has been proposed for a wide range of technological applications

Southern California, University of

25

Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Alexei Khalizov, and Renyi Zhang*  

E-Print Network (OSTI)

Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors, water, and ammonia. A central feature of the complexes is the presence of two hydrogen bonds. Organic acid-sulfuric acid complexes show one strong and one medium-strength hydrogen bond whereas

26

Dynamical Host/Guest Interactions in Zeolites:? Framework Isotope Effects on Proton Transfer Studied by Car?Parrinello Molecular Dynamics  

Science Journals Connector (OSTI)

Dynamical Host/Guest Interactions in Zeolites:? Framework Isotope Effects on Proton Transfer Studied by Car?Parrinello Molecular Dynamics ... While in liquids the proper relaxation mechanisms can be described in terms of the orientational correlation functions of solvent molecules,8 in solids and in zeolites in particular, velocity or dipole autocorrelation functions (or their Fourier Transform giving the power or IR spectra) are good candidates to describe this phenomenon. ... A single band in the stretching region indicates the absence of water molecules. ...

Ettore Fois; Aldo Gamba

1999-03-02T23:59:59.000Z

27

Hydrogen Bonding Interactions Between Ions: A Powerful Tool in Molecular Crystal Engineering  

Science Journals Connector (OSTI)

Hydrogen bonding interactions are the strongest of the non-covalent interactions and are highly directional (hence transportable and reproducible). With respect to hydrogen bonds between neutral molecules the hyd...

Dario Braga; Lucia Maini; Marco Polito…

2004-01-01T23:59:59.000Z

28

Polycation-p Interactions Are a Driving Force for Molecular Recognition by an Intrinsically Disordered  

E-Print Network (OSTI)

Abstract Molecular recognition by intrinsically disordered proteins (IDPs) commonly involves specific-insensitivity and a dynamic ensemble of disordered bound- state conformations. Besides the above general features, specific Disordered Oncoprotein Family Jianhui Song1. , Sheung Chun Ng2. , Peter Tompa3,4 , Kevin A. W. Lee2 *, Hue

Chan, Hue Sun

29

Chemistry 685 (CHE 685) Advanced Organic Chemistry: Organic Reaction Mechanisms and Molecular Interactions  

E-Print Network (OSTI)

Chemistry 685 (CHE 685) Advanced Organic Chemistry: Organic Reaction Mechanisms and Molecular and physical chemistry Course description and rationale CHE685 is a graduate-level organic chemistry course. These two courses focus on physical organic chemistry, which deals with the structure and reactivity

Mather, Patrick T.

30

Dynamics of Single-Molecule Rotations on Surfaces that Depend on Symmetry, Interactions, and Molecular Sizes  

E-Print Network (OSTI)

Dynamics of Single-Molecule Rotations on Surfaces that Depend on Symmetry, Interactions new nanoscale devices and materials. However, mechanisms of motion of these rotors at the single-molecule dynamics simulations and simple models to investigate what factors influence single-molecule rotations

31

An STM Study of Molecular Self-Assemblies on Cu(111): Structure, Interaction, and Effects of Confinement  

E-Print Network (OSTI)

mechanism for molecular self?assembly  on metal substrates: Heim, D.  et al.  Self?Assembly of Flexible One?Dimensional coordination chemistry and self?assembly.   Dalton T, 2794?

Luo, Miaomiao

2012-01-01T23:59:59.000Z

32

Use of molecular modeling to determine the interaction and competition of gases within coal for carbon dioxide sequestration  

SciTech Connect

Molecular modeling was employed to both visualize and probe our understanding of carbon dioxide sequestration within a bituminous coal. A large-scale (>20,000 atoms) 3D molecular representation of Pocahontas No. 3 coal was generated. This model was constructed based on a the review data of Stock and Muntean, oxidation and decarboxylation data for aromatic clustersize frequency of Stock and Obeng, and the combination of Laser Desorption Mass Spectrometry data with HRTEM, enabled the inclusion of a molecular weight distribution. The model contains 21,931 atoms, with a molecular mass of 174,873 amu, and an average molecular weight of 714 amu, with 201 structural components. The structure was evaluated based on several characteristics to ensure a reasonable constitution (chemical and physical representation). The helium density of Pocahontas No. 3 coal is 1.34 g/cm{sup 3} (dmmf) and the model was 1.27 g/cm{sup 3}. The structure is microporous, with a pore volume comprising 34% of the volume as expected for a coal of this rank. The representation was used to visualize CO{sub 2}, and CH{sub 4} capacity, and the role of moisture in swelling and CO{sub 2}, and CH{sub 4} capacity reduction. Inclusion of 0.68% moisture by mass (ash-free) enabled the model to swell by 1.2% (volume). Inclusion of CO{sub 2} enabled volumetric swelling of 4%.

Jeffrey D. Evanseck; Jeffry D. Madura; Jonathan P. Mathews

2006-04-21T23:59:59.000Z

33

Nonadditivity effect in the molecular interaction of H{sub 2}O and CH{sub 4} trimers by the symmetry-adapted perturbation theory  

SciTech Connect

The three-body nonadditivity effect has a significant role for various physically important properties. However, since the nonadditivity effect is much smaller than two-body additivity one, its detection is quite difficult. In recent work, the authors have presented the formulas of nonadditivity contribution to the three-body interaction energy in terms of the symmetry-adapted perturbation theory with the Hartree-Fock approximation in Longuet-Higgins representation of the molecular charge distributions. The authors present the results of numerical calculation for the cyclic planar H{sub 2}O trimer as a polar system and CH{sub 4} trimer as a nonpolar system.

Tachikawa, Masanori; Iguchi, Kaoru [Waseda Univ., Tokyo (Japan); Suzuki, Kazunari [Takachiho Univ., Tokyo (Japan)

1994-12-31T23:59:59.000Z

34

Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous  

E-Print Network (OSTI)

for AlN is proposed. The potential consists of two-body and three-body covalent interactions. The two-body are described by the three-body potential. The proposed three-body interaction potential is a modificationN for several densities and temperatures. The structural energy for wurtzite 2H structure has the lowest energy

Southern California, University of

35

Molecular and Conformational Basis of a Specific and High-Affinity Interaction between AlbA and Albicidin Phytotoxin  

Science Journals Connector (OSTI)

...binding pocket of AlbA. The data suggest that AlbB, another...described in Materials and Methods. Data shown are means standard deviations...metabolism Molecular Sequence Data Mutagenesis, Site-Directed...Homology, Amino Acid Static Electricity Xanthomonas

Li-Xing Weng; Lian-Hui Wang; Jin-Ling Xu; Ji-En Wu; Qi Li; Lian-Hui Zhang

2005-03-01T23:59:59.000Z

36

An efficient method for visualization and growth of fluorescent Xanthomonas oryzae pv. oryzae in planta.  

E-Print Network (OSTI)

strains, plants and growth conditions Xanthomonas oryzae pv.Xanthomonas oryzae pv. oryzae. Mol Plant Microbe InteractOryzae sativa L. ) plants. X. oryzae pv. oryzae infection

Han, Sang-Wook; Park, Chang-Jin; Lee, Sang-Won; Ronald, Pamela C

2008-01-01T23:59:59.000Z

37

Purification of soluble and active RaxH, a transmembrane histidine protein kinase from Xanthomonas oryzae pv. oryzae required for AvrXa21 activity.  

E-Print Network (OSTI)

of the plant pathogenic bacterium Xanthomonas campestris pv.oryzae pv. oryzae isolates in transgenic plants. Mol. Plant–Xanthomonas oryzae pv. oryzae. Mol. Plant–Microbe Interact.

Stolov, Avital; Valverde, Angel; Ronald, Pamela; Burdman, Saul

2007-01-01T23:59:59.000Z

38

Biochemical and Functional Characterization of the GH3 Amino Acid-Conjugase PBS3 of Arabidopsis thaliana  

E-Print Network (OSTI)

with the plant pathogen Pseudomonas syringae pv. tomatosyringae pv. Phaseolicola. Mol Plant Microbe Interact 8,plants were treated with elicitors such as Pseudomonas syringae pv.

Okrent, Rachel Allegra

2010-01-01T23:59:59.000Z

39

E-Print Network 3.0 - alternaria alternata fungo Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

phus... oxysporum and Alternaria alternata. Mol Plant-Microbe Interact 13:130-139 Armstrong CL, Chongo G, Gossen BD... in MAT loci of several loculoascomycete fungi,...

40

Role of PeptidePeptide Interactions in Stabilizing Peptide-Wrapped Single-Walled Carbon Nanotubes: A Molecular Dynamics Study  

E-Print Network (OSTI)

, and energy conservation devices.2 Unfortunately, car- bon nanotubes are extremely hydrophobic which leadsRole of Peptide­Peptide Interactions in Stabilizing Peptide-Wrapped Single-Walled Carbon Nanotubes at biopolymers@wiley. com INTRODUCTION S ingle-walled carbon nanotubes (SWNTs) are hollow cylinders formed

Nielsen, Steven O.

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

Multilevel summation methods for efficient evaluation of long-range pairwise interactions in atomistic and coarse-grained molecular simulation.  

SciTech Connect

The availability of efficient algorithms for long-range pairwise interactions is central to the success of numerous applications, ranging in scale from atomic-level modeling of materials to astrophysics. This report focuses on the implementation and analysis of the multilevel summation method for approximating long-range pairwise interactions. The computational cost of the multilevel summation method is proportional to the number of particles, N, which is an improvement over FFTbased methods who's cost is asymptotically proportional to N logN. In addition to approximating electrostatic forces, the multilevel summation method can be use to efficiently approximate convolutions with long-range kernels. As an application, we apply the multilevel summation method to a discretized integral equation formulation of the regularized generalized Poisson equation. Numerical results are presented using an implementation of the multilevel summation method in the LAMMPS software package. Preliminary results show that the computational cost of the method scales as expected, but there is still a need for further optimization.

Bond, Stephen D.

2014-01-01T23:59:59.000Z

42

DFT studies of Indium Nanoclusters (Inn where n=3-10) and Nanotube and their interaction with molecular hydrogen  

E-Print Network (OSTI)

Density functional theory calculations have been performed on Indium nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their different isomers and interaction with H2. Geometry optimizations starting from initial candidate geometries were performed for each cluster size, so as to determine a few low energy isomers for each size. Clusters with planar configuration and high symmetry are found to be more stable. For n=8 there comes transition from 2D to 3D structures, which formed by stacking of planar rings are most stable. Energetically favorable isomers of indium nanoclusters for each size were considered to get H2 adsorbed. In general H2 interaction with these clusters is week but with odd index i.e. 5, 7 and 9 is significant. Indium nanotube also indicates H2 adsorption but Eads increases many folds on introduction of defect in the tube. On basis of these DFT studies we propose indium nanotubes and clusters of particular size appear to be good candidate for hydrogen storage materials.

Baig, Mirza Wasif; Ahmad, Idrees; Siddiq, Muhammad

2014-01-01T23:59:59.000Z

43

Gas Bubbles and Gas Pancakes at Liquid/Solid Interface: A Continuum Theory Incorporated with Molecular Interactions  

E-Print Network (OSTI)

The states of gas accumulated at the liquid-solid interface are analyzed based on the continuum theory where the Hamaker constant is used to describe the long-range interaction at the microscopic scale. The Hamaker constant is always negative, whereas the gas spreading coefficient can be either sign. Despite the complexity of gas, including that the density profile may not be uniform due to absorption on both solid and liquid surfaces, we predict three possible gas states at the liquid-solid interface, i.e. complete wetting, partial wetting and pseudopartial wetting. These possible gas states correspond respectively to a gas pancake (or film) surrounded by a wet solid, a gas bubble with a finite contact angle, and a gas bubble(s) coexisting with a gas pancake. Typical thickness of the gas pancakes is at the nanoscale within the force range of the long-range interaction, whereas the radius of the gas bubbles can be large. The state of gas bubble(s) coexisting with a gas film is predicted theoretically for the first time. Our theoretical results can contribute to the development of a unified picture of gas nucleation at the liquid-solid interface.

Zhaoxia Li; Xuehua Zhang; Lijuan Zhang; Xiaocheng Zeng; Jun Hu; Haiping Fang

2007-10-27T23:59:59.000Z

44

Interdisciplinary Research and Training Program in the Plant Sciences. Technical progress report, February 1, 1991--November 30, 1992  

SciTech Connect

Research on plants continued. Topics include: Molecular basis of symbiotic plant-microbe interations; enzymatic mechanisms and regulation of plant cell wall biosynthesis; molecular mechanisms that regulate the expression of genes in plants; resistance of plants to environmental stress; studies on hormone biosynthesis and action; plant cell wall proteins; interaction of nuclear and organelle genomes; sensor transduction in plants; molecular mechanisms of trafficking in the plant cell; regulation of lipid metabolism; molecular bases of plant disease resistance mechanisms; biochemical and molecular aspects of plant pathogenesis; developmental biology of nitrogen-fixing cyanobacteria; environmental control of plant development and its relation to plant hormones.

Wolk, C.P.

1992-07-01T23:59:59.000Z

45

Interdisciplinary Research and Training Program in the Plant Sciences  

SciTech Connect

Research on plants continued. Topics include: Molecular basis of symbiotic plant-microbe interations; enzymatic mechanisms and regulation of plant cell wall biosynthesis; molecular mechanisms that regulate the expression of genes in plants; resistance of plants to environmental stress; studies on hormone biosynthesis and action; plant cell wall proteins; interaction of nuclear and organelle genomes; sensor transduction in plants; molecular mechanisms of trafficking in the plant cell; regulation of lipid metabolism; molecular bases of plant disease resistance mechanisms; biochemical and molecular aspects of plant pathogenesis; developmental biology of nitrogen-fixing cyanobacteria; environmental control of plant development and its relation to plant hormones.

Wolk, C.P.

1992-01-01T23:59:59.000Z

46

Self-interaction-free time-dependent density-functional theory for molecular processes in strong fields: High-order harmonic generation of H2 in intense laser fields  

E-Print Network (OSTI)

Self-interaction-free time-dependent density-functional theory for molecular processes in strong work of Hohenberg and Kohn 1 and Kohn and Sham 2 , the steady-state density-functional theory DFT has-electron systems, within the density-functional theory, is much less developed. The central theme of the modern

Chu, Shih-I

47

The Interaction between an Acidic Transcriptional Activator and Its Inhibitor: The Molecular Basis of Ga14p Recognition by Ga180p  

SciTech Connect

The GAL genes, which encode the enzymes required for normal galactose metabolism in yeast, are transcriptionally regulated by three proteins: Gal4p, an activator; Gal80p, an inhibitor; and Gal3p, a galactose sensor. These proteins control the switch between inert and active gene expression. The transcriptional activation function of Gal4p is rendered inactive in the presence of Gal80p. Here we present the three-dimensional structure of a complex between the acidic activation domain of Gal4p and Gal80p. The transactivation domain initiates with an extended region of polypeptide chain followed by two turns of an amphipathic alpha-helix. It fits into and across a deep cleft within the Gal80p dimer with the protein-protein interface defined primarily by hydrophobic interactions. A disordered loop in the apo-Gal80p structure (Asp-309 to Ser-316) becomes well-defined upon binding of the transactivation domain. This investigation provides a new molecular scaffold for understanding previous biochemical and genetic studies.

Thoden, James B.; Ryan, Louise A.; Reece, Richard J.; Holden, Hazel M. (Manchester); (UW)

2009-02-16T23:59:59.000Z

48

Deciphering the relative contributions of multiple functions within plant-microbe symbioses  

E-Print Network (OSTI)

that vary based on the microbial species or functional group, plant species, and environment. Here we quantified the relative contributions of multiple functions provided by arbuscular mycorrhizal (AM) fungi to symbiont-mediated changes in plant biomass. We...

Sikes, Benjamin A.; Powell, Jeff R.; Rillig, Matthias C.

2010-06-01T23:59:59.000Z

49

Interdisciplinary research and training program in the plant sciences  

SciTech Connect

This document is the compiled progress reports from the Interdisciplinary Research and Training Program in the Plant Sciences funded through the MSU-DOE Plant Research Laboratory. Fourteen reports are included, covering topics such as the molecular basis of plant/microbe symbiosis, cell wall proteins and assembly, gene expression, stress responses, growth regulator biosynthesis, interaction between nuclear and organelle genomes, sensory transduction and tropisms, intracellular sorting and membrane trafficking, regulation of lipid metabolism, the molecular basis of disease resistance and plant pathogenesis, developmental biology of Cyanobacteria and hormonal involvement in environmental control of plant growth. 132 refs. (MHB)

Wolk, C.P.

1991-01-01T23:59:59.000Z

50

Jet-ISM Interaction in the Radio Galaxy 3C293: Jet-driven Shocks Heat ISM to Power X-ray and Molecular H2 emission  

E-Print Network (OSTI)

We present a 70ks Chandra observation of the radio galaxy 3C293. This galaxy belongs to the class of molecular hydrogen emission galaxies (MOHEGs) that have very luminous emission from warm molecular hydrogen. In radio galaxies, the molecular gas appears to be heated by jet-driven shocks, but exactly how this mechanism works is still poorly understood. With Chandra, we observe X-ray emission from the jets within the host galaxy and along the 100 kpc radio jets. We model the X-ray spectra of the nucleus, the inner jets, and the X-ray features along the extended radio jets. Both the nucleus and the inner jets show evidence of 10^7 K shock-heated gas. The kinetic power of the jets is more than sufficient to heat the X-ray emitting gas within the host galaxy. The thermal X-ray and warm H2 luminosities of 3C293 are similar, indicating similar masses of X-ray hot gas and warm molecular gas. This is consistent with a picture where both derive from a multiphase, shocked interstellar medium (ISM). We find that radio-l...

Lanz, Lauranne; Evans, Daniel; Appleton, Philip N; Guillard, Pierre; Emonts, Bjorn

2015-01-01T23:59:59.000Z

51

MOLECULAR PHARMACOLOGY, 24:443-448 Ab Initio Molecular Orbital Calculations of Electron Distribution in  

E-Print Network (OSTI)

MOLECULAR PHARMACOLOGY, 24:443-448 443 Ab Initio Molecular Orbital Calculations of Electron molecular orbital calculations of electron distribution in tetramethylammoniurn ion and its uncharged for interaction with anions have been explored by calculations of the interaction energy of fluoride ion

Clore, G. Marius

52

Interaction of copper oxides with reaction medium in heterogeneous catalytic oxidation of carbon monoxide by molecular oxygen. IV. IR spectroscopic study of carbon monoxide interaction with copper oxide surface  

SciTech Connect

An IR spectroscopic study has been made of the interaction of CO with CuO prepared in different ways, and the interaction of O/sub 2/ with carbon monoxide preadsorbed on CuO. A number of Cu/sup +/CO surface complexes have been detected (2114-2148 cm/sup -1/) with a heat of adsorption about 79.5-180 kJ/mole. From an analysis of the nature of these complexes, we have evaluated the processes taking place on the CuO surface when it interacts with CO and have compared the properties of massive CuO with those of CuO on oxide supports. The data are interpreted on the assumption that extended defects - dislocations - exist and play an important role, determining to a considerable degree the properties of the massive CuO in the reaction of CO oxidation.

Lokhov, Y.A.; Popovskii, V.V.; Sadykov, V.A.; Tikhov, S.F.

1985-08-01T23:59:59.000Z

53

Uranyl ion interaction at the water/NiO(100) interface: A predictive investigation by first-principles molecular dynamic simulations  

SciTech Connect

The behavior of the UO{sub 2}{sup 2+} uranyl ion at the water/NiO(100) interface was investigated for the first time using Born-Oppenheimer molecular dynamic simulations with the spin polarized DFT +U extension. A water/NiO(100) interface model was first optimized on a defect-free five layers slab thickness, proposed as a reliable surface model, with an explicit treatment of the solvent. Water molecules are adsorbed with a well-defined structure in a thickness of about 4 A above the surface. The first layer, adsorbed on nickel atoms, remains mainly in molecular form but can partly dissociate at 293 K. Considering low acidic conditions, a bidentate uranyl ion complex was characterized on two surface oxygen species (arising from water molecules adsorption on nickel atoms) with d{sub U-O{sub a{sub d{sub s{sub o{sub r{sub p{sub t{sub i{sub o{sub n}}}}}}}}}}}=2.39 A. This complex is stable at 293 K due to iono-covalent bonds with an estimated charge transfer of 0.58 electron from the surface to the uranyl ion.

Sebbari, Karim [EDF-R and D, Departement Materiaux et Mecanique des Composants, Les Renardieres, Ecuelles, 77818 Moret Sur Loing (France); Institut de Physique Nucleaire d'Orsay, Universite Paris-Sud, CNRS UMR 8608, 15 rue Georges Clemenceau, Batiment 100, 91406 Orsay Cedex (France); Roques, Jerome; Simoni, Eric [Institut de Physique Nucleaire d'Orsay, Universite Paris-Sud, CNRS UMR 8608, 15 rue Georges Clemenceau, Batiment 100, 91406 Orsay Cedex (France); Domain, Christophe [EDF-R and D, Departement Materiaux et Mecanique des Composants, Les Renardieres, Ecuelles, 77818 Moret Sur Loing (France)

2012-10-28T23:59:59.000Z

54

A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions  

SciTech Connect

We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

Markutsya, Sergiy [Ames Laboratory; Lamm, Monica H [Ames Laboratory

2014-11-07T23:59:59.000Z

55

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

The Molecular Foundry The Molecular Foundry Lawrence Berkeley National Laboratory One Cyclotron Road Building 67 Berkeley, CA 94720 Screen reader users: click here for plain HTML Go to Google Maps Home Molecular Foundry, Berkeley, CA Loading... Map Sat Ter Did you mean a different: Did you mean a different: Did you mean a different: Add Destination - Show options Hide options Get Directions Note: Public transit coverage may not be available in this area. Molecular Foundry, Berkeley, CA A Molecular Foundry 67 Cyclotron Rd, Berkeley, CA ‎ foundry.lbl.gov 3 reviews · "Berkeley Lab. About the Foundry. What is the Molecular Foundry? Research Themes; Foundry Careers; Media Gallery; Other User Facilities external link; Contact Us" - lbl.gov Directions Search nearby more See all 14 results for Molecular Foundry, Berkeley, CA

56

INTERACTING COSMIC RAYS WITH MOLECULAR CLOUDS: A BREMSSTRAHLUNG ORIGIN OF DIFFUSE HIGH-ENERGY EMISSION FROM THE INNER 2 Degree-Sign Multiplication-Sign 1 Degree-Sign OF THE GALACTIC CENTER  

SciTech Connect

The high-energy activity in the inner few degrees of the Galactic center is traced by diffuse radio, X-ray, and {gamma}-ray emission. The physical relationship between different components of diffuse gas emitting at multiple wavelengths is a focus of this work. We first present radio continuum observations using the Green Bank Telescope and model the nonthermal spectrum in terms of a broken power-law distribution of {approx}GeV electrons emitting synchrotron radiation. We show that the emission detected by Fermi is primarily due to nonthermal bremsstrahlung produced by the population of synchrotron emitting electrons in the GeV energy range interacting with neutral gas. The extrapolation of the electron population measured from radio data to low and high energies can also explain the origin of Fe I 6.4 keV line and diffuse TeV emission, as observed with Suzaku, XMM-Newton, Chandra, and the H.E.S.S. observatories. The inferred physical quantities from modeling multiwavelength emission in the context of bremsstrahlung emission from the inner {approx}300 Multiplication-Sign 120 pc of the Galactic center are constrained to have the cosmic-ray ionization rate {approx}1-10 Multiplication-Sign 10{sup -15} s{sup -1}, molecular gas heating rate elevating the gas temperature to 75-200 K, fractional ionization of molecular gas 10{sup -6}-10{sup -5}, large-scale magnetic field 10-20 {mu}G, the density of diffuse and dense molecular gas {approx}100 and {approx}10{sup 3} cm{sup -3} over 300 pc and 50 pc path lengths, and the variability of Fe I K{alpha} 6.4 keV line emission on yearly timescales. Important implications of our study are that GeV electrons emitting in radio can explain the GeV {gamma}-rays detected by Fermi and that the cosmic-ray irradiation model, like the model of the X-ray irradiation triggered by past activity of Sgr A*, can also explain the origin of the variable 6.4 keV emission from Galactic center molecular clouds.

Yusef-Zadeh, F.; Roberts, D. A.; Royster, M. [Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208 (United States)] [Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208 (United States); Hewitt, J. W. [Code 662, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States)] [Code 662, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Wardle, M. [Department of Physics and Astronomy, and Research Center for Astronomy, Astrophysics and Astrophotonics, Macquarie University, Sydney, NSW 2109 (Australia)] [Department of Physics and Astronomy, and Research Center for Astronomy, Astrophysics and Astrophotonics, Macquarie University, Sydney, NSW 2109 (Australia); Tatischeff, V. [Center de Spectrometrie Nucleaire et de Spectrometrie de Massse, IN2P3/CNRS and Univ. Paris-Sud, F-91405 Orsay Campus (France)] [Center de Spectrometrie Nucleaire et de Spectrometrie de Massse, IN2P3/CNRS and Univ. Paris-Sud, F-91405 Orsay Campus (France); Cotton, W. [NRAO, 520 Edgemont Road, Charlottesville, VA 22903 (United States)] [NRAO, 520 Edgemont Road, Charlottesville, VA 22903 (United States); Uchiyama, H.; Nobukawa, M.; Tsuru, T. G. [Cosmic Ray Group, Physics, Kyoto University, Kitashirakawa-Oiwake-Cho, Sakyo, Kyoto 606-8502 (Japan)] [Cosmic Ray Group, Physics, Kyoto University, Kitashirakawa-Oiwake-Cho, Sakyo, Kyoto 606-8502 (Japan); Heinke, C. [Department of Physics, Room 238 CEB, University of Alberta, Edmonton, AB T6G 2G7 (Canada)] [Department of Physics, Room 238 CEB, University of Alberta, Edmonton, AB T6G 2G7 (Canada)

2013-01-01T23:59:59.000Z

57

Molecular biochemistry  

Science Journals Connector (OSTI)

... THIS text forms a very readable handbook which outlines the ... which outlines the fundamentals of electrostatic and dielectric theory on the one hand and of chemical bonding and molecular ...

B. Jennings

1978-09-07T23:59:59.000Z

58

Molecular Foundry  

NLE Websites -- All DOE Office Websites

Berkeley Lab Berkeley Lab A-Z Index Phone Book Jobs Search DOE Berkeley Lab Berkeley Lab A-Z Index Phone Book Jobs Search DOE About the Foundry What is the Molecular Foundry? Research Themes Foundry Careers Media Gallery Other User Facilities external link Contact Us Go News & Highlights Users People Facilities Imaging and Manipulation Nanofabrication Theory Inorganic Biological Organic NCEM external link Seminars & Events Publications The Molecular Foundry is a Department of Energy-funded nanoscience research facility that provides users from around the world with access to cutting-edge expertise and instrumentation in a collaborative, multidisciplinary environment. Call for Proposals: The next deadline for standard proposals is Through March 31, 2014 Find out more information about becoming a Molecular Foundry facilities User. 2013 Annual User Meeting Postponed - Date TBD

59

Mapping Protein Family Interactions: Intramolecular and Intermolecular Protein Family Interaction  

E-Print Network (OSTI)

Mapping Protein Family Interactions: Intramolecular and Intermolecular Protein Family Interaction of Biochemistry and Molecular Biology University College London Darwin Building, Gower Street London WC1E 6BT, UK: in multi-domain polypeptide chains, in multi-subunit proteins and in transient complexes between proteins

Teichmann, Sarah

60

Molecular nanostructure and nanotechnology  

Science Journals Connector (OSTI)

...Molecular nanostructure and nanotechnology compiled and edited by Chunli...Molecular nanostructure and nanotechnology Chunli Bai 1 Chen Wang 2...Molecular nanostructure and nanotechnology . This Theme Issue exemplifies...

2013-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

See the Foundry's full equipment list See the Foundry's full equipment list Organic and Macromolecular Synthesis Capabilities & Tools Major Instruments and Capabilities AB SCIEX TF4800 MALDI TOF-TOF Mass Spectrometer This instrument is the tandem time-of-flight mass spectrometer systems, providing the excellent level of molecular mass coverage in the range of molecular masses 500 and 150,000 Da, high throughput, and confidence in both qualitative and quantitative analyses. The analyzer combines all of the advantages of MALDI in a flexible, easy-to-use, ultra-high-performance mass spectrometer with all the advanced capabilities of software. On-axis laser provides high sensitivity to identify and quantitate low-abundance compounds in complex samples. High-resolution precursor ion selection lets

62

Crystal structure and interaction dependence of the crystal-melt interfacial free energy  

E-Print Network (OSTI)

We examine via molecular simulation the dependence of the crystal-melt interfacial free energy gamma on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, ...

Davidchack, R. L.; Laird, Brian Bostian

2005-03-01T23:59:59.000Z

63

Molecular Science Computing | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

Scientific Capabilities Molecular Science Computing Overview Cell Isolation and Systems Analysis Deposition and Microfabrication Mass Spectrometry Microscopy Molecular Science...

64

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

See the Foundry's full equipment list See the Foundry's full equipment list Nanofabrication Capabilities & Tools Major Capabilities: Instruments and Labs Zeiss Crossbeam 1540 EsB The Molecular Foundry Zeiss Cross-beam is one of the most versatile lithographic and inspection tools allowing fabrication of complex prototypes for nanoelectronics, nano-optical antenna, modifying scanning probe tips, rapid electrical contacting and many other applications. The 1500XB Cross Beam combines the Gemini field emission column (FESEM) with the Orsay Physics focused ion beam (FIB). In addition, the instrument offers a multi-channel gas injection system to allow ion and electron beam induced deposition (IBID and EBID) and chemically assisted ion beam etching (CAIBE). The tool can be used for lithographic patterning of materials or

65

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

Theory of Nanostructured Materials Theory of Nanostructured Materials The Theory of Nanostructured Materials Facility at the Molecular Foundry is focused on expanding our understanding of materials at the nanoscale. Our research connects the structural and dynamical properties of materials to their functions, such as electrical conductivity and storage, light-harvesting for electricity and fuel, or gas separation and sequestration. We develop and employ a broad range of tools, including advanced electronic-structure theory, excited-state methods, model Hamiltonians, and statistical mechanical models. This combination of approaches reveals how materials behave at the nanoscale, in pursuit of materials and devices that meet global energy and sustainability needs. Electronic structure of complex materials and interfaces for energy

66

Molecular Fundamentals of Enzyme Nanogels  

Science Journals Connector (OSTI)

Molecular Fundamentals of Enzyme Nanogels ... In addition to the H-bond, a static electronic force or hydrophobic interactions may also be anticipated to create a monomer?enzyme assembly and fabricate various enzyme nanogels and thus merit further efforts. ... Combinatorial approaches are increasingly applied in the design of robust immobilized enzymes by rational combination of fundamental immobilization techniques (i.e., non-covalent adsorption, covalent binding, entrapment, and encapsulation) or with other relevant technologies. ...

Jun Ge; Diannan Lu; Jun Wang; Ming Yan; Yunfeng Lu; Zheng Liu

2008-10-21T23:59:59.000Z

67

Modeling Molecular Dynamics from Simulations  

SciTech Connect

Many important processes in biology occur at the molecular scale. A detailed understanding of these processes can lead to significant advances in the medical and life sciences. For example, many diseases are caused by protein aggregation or misfolding. One approach to studying these systems is to use physically-based computational simulations to model the interactions and movement of the molecules. While molecular simulations are computationally expensive, it is now possible to simulate many independent molecular dynamics trajectories in a parallel fashion by using super- or distributed- computing methods such as Folding@Home or Blue Gene. The analysis of these large, high-dimensional data sets presents new computational challenges. In this seminar, I will discuss a novel approach to analyzing large ensembles of molecular dynamics trajectories to generate a compact model of the dynamics. This model groups conformations into discrete states and describes the dynamics as Markovian, or history-independent, transitions between the states. I will discuss why the Markovian state model (MSM) is suitable for macromolecular dynamics, and how it can be used to answer many interesting and relevant questions about the molecular system. I will also discuss many of the computational and statistical challenges in building such a model, such as how to appropriately cluster conformations, determine the statistical reliability, and efficiently design new simulations.

Hinrichs, Nina Singhal (University of Chicago) [University of Chicago

2009-01-28T23:59:59.000Z

68

Traffic of Molecular Motors  

E-Print Network (OSTI)

Molecular motors perform active movements along cytoskeletal filaments and drive the traffic of organelles and other cargo particles in cells. In contrast to the macroscopic traffic of cars, however, the traffic of molecular motors is characterized by a finite walking distance (or run length) after which a motor unbinds from the filament along which it moves. Unbound motors perform Brownian motion in the surrounding aqueous solution until they rebind to a filament. We use variants of driven lattice gas models to describe the interplay of their active movements, the unbound diffusion, and the binding/unbinding dynamics. If the motor concentration is large, motor-motor interactions become important and lead to a variety of cooperative traffic phenomena such as traffic jams on the filaments, boundary-induced phase transitions, and spontaneous symmetry breaking in systems with two species of motors. If the filament is surrounded by a large reservoir of motors, the jam length, i.e., the extension of the traffic jams is of the order of the walking distance. Much longer jams can be found in confined geometries such as tube-like compartments.

Stefan Klumpp; Melanie J. I. Müller; Reinhard Lipowsky

2005-12-06T23:59:59.000Z

69

Interactive Jobs  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Jobs Interactive Jobs Interactive Jobs Interactive Batch Jobs The login nodes on Genepool should not be used for heavy interactive work. These login nodes are shared amoungst all Genepool users so heavy CPU or memory usage will affect other Genepool users. 10 nodes have been reserved on Genepool for high priority and interactive work. Each user can use up to 2 slots at a time in the high priority queue. Use the qlogin command to run jobs interactively. The example below shows how to request an interactive session on Genepool . genepool:$~> qlogin -l high.c This will put you directly onto a node where you can do interactive work. kmfagnan@genepool01:~$ qlogin -l high.c Your job 1459021 ("QLOGIN") has been submitted waiting for interactive job to be scheduled ......

70

Molecular Science Computing | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Science Computing Overview Cell Isolation and Systems Analysis Deposition and Microfabrication Mass Spectrometry Microscopy Molecular Science Computing NMR and EPR...

71

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

Nanofabrication Nanofabrication Our facility strives to gain insight into fundamental nanofabrication processes, as well as the generation of structures that control light, electron, or energy flow, and how those, and other, nanoscale structures interact with light on ultrafast time scales. Measuring plasmonic structures High yield and performance optical transformers are fabricated by nanoimprint lithography for near-field probe and ultra-resolution sub-surface imaging (a). The new ultrafast laser lab uses second harmonic generation imaging to probe the plasmonic enhancement frequency response of these and other photonic and plasmonic structures. Integrating multi-modal optical devices A new analytical device has been developed that uses a fluidic channel to deliver a specific target to a plasmonic hot spot created by a nanoantenna

72

Heat flow in nonlinear molecular junctions  

E-Print Network (OSTI)

We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification. Based on analytically solvable models we derive an expression for the heat current that clearly reflects the interplay between anharmonic interactions, strengths of coupling to the thermal reservoirs, and junction asymmetry. This expression indicates that negative differential thermal conductance shows up when the molecule is strongly coupled to the thermal baths, even in the absence of internal molecular nonlinearities. In contrast, diode like behavior is expected for a highly anharmonic molecule with an inherent structural asymmetry. Anharmonic interactions are also necessary for manifesting Fourier type transport. We briefly present an extension of our model system that can lead to this behavior.

Dvira Segal

2005-12-22T23:59:59.000Z

73

Displacement Mechanism of Polymer Flooding by Molecular  

Science Journals Connector (OSTI)

Whether polymer flooding can enhance displacement efficiency or not is still a problem under debate. Laboratory experiment, numerical simulation and core data analysis are the commonly used means to study polymer flooding displacement efficiency. We discuss the limitations of these methods and employ molecular tribology to study the problem. The black–white ball action principle, i.e. the atom action model for describing the friction principle, is used to analyse the microscopic mechanism of oil displacement and describe the molecular interactions and displacement power during polymer flooding. Both tribology theory and dynamic rheological test show that molecular interactions during polymer flooding are bigger than that during water flooding. It is concluded that displacement efficiency of water flooding may be higher than that of polymer flooding at particular area; while polymer flooding can weaken the heterogeneity significantly, decrease ineffective injection and enhance the total displacement efficiency.

Yang Er-Long; Song Kao-Ping

2006-01-01T23:59:59.000Z

74

A molecular mechanics force field for lignin  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Molecular Mechanics Force Field for Lignin LOUKAS PETRIDIS, JEREMY C. SMITH Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 Received 14 February 2008; Revised 8 May 2008; Accepted 12 June 2008 DOI 10.1002/jcc.21075 Published online 1 August 2008 in Wiley InterScience (www.interscience.wiley.com). Abstract: A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded parameters are obtained by optimizing vibrational frequencies and normal modes. Finally, the force field is validated

75

EMSL - Molecular Science Computing  

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computing Resources and Techniques Molecular Science Computing - Sophisticated and integrated computational capabilities, including scientific consultants, software, Cascade...

76

Molecular vibration demonstrations  

Science Journals Connector (OSTI)

Molecular vibration demonstrations ... Two dynamic models that illustrate the normal-mode vibrations of the water and benzene molecules. ...

George Turrell; Robert Demol

1987-01-01T23:59:59.000Z

77

iscoverD COLLEGE OF AGRICULTURAL AND ENVIRONMENTAL SCIENCES The department strives to be the  

E-Print Network (OSTI)

, the beneficial interactions between microbes and plant roots, and the impacts of farming on soil biology study of the biology and ecology of soil microbes, plant-microbe interactions, and plant pathogens-microbe interactions and the development of innovative approaches to plant disease control. Faculty are international

Ferrara, Katherine W.

78

Engineering Molecular Transformations  

NLE Websites -- All DOE Office Websites (Extended Search)

Engineering Molecular Transformations for Sustainable Energy Conversion Matthew Neurock* Departments of Chemical Engineering and Chemistry, UniVersity of Virginia, CharlottesVille,...

79

Accelerated Molecular Dynamics Methods  

Energy.gov (U.S. Department of Energy (DOE))

This presentation on Accelerated Molecular Dynamics Methods was given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

80

Interacting Compasses  

Science Journals Connector (OSTI)

The use of multiple compasses to map and visualize magnetic fields is well-known. The magnetic field exerts a torque on the compasses aligning them along the lines of force. Some science museums show the field of a magnet using a table with many compasses in a closely packed arrangement. However the very interesting interactions that occur between the compasses themselves are frequently neglected. In this paper we describe demonstrations using arrays of compasses that show these interactions and model magnetic domains in ferromagnetic materials.

Héctor G. Riveros; Julián Betancourt

2009-01-01T23:59:59.000Z

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While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

CSMB | Center for Structural Molecular Biology | ORNL  

NLE Websites -- All DOE Office Websites (Extended Search)

CSMB CSMB Capabilities Working with CSMB Home | User Facilities | CSMB CSMB | Center for Structural Molecular Biology SHARE The Center for Structural Molecular Biology at ORNL is dedicated to developing instrumentation and methods for determining the 3-dimensional structures of proteins, nucleic acids (DNA/RNA) and their higher order complexes. The tools of the CSMB will help understand how these macromolecular systems are formed and how they interact with other systems in living cells. The focus of the CSMB is to bridge the information gap between cellular function and the molecular mechanisms that drive it. The suite of tools being developed by the CSMB includes: Bio-SANS, a Small-Angle Neutron Scattering (SANS) facility for biological samples, has been completed at the ORNL High-Flux Isotope

82

Molecular dynamics of LiF melting  

Science Journals Connector (OSTI)

We performed molecular-dynamics simulations of the melting and/or freezing of LiF. The simulations were done using the Tosi-Fumi model and our own model of interatomic interactions. The latter was verified by ab initio calculations of the equation of state for LiF. We show that the recent molecular-dynamics calculations by Boehler and co-workers are not adequate and their model for the interactions is not capable of providing melting temperatures in agreement with experiment. Our calculated pressure dependence of the melting temperatures gives valuable information. We found that the B1-B2 transition in LiF at around 1 Mbar removes the discrepancy between the diamond-anvil cell and shockwave melting temperatures. An explanation of the controversy between “low” and “high” melting temperatures obtained from diamond-anvil cell experiments is suggested.

A. B. Belonoshko; R. Ahuja; B. Johansson

2000-05-01T23:59:59.000Z

83

Molecular Cluster Perturbation Theory. I. Formalism  

E-Print Network (OSTI)

We present second-order molecular cluster perturbation theory (MCPT(2)), a methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new MCPT(2) framework uses coupled-cluster perturbation theory and an expansion in terms of molecular dimer interactions to obtain molecular wavefunctions that are infinite-order in both the electronic fluctuation operator and all possible dimer (and products of dimers) interactions. The MCPT(2) framework has been implemented in the new SIA/ACES parallel architecture, making use of the advanced dynamic memory control and fine grained parallelism to perform very large explicit molecular cluster calculations. To illustrate the power of this method, we have computed energy shifts and lattice site dipole moments via explicit calculation of the bulk system for the polar and non-polar configurations of solid hydrogen fluoride. The explicit lattice size without periodic boundary conditions was expanded up to 1,000 HF molecules, with 32,000 basis functions and 10,000 electrons. Our obtained HF lattice site dipole moments of 2.51 and 2.49 Debye (for the polar and non-polar configurations, respectively) are in good agreement with the existing literature values of 2.51 and 2.47.

Jason N. Byrd; Nakul Jindal; Robert W. Molt, Jr.; Rodney J. Bartlett; Beverly A. Sanders; Victor F. Lotrich

2014-09-06T23:59:59.000Z

84

Molecular potentials and relaxation dynamics  

SciTech Connect

The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X/sup 1/..sigma../sup +/ and a/sup 3/..sigma../sup +/ states of LiH, NaH, KH, RbH, and CsH and the X/sup 2/..sigma../sup +/ states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm/sup -1/ over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500/sup 0/K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy.

Karo, A.M.

1981-05-18T23:59:59.000Z

85

Radiation in molecular dynamic simulations  

SciTech Connect

Hot dense radiative (HDR) plasmas common to Inertial Confinement Fusion (ICF) and stellar interiors have high temperature (a few hundred eV to tens of keV), high density (tens to hundreds of g/cc) and high pressure (hundreds of Megabars to thousands of Gigabars). Typically, such plasmas undergo collisional, radiative, atomic and possibly thermonuclear processes. In order to describe HDR plasmas, computational physicists in ICF and astrophysics use atomic-scale microphysical models implemented in various simulation codes. Experimental validation of the models used to describe HDR plasmas are difficult to perform. Direct Numerical Simulation (DNS) of the many-body interactions of plasmas is a promising approach to model validation but, previous work either relies on the collisionless approximation or ignores radiation. We present a new numerical simulation technique to address a currently unsolved problem: the extension of molecular dynamics to collisional plasmas including emission and absorption of radiation. The new technique passes a key test: it relaxes to a blackbody spectrum for a plasma in local thermodynamic equilibrium. This new tool also provides a method for assessing the accuracy of energy and momentum exchange models in hot dense plasmas. As an example, we simulate the evolution of non-equilibrium electron, ion, and radiation temperatures for a hydrogen plasma using the new molecular dynamics simulation capability.

Glosli, J; Graziani, F; More, R; Murillo, M; Streitz, F; Surh, M

2008-10-13T23:59:59.000Z

86

Molecular Science Computing Policies | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

and Microfabrication Mass Spectrometry Microscopy Molecular Science Computing NMR and EPR Spectroscopy and Diffraction Subsurface Flow and Transport Molecular Science Computing...

87

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Electron Trapping by Molecular Vibration Print Wednesday, 27 April 2005 00:00 In photoelectron spectroscopy experiments performed at the...

88

Molecular heat pump  

E-Print Network (OSTI)

We propose a novel molecular device that pumps heat against a thermal gradient. The system consists of a molecular element connecting two thermal reservoirs that are characterized by different spectral properties. The pumping action is achieved by applying an external force that periodically modulates molecular levels. This modulation affects periodic oscillations of the internal temperature of the molecule and the strength of its coupling to each reservoir resulting in a net heat flow in the desired direction. The heat flow is examined in the slow and fast modulation limits and for different modulation waveforms, thus making it possible to optimize the device performance.

Dvira Segal; Abraham Nitzan

2005-10-11T23:59:59.000Z

89

Protein-protein interaction Functional Genomics  

E-Print Network (OSTI)

., (2007) Molecular Systems Biology ­ ~300 purifications · E. coli ­ Butland G et al., (2005) Nature ­ 857 ­ Krogan et al., (2006) · 547 complexes, 2600 bait protein, 4000 prey proteins · Human ­ Ewing RB et al of the effects of the individual strains · Highly functional interaction ­ Collins SR et al. (2007) Nature test

Spang, Rainer

90

Structural Molecular Biology, SSRL  

NLE Websites -- All DOE Office Websites (Extended Search)

Biological Small Angle X-ray Scattering Workshop The SSRL Structural Molecular Biology Group hosted a 3-day comprehensive workshop on the use of non-crystalline small-angle...

91

Theory of Molecular Machines. I. Channel Capacity of Molecular Machines  

E-Print Network (OSTI)

Theory of Molecular Machines. I. Channel Capacity of Molecular Machines running title: Channel Capacity of Molecular Machines Thomas D. Schneider version = 5.76 of ccmm.tex 2004 Feb 3 Version 5.67 was submitted 1990 December 5 Schneider, T. D. (1991). Theory of molecular machines. I. Channel capacity

Schneider, Thomas D.

92

Experimental Characterization and Molecular Study of Natural Gas Mixtures  

E-Print Network (OSTI)

for molecular interactions. Among these EoS, called generalized Van der Waals EoS, are: BACK (Boublic-Alder-Chen-Kresglewski,), PHCT (perturbed-hard-chain-theory), COR (chain of rotators), SAFT (statistical associated fluid theory) 25 and others 16. Although... for molecular interactions. Among these EoS, called generalized Van der Waals EoS, are: BACK (Boublic-Alder-Chen-Kresglewski,), PHCT (perturbed-hard-chain-theory), COR (chain of rotators), SAFT (statistical associated fluid theory) 25 and others 16. Although...

Cristancho Blanco, Diego Edison

2011-08-08T23:59:59.000Z

93

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions  

E-Print Network (OSTI)

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold Lithium or Rubidium atom and a Strontium ion are discussed, as well as the formation of stable molecular ions.

Mireille Aymar; Romain Guérout; Olivier Dulieu

2011-02-24T23:59:59.000Z

94

Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions  

SciTech Connect

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold lithium or rubidium atom and a strontium ion are discussed, as well as the formation of stable molecular ions.

Aymar, M.; Dulieu, O. [Laboratoire Aime Cotton, CNRS, UPR3321, Ba circumflex t. 505, Univ Paris-Sud, 91405 Orsay Cedex (France); Guerout, R. [Laboratoire Kastler-Brossel, CNRS, ENS, Univ Pierre et Marie Curie case 74, Campus Jussieu, F-75252 Paris Cedex 05 (France)

2011-08-14T23:59:59.000Z

95

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions  

E-Print Network (OSTI)

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold Lithium or Rubidium atom and a Strontium ion are discussed, as well as the formation of stable molecular ions.

Aymar, Mireille; Dulieu, Olivier

2011-01-01T23:59:59.000Z

96

trans Regulation of Cap-Independent Translation by a Viral Subgenomic RNA  

Science Journals Connector (OSTI)

...Biophys. Acta 1050: 167-173. 11 Di, R., S. P. Dinesh-Kumar, and W. A. Miller. 1993. Translational frameshifting...Mol. Plant-Microbe Interact. 6: 444-452. 12 Dinesh-Kumar, S. P., and W. A. Miller. 1993. Control of...

Ruizhong Shen; Aurélie M. Rakotondrafara; W. Allen Miller

2006-10-15T23:59:59.000Z

97

Atomic/Molecular-Level Simulations of LaserMaterials Interactions  

E-Print Network (OSTI)

- acter of the cascade of interrelated processes triggered by the laser excitation. These processes an increasingly important role in the investigation of complex and highly nonequilibrium processes involved in short-pulse laser processing and surface modification. This chapter provides an overview of recent

Zhigilei, Leonid V.

98

Molecular Interactions of Plutonium(VI) with SyntheticManganese...  

NLE Websites -- All DOE Office Websites (Extended Search)

Plutonium(VI) with Synthetic Manganese-Substituted Goethite. Abstract: Plutonium(VI) sorption on the surface of well-characterized synthetic manganese-substituted goethite...

99

Molecular Model for Astringency Produced by Polyphenol/ Protein Interactions  

E-Print Network (OSTI)

as it binds to the polyphenol, but the particle subsequently increases in size as EGCG is added because constituents of many foods and beverages, such as red wine and tea, because it is the astringency of the tannins in these beverages that gives them many of their desirable qualities. It is widely believed

Williamson, Mike P.

100

Nuclear Quadrupole Interaction in CsF  

Science Journals Connector (OSTI)

The electric resonance method of molecular beam spectroscopy has been used under high resolution conditions to study the rotational Stark spectrum of CsF for a single rotational state of the molecule, J=1. In this method polar molecules in a single rotational state and a particular state of space quantization are selected from a molecular beam by means of inhomogeneous electric fields which give the desired molecules a unique, sigmoid path in the apparatus. Changes in the beam intensity are observed when a change in the space quantization of the molecule is produced by an oscillating electric field transverse to a homogeneous, steady electric field. For weak electric fields the observed line widths agree well with the estimated uncertainty width of 10 kc/sec. At stronger fields inhomogeneities in the field cause a broadening of the lines. At sufficiently strong fields the spectrum for CsF contains several broad lines, each of which is due to transitions of molecules in a particular vibrational state. As the field strength is decreased the resolution improves and these lines reveal a complex fine structure, the principal features of which can be explained by the interaction of the electric quadrupole moment of the Cs nucleus, spin 7/2, with the molecular electrons and the F nucleus. The F nucleus, spin 1/2, has no quadrupole moment. A complete, quantitative explanation of the spectra requires the existence of a cosine type coupling between the nuclear spins and the molecular spin of the form cI·J, and a correction for the spin-spin interaction of the two nuclei. At weak fields a different type of spectrum appears, permitting an independent evaluation of the nuclear-molecular interactions. The data allows a determination of both the magnitude and sign of the interaction constants. The quadrupole interaction, defined by (e2q?Q2h), is (+0.310±0.002) mc/sec. The constants, ch, for the I·J interactions for F and Cs are, respectively, (+16±2) kc/sec and (0±1) kc/sec. The difference in the quadrupole interaction for the first two vibrational states is less than the experimental error; i.e., less than one percent. Application of the method to the measurement of various molecular constants is discussed briefly at the end of the paper.

J. W. Trischka

1948-10-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations  

SciTech Connect

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

Pan, Jianjun [University of South Florida, Tampa (USF)] [University of South Florida, Tampa (USF); Cheng, Xiaolin [ORNL] [ORNL; Monticelli, Luca [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France] [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France; Heberle, Frederick A [ORNL] [ORNL; Kucerka, Norbert [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,] [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,; Tieleman, D. Peter [University of Calgary, ALberta, Canada] [University of Calgary, ALberta, Canada; Katsaras, John [ORNL] [ORNL

2014-01-01T23:59:59.000Z

102

HNCO in molecular clouds  

SciTech Connect

In a survey of 18 molecular clouds, HNCO J/sub K/-1K1..-->..J'/sub K/'-1K'1 = 5/sub 05/..-->..4/sub 05/ and 4/sub 04/..-->..3/sub 03/ emission was etected in seven clouds, and possibly in one other. Emission in these transitions originates in high-density regions (n> or approx. =10/sup 6/ cm/sup -3/). The molecule's excitation requirements allow us to derive limits to excitation temperatures an optical depths. We discuss the possibility of clumping with respect to the beam and compare our results with data from other molecular species. The HNCO emission from Sgr A is an ordder of magnitude larger than the other detected sources as is the ratio ..delta..T +- /sub A/(HNCO 5/sub 05/..-->..4/sub 04/)/..delta..T +- /sub A/(C/sup 18/O 1..-->..0). HNCO is probably a constituent of most molecular clouds.

Jackson, J.M.; Armstrong, J.T.; Barrett, A.H.

1984-05-15T23:59:59.000Z

103

Design of hydrogen storage alloys with the aid of molecular orbital method  

Science Journals Connector (OSTI)

The electronic structures of hydrogen storage alloys are calculated by the DV-X? molecular orbital method. The results revealed that hydrogen interacts more strongly with hydride-non-forming ... La, Zr, Ti, Mg) i...

H Yukawa; M Takagi; M Morinaga

1999-08-01T23:59:59.000Z

104

The internal and translational energy dependence of molecular condensation coefficients: SF6 and CC&,  

E-Print Network (OSTI)

and the target surface since the gas-surface interaction potential is sampled by "single collision" scatteringThe internal and translational energy dependence of molecular condensation coefficients: SF6 and CC examine the internal and translational energy dependence of the molecular condensation probabilities

Mills, Allen P.

105

MOLECULARPHYSICS, 1981, VOL. 43, No. 5, 1035-1041 Surface tension of a molecular fluid  

E-Print Network (OSTI)

MOLECULARPHYSICS, 1981, VOL. 43, No. 5, 1035-1041 Surface tension of a molecular fluid Many body for surface tension in a dense molecular fluid with an arbitrary many body interaction. This formula reduces. These last two expressions are analogous to the simple fluid surface tension for- mulas of Jhon, Desai

Grant, Martin

106

Molecular Cell Tissue-Specific Splicing of Disordered  

E-Print Network (OSTI)

Molecular Cell Article Tissue-Specific Splicing of Disordered Segments that Embed Binding Motifs Rewires Protein Interaction Networks Marija Buljan,1,2,* Guilhem Chalancon,1 Sebastian Eustermann,1 Gunter diversity of proteins. Among alternatively spliced exons, tissue-specific exons play a critical role

Babu, M. Madan

107

Nano Research Kinetics of Molecular Recognition Mediated Nanoparticle  

E-Print Network (OSTI)

Nano Research Kinetics of Molecular Recognition Mediated Nanoparticle Self-Assembly Chinmay Soman1 the streptavidin-biotin interaction [9] 0078 Nano Res (2009) 2: 78 84 DOI 10.1007/s12274-009-9005-z Research Article #12;79Nano Res (2009) 2: 78 84 are incubated with specific antigens in a physiological buffer

108

The molecular universe  

Science Journals Connector (OSTI)

......astrochemistry. Molecules play a fundamental role in many regions...astronomical chemical engine would simply grind to...the difference between diesel and petrol engines...need a vast supply of fundamental data on atomic, molecular...come. Molecules play a fundamental role in many regions......

Helen J Fraser; Martin R S McCoustra; David A Williams

2002-04-01T23:59:59.000Z

109

POLYMERSYNTHESIS& MOLECULAR/SOLUTION  

E-Print Network (OSTI)

/POSTDOC 404 GRAD/POSTDOC 405 GRAD 406 DARKENEDROOM 419A MOLECULAR BIOLOGY 419 HOTLAB 422BA MICROBIOLOGY 422B memory Sachin Mali and Eric Ouellette, Ph.D. students (Gilbert Lab): Demo of Instron and research explanation Shiril Sivan, Ph.D. student (Gilbert Lab): Demonstration of Hirox microscope, and imaging

Mather, Patrick T.

110

2007 Archaea: Ecology, Metabolism and Molecular Biology  

SciTech Connect

The Archaea are a fascinating and diverse group of prokaryotic organisms with deep roots overlapping those of eukaryotes. The focus of this GRC conference, 'Archaea: Ecology Metabolism & Molecular Biology', expands on a number of emerging topics highlighting the evolution and composition of microbial communities and novel archaeal species, their impact on the environment, archaeal metabolism, and research that stems from sequence analysis of archaeal genomes. The strength of this conference lies in its ability to couple reputable areas with new scientific topics in an atmosphere of stimulating exchange. This conference remains an excellent opportunity for younger scientists to interact with world experts in this field.

Imke Schroeder

2008-09-18T23:59:59.000Z

111

Molecular Squares as Molecular Sieves: Size-Selective Transport Through  

E-Print Network (OSTI)

Molecular Squares as Molecular Sieves: Size-Selective Transport Through Porous-Membrane squaresº: cyclic structures typically featuring metal-ion cor- ners and difunctional bridging ligands processes: size-selective molecular transport from a guest-containing solution to one initially free

112

Evaluation of a locus of azeotropes by molecular simulation  

SciTech Connect

The technique proposed here for the evaluation of azeotrope lines by molecular simulation builds on ideas used to devise the Gibbs-Duhem integration (GDI) technique for evaluating phase equilibria by molecular simulation. Beginning with a known azeotropic state point, the method integrates a differential equation for the locus of azeotropes with a single semigrand-ensemble molecular simulation performed at each integration state point. Unlike the standard GDI method, fluctuation quantities are needed to conduct the integration. Although these quantities are measured less precisely than simple ensemble averages, the integration is not adversely affected by this difficulty. The method is demonstrated by applying to three model Lennard-Hones binaries. Among these mixtures in one in which the molecular diameter o one species is varied along the azeotrope line. This application shows how details of the intermolecular interactions affect azeotropic behavior. Such an understanding might be useful in formulating additives to break an azeotrope.

Pandit, S.P.; Kofke, D.A.

1999-10-01T23:59:59.000Z

113

Molecular Gas in Early-type Galaxies  

E-Print Network (OSTI)

toward the center (first seen in the molecular gas in A+3.4 Molecular Gas Mass . . . . . . .of the molecular gas . . . . . . . . . . 2.4.3 Mass of

Alatalo, Katherine Anne

2012-01-01T23:59:59.000Z

114

LINKER-FREE MOLECULAR WIRES  

Science Journals Connector (OSTI)

STRINGING CONJUGATED organic compounds between two electrodes via direct metal-carbon bonds rather than via linking groups will likely change the way molecular electronic circuits are “wired.” Although circuits made of molecular building blocks are not ...

LAUREN WOLF

2011-10-17T23:59:59.000Z

115

Viscosity-average molecular weight  

Science Journals Connector (OSTI)

n .... An averaged molecular weight for high polymers that relates most closely to measurements of dilute-solution viscosities ...

2007-01-01T23:59:59.000Z

116

Skipping toward Personalized Molecular Medicine  

Science Journals Connector (OSTI)

"Personalized molecular medicine." As with other catchy terms for big ideas, such as "reversing global warming" and "renewable energy," the concept of personalized molecular medicine is certainly important, but the path to achieving it is far from clear. When such phrases are considered, definitions... “Personalized molecular medicine.” As with other catchy terms for big ideas, such as “reversing global warming” and “renewable energy,” the concept of personalized molecular medicine is certainly important, but the path to achieving it is far from clear. ...

Hoffman E.P.

2007-12-27T23:59:59.000Z

117

NEWTON's Molecular Biology References  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Biology References Molecular Biology References Do you have a great reference link? Please click our Ideas page. Featured Reference Links: The Vitual Museum of Bacteria The Vitual Museum of Bacteria Visit the virtual museum of bacteria to learn more about bacteria and germs! This site brings together many links on bacteria, bacteriology, and related topics available on the web. It also provides crystal-clear information about many aspects of bacteria. The American Society of Cell Biology Cell Biology Educational Resources This site, sponsered by the American Society of Cell Biology, provides additional web links to everything from, general educational sites, to biology course materials, to teaching tools and more. National Center for Biotechnology Information National Center for Biotechnology Information

118

Molecular-beam scattering  

SciTech Connect

The molecular-beam technique has been used in three different experimental arrangements to study a wide range of inter-atomic and molecular forces. Chapter 1 reports results of a low-energy (0.2 kcal/mole) elastic-scattering study of the He-Ar pair potential. The purpose of the study was to accurately characterize the shape of the potential in the well region, by scattering slow He atoms produced by expanding a mixture of He in N/sub 2/ from a cooled nozzle. Chapter 2 contains measurements of the vibrational predissociation spectra and product translational energy for clusters of water, benzene, and ammonia. The experiments show that most of the product energy remains in the internal molecular motions. Chapter 3 presents measurements of the reaction Na + HCl ..-->.. NaCl + H at collision energies of 5.38 and 19.4 kcal/mole. This is the first study to resolve both scattering angle and velocity for the reaction of a short lived (16 nsec) electronic excited state. Descriptions are given of computer programs written to analyze molecular-beam expansions to extract information characterizing their velocity distributions, and to calculate accurate laboratory elastic-scattering differential cross sections accounting for the finite apparatus resolution. Experimental results which attempted to determine the efficiency of optically pumping the Li(2/sup 2/P/sub 3/2/) and Na(3/sup 2/P/sub 3/2/) excited states are given. A simple three-level model for predicting the steady-state fraction of atoms in the excited state is included.

Vernon, M.F.

1983-07-01T23:59:59.000Z

119

Magnetoelastic Interactions in Ionic ?-Electron Systems: Magnetogyration  

Science Journals Connector (OSTI)

The alkali hyperoxides A O2 exhibit elastic and magnetic interactions due to the nature of the diatomic molecule ion O2-. These anion sublattices represent simple magnetic spin-½ systems. In contrast to 3d- or 4f-electron systems, where magnetoelastic interactions induce magnetostriction, the (2p)?-electron system KO2 exhibits magnetogyration. A crystallographic phase transition involving a considerable change in the molecular orientation can be induced by an applied magnetic field. A theoretical model based on the exchange modulation produced by this reorientation describes the salient features.

M. A. Bösch; M. E. Lines; M. Labhart

1980-07-14T23:59:59.000Z

120

PDSF Interactive Batch Jobs  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Batch Jobs Running Interactive Batch Jobs You cannot login to the PDSF batch nodes directly but you can run an interactive session on a batch node using either qlogin...

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

A compact molecular beam machine  

SciTech Connect

We have developed a compact, low cost, modular, crossed molecular beam machine. The new apparatus utilizes several technological advancements in molecular beams valves, ion detection, and vacuum pumping to reduce the size, cost, and complexity of a molecular beam apparatus. We apply these simplifications to construct a linear molecular beam machine as well as a crossed-atomic and molecular beam machine. The new apparatus measures almost 50 cm in length, with a total laboratory footprint less than 0.25 m{sup 2} for the crossed-atomic and molecular beam machine. We demonstrate the performance of the apparatus by measuring the rotational temperature of nitric oxide from three common molecular beam valves and by observing collisional energy transfer in nitric oxide from a collision with argon.

Jansen, Paul [Vrije Universiteit, 1081 HV Amsterdam (Netherlands); Chandler, David W.; Strecker, Kevin E. [Sandia National Laboratories, Livermore, California 94551 (United States)

2009-08-15T23:59:59.000Z

122

Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate  

E-Print Network (OSTI)

Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol polyethylene comprising covalently bonded parallel chains with weak interchain interactions, and b reaction barriers.8 In a recent study of the interchain interactions in crystalline polyethylene PE ,9 we

123

Noble gas temperature control of metal clusters: A molecular dynamics study  

E-Print Network (OSTI)

Noble gas temperature control of metal clusters: A molecular dynamics study Jan Westergren a noble gas atmosphere. The simulations are performed using a many-body interaction scheme for the intra-cluster potential, while a pairwise Lennard-Jones potential is used to model the interaction between the noble gas

124

Transport of Molecular Motor Dimers in Burnt-Bridge Models  

E-Print Network (OSTI)

Dynamics of molecular motor dimers, consisting of rigidly bound particles that move along two parallel lattices and interact with underlying molecular tracks, is investigated theoretically by analyzing discrete-state stochastic continuous-time burnt-bridge models. In these models the motion of molecular motors is viewed as a random walk along the lattices with periodically distributed weak links (bridges). When the particle crosses the weak link it can be destroyed with a probability $p$, driving the molecular motor motion in one direction. Dynamic properties and effective generated forces of dimer molecular motors are calculated exactly as a function of a concentration of bridges $c$ and burning probability $p$ and compared with properties of the monomer motors. It is found that the ratio of the velocities of the dimer and the monomer can never exceed 2, while the dispersions of the dimer and the monomer are not very different. The relative effective generated force of the dimer (as compared to the monomer) also cannot be larger than 2 for most sets of parameters. However, a very large force can be produced by the dimer in the special case of $c=1/2$ for non-zero shift between the lattices. Our calculations do not show the significant increase in the force generated by collagenase motor proteins in real biological systems as predicted by previous computational studies. The observed behavior of dimer molecular motors is discussed by considering in detail the particle dynamics near burnt bridges.

Alexander Yu. Morozov; Anatoly B. Kolomeisky

2007-09-21T23:59:59.000Z

125

Structuring interactive TV documents  

Science Journals Connector (OSTI)

Interactive video technology is meant to support user-interaction with video in scene objects associated with navigation in video segments and access to text-based metadata. Interactive TV is one of the most important applications of this area, ... Keywords: MPEG-7, XLink, interactive TV, media descriptions, metadata

Rudinei Goularte; Edson dos Santos Moreira; Maria da Graça C. Pimentel

2003-11-01T23:59:59.000Z

126

Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from Nickel(II) Macrocycle and 1,3,5-Benzenetricarboxylate  

E-Print Network (OSTI)

Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from Nickel(II) Macrocycle and 130N6O2)]3[C6H3(COO)3]2,14H2O,2C5H5N (2), respec- tively, have been constructed by the self-assembly anti-ferromagnetic interactions between the S ) 1 Ni(II) paramagnetic centers. Introduction Self-assembled

Paik Suh, Myunghyun

127

Mysteries of 'molecular machines' revealed  

NLE Websites -- All DOE Office Websites (Extended Search)

companies and researchers to see the detailed inner workings of molecular machines. January 15, 2015 A picture of a membrane protein called cysZ determined with Phenix...

128

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Print In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally...

129

Optical Modulation of Molecular Conductance  

NLE Websites -- All DOE Office Websites (Extended Search)

Optical Modulation of Molecular Conductance Authors: Battacharyya, S., Kibel, A., Kodis, G., Liddell, P. A., Gervaldo, M., Gust, D., and Lindsay, S. Title: Optical Modulation of...

130

Time-Dependent Properties of Liquid Water:? A Comparison of Car?Parrinello and Born?Oppenheimer Molecular Dynamics Simulations  

Science Journals Connector (OSTI)

Time-Dependent Properties of Liquid Water:? A Comparison of Car?Parrinello and Born?Oppenheimer Molecular Dynamics Simulations ... Dynamical information of water interacting with its local environment can be gleaned from the vibrational power spectrum. ...

I-Feng W. Kuo; Christopher J. Mundy; Matthew J. McGrath; J. Ilja Siepmann

2006-07-27T23:59:59.000Z

131

Computational Studies in Molecular Geochemistry and Biogeochemistry  

SciTech Connect

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option facing the Department of Energy (DOE), from remediation technologies such as in situ bioremediation to evaluations of the safety of nuclear waste repositories. With this fact in mind, the DOE has recently sponsored a series of workshops on the development of a Strategic Simulation Plan on applications of high perform-ance computing to national problems of significance to the DOE. One of the areas selected for application was in the area of subsurface transport and environmental chemistry. Within the SSP on subsurface transport and environmental chemistry several areas were identified where applications of high performance computing could potentially significantly advance our knowledge of contaminant fate and transport. Within each of these areas molecular level simulations were specifically identified as a key capability necessary for the development of a fundamental mechanistic understanding of complex biogeochemical processes. This effort consists of a series of specific molecular level simulations and program development in four key areas of geochemistry/biogeochemistry (i.e., aqueous hydrolysis, redox chemistry, mineral surface interactions, and microbial surface properties). By addressing these four differ-ent, but computationally related, areas it becomes possible to assemble a team of investigators with the necessary expertise in high performance computing, molecular simulation, and geochemistry/biogeochemistry to make significant progress in each area. The specific targeted geochemical/biogeochemical issues include: Microbial surface mediated processes: the effects of lipopolysacchardies present on gram-negative bacteria. Environmental redox chemistry: Dechlorination pathways of carbon tetrachloride and other polychlorinated compounds in the subsurface. Mineral surface interactions: Describing surfaces at multiple scales with realistic surface functional groups Aqueous Hydrolysis Reactions and Solvation of Highly Charged Species: Understanding the formation of polymerized species and ore formation under extreme (Hanford Vadose Zone and geothermo) conditions. By understanding on a fundamental basis these key issues, it is anticipated that the impacts of this research will be extendable to a wide range of biogeochemical issues. Taken in total such an effort truly represents a “Grand Challenge” in molecular geochemistry and biogeochemistry.

Felmy, Andrew R.; Bylaska, Eric J.; Dixon, David A.; Dupuis, Michel; Halley, James W.; Kawai, R.; Rosso, Kevin M.; Rustad, James R.; Smith, Paul E.; Straatsma, TP; Voth, Gregory A.; Weare, John H.; Yuen, David A.

2006-04-18T23:59:59.000Z

132

Theory of Sorption Hysteresis in Nanoporous Solids: II. Molecular condensation  

E-Print Network (OSTI)

Motivated by the puzzle of sorption hysteresis in Portland cement concrete or cement paste, we develop in Part II of this study a general theory of vapor sorption and desorption from nanoporous solids, which attributes hysteresis to hindered molecular condensation with attractive lateral interactions. The classical mean-field theory of van der Waals is applied to predict the dependence of hysteresis on temperature and pore size, using the regular solution model and gradient energy of Cahn and Hilliard. A simple "hierarchical wetting" model for thin nanopores is developed to describe the case of strong wetting by the first monolayer, followed by condensation of nanodroplets and nanobubbles in the bulk. The model predicts a larger hysteresis critical temperature and enhanced hysteresis for molecular condensation across nanopores at high vapor pressure than within monolayers at low vapor pressure. For heterogeneous pores, the theory predicts sorption/desorption sequences similar to those seen in molecular dynami...

Bazant, Martin Z

2011-01-01T23:59:59.000Z

133

REVIEW ARTICLE Taming molecular beams  

E-Print Network (OSTI)

REVIEW ARTICLE Taming molecular beams The motion of neutral molecules in a beam can be manipulated time-varying fields can be used to decelerate or accelerate beams of molecules to any desired velocity. We review the possibilities that this molecular-beam technology offers, ranging from ultrahigh

Loss, Daniel

134

A molecular-thermodynamic framework for asphaltene-oil equilibria  

SciTech Connect

Asphaltene precipitation is a perennial problem in production and refinery of crude oils. To avoid precipitation, it is useful to predict the solubility of asphaltenes in petroleum liquids as a function of temperature, pressure and liquid-phase composition. In the molecular-thermodynamic model presented here, both asphaltenes and resins are represented by pseudo-pure components, and all other components in the solution are represented by a continuous medium which affects interactions among asphaltene and resin particles. The effect of the medium on asphaltene-asphaltene, resin-asphaltene, resin-resin pair interactions is taken into account through its density and molecular-dispersion properties. To obtain expressions for the chemical potential of asphaltene and for the osmotic pressure of an asphaltene-containing solution, the authors use the integral theory of fluids coupled with the SAFT model to allow for asphaltene aggregation and for adsorption of resin on asphaltene particles. With these expressions, a variety of experimental observations can be explained including the effects of temperature, pressure and composition on the phase behavior of asphaltene-containing fluids. For engineering application, the molecular parameters in this model must be correlated to some macroproperties of oil such as density and molecular weight. When such correlations are established, it will be possible to calculate asphaltene-precipitation equilibria at a variety of conditions for realistic systems.

Wu, J.; Prausnitz, J.M. [Univ. of California, Berkeley, CA (United States). Dept. of Chemical Engineering]|[Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.; Firoozabadi, A. [Reservoir Engineering Research Inst., Palo Alto, CA (United States)

1997-02-01T23:59:59.000Z

135

Interaction networks: From protein functions to drug discovery. A review  

E-Print Network (OSTI)

-IMAG Laboratory, TIMB Team, faculté de médecine, 38706 La Tronche cedex, France Received 22 September 2008 on protein functions, signalling and metabolic pathways, and physiological processes, unraveled the molecular (interactome, transcriptome, phenome, localization) to switch from static to dynamic interaction networks

Thierry-Mieg, Nicolas

136

RKKY interaction in graphene  

Science Journals Connector (OSTI)

We consider RKKY interaction between two magnetic impurities in graphene. The consideration is based on the perturbation theory for the thermodynamic potential in the imaginary time representation. We analyze the symmetry of the RKKY interaction on the bipartite lattice at half filling. Our analytical calculation of the interaction is based on direct evaluation of real space spin susceptibility.

E. Kogan

2011-09-19T23:59:59.000Z

137

Quintessence with Yukawa Interaction  

E-Print Network (OSTI)

We consider a quintessence model for dark energy interacting with dark matter via a Yukawa interaction. To put constraints on this model we use the CMB measurements from the Planck satellite together with BAO, SNIa and $H_0$ data. We conclude that this is a viable model and an appropriate scalar potential can favor the interacting scenario.

Costa, André A; Abdalla, E

2014-01-01T23:59:59.000Z

138

DISCOVERY OF THE PIGTAIL MOLECULAR CLOUD IN THE GALACTIC CENTER  

SciTech Connect

This paper reports the discovery of a helical molecular cloud in the central molecular zone (CMZ) of our Galaxy. This 'pigtail' molecular cloud appears at (l, b, V{sub LSR}) {approx_equal} (-0.{sup 0}7, + 0.{sup 0}0, - 70 to -30 km s{sup -1}), with a spatial size of {approx}20 Multiplication-Sign 20 pc{sup 2} and a mass of (2-6) Multiplication-Sign 10{sup 5} M{sub Sun }. This is the third helical gaseous nebula found in the Galactic center region to date. Line intensity ratios indicate that the pigtail molecular cloud has slightly higher temperature and/or density than the other normal clouds in the CMZ. We also found a high-velocity wing emission near the footpoint of this cloud. We propose a formation model of the pigtail molecular cloud. It might be associated with a magnetic tube that is twisted and coiled because of the interaction between clouds in the innermost x{sub 1} orbit and ones in the outermost x{sub 2} orbit.

Matsumura, Shinji; Oka, Tomoharu; Tanaka, Kunihiko [Institute of Science and Technology, Keio University, 3-14-1 Hiyoshi, Yokohama, Kanagawa 223-8522 (Japan); Nagai, Makoto [Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571 (Japan); Kamegai, Kazuhisa [Institute of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba (Japan); Hasegawa, Tetsuo [Joint ALMA Observatory, El Golf 40, Piso 18, Las Condes, Santiago (Chile)

2012-09-01T23:59:59.000Z

139

Coordinated Research Projects of the IAEA Atomic and Molecular Data Unit  

SciTech Connect

The IAEA Atomic and Molecular Data Unit is dedicated to the provision of databases for atomic, molecular and plasma-material interaction (AM/PMI) data that are relevant for nuclear fusion research. IAEA Coordinated Research Projects (CRPs) are the principal mechanism by which the Unit encourages data evaluation and the production of new data. Ongoing and planned CRPs on AM/PMI data are briefly described here.

Braams, B. J.; Chung, H.-K. [Nuclear Data Section, NAPC Division, International Atomic Energy Agency, P. O. Box 100, Vienna International Centre, A-1400 Vienna (Austria)

2011-05-11T23:59:59.000Z

140

Femtosecond Raman induced polarization spectroscopy studies of coherent rotational dynamics in molecular fluids  

SciTech Connect

We develop a polarization-sensitive femtosecond pump probe technique, Raman induced polarization spectroscopy (RIPS), to study coherent rotation in molecular fluids. By observing the collisional dephasing of the coherently prepared rotational states, we are able to extract information concerning the effects of molecular interactions on the rotational motion. The technique is quite sensitive because of the zero background detection method, and is also versatile due to its nonresonant nature.

Morgen, M.M. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; [Lawrence Berkeley National Lab., CA (United States)

1997-05-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

Accelerated Molecular Dynamics Simulation of Thermal Desorption.  

E-Print Network (OSTI)

??Desorption is a process ubiquitous in phenomena involving surfaces. However, it has rarely been simulated on the molecular level. Molecular dynamics simulation can provide the… (more)

Becker, Kelly

2008-01-01T23:59:59.000Z

142

PDSF Interactive Nodes  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive (login) Nodes Interactive (login) Nodes Interactive (login) Nodes There are 4 interactive nodes at PDSF, pdsf[1-4].nersc.gov, that should be accessed via ssh to pdsf.nersc.gov. These are the gateways to accessing the rest of PDSF. Users can submit batch jobs as well as view and manipulate their files and directories from the interactive nodes. The configuration of the interactive nodes is shown in the table below. Processor Clock Speed (GHz) Architecture Cores Total Memory (GB) Scratch Space (GB) Intel Xeon X5650 2.67 x86_64 12 47 184 Because these nodes are shared by many users anything disruptive you might do affects not only your work but their work, too. Please take a look at the Best Practices page for guidance about what you should and should not do on the interactive nodes.

143

Atomic hydrogen interactions with amorphous carbon thin films Bhavin N. Jariwala,1  

E-Print Network (OSTI)

Atomic hydrogen interactions with amorphous carbon thin films Bhavin N. Jariwala,1 Cristian V-scale interactions of H atoms with hydrogenated amorphous carbon a-C:H films were identified using molecular dynamics through a detailed analysis of the MD trajectories. The MD simulations showed that hydrogenation occurs

Ciobanu, Cristian

144

Molecular Modeling at Plastic Recycling  

Science Journals Connector (OSTI)

The possibility to model the new materials from recycled post industrial polymer rejects by molecular modeling methods was investigated by comparison of the results obtained from the simulation process and the experiments.

Laura Martinelli; Sabino Sinesi; Alessio Baron Toaldo; Maurizio Fermeglia; Paola Posocco; Tomasz Szczurek; Marek Kozlowski

2007-01-01T23:59:59.000Z

145

Molecular Imaging Applications in Nanomedicine  

Science Journals Connector (OSTI)

The purpose of this article is to explore how molecular imaging techniques can be used as useful adjunts in the development of “nanomedicine” and in personalizing treatment of patients....

King C.P. Li; Sunil D. Pandit; Samira Guccione…

2004-06-01T23:59:59.000Z

146

Steric effects in molecular adsorption  

SciTech Connect

The results of a molecular beam surface scattering experiment with preferentially orientated NO on Ag(111) are given. In adsorption molecules oriented with the O end towards the surface have a larger trapping probability.

Tenner, M.G.; Kuipers, E.W.; Kleyn, A.W.; Stolte, S.

1988-11-15T23:59:59.000Z

147

Size-exclusion chromatography system for macromolecular interaction analysis  

DOE Patents (OSTI)

A low pressure, microcomputer controlled system employing high performance liquid chromatography (HPLC) allows for precise analysis of the interaction of two reversibly associating macromolecules such as proteins. Since a macromolecular complex migrates faster than its components during size-exclusion chromatography, the difference between the elution profile of a mixture of two macromolecules and the summation of the elution profiles of the two components provides a quantifiable indication of the degree of molecular interaction. This delta profile is used to qualitatively reveal the presence or absence of significant interaction or to rank the relative degree of interaction in comparing samples and, in combination with a computer simulation, is further used to quantify the magnitude of the interaction in an arrangement wherein a microcomputer is coupled to analytical instrumentation in a novel manner.

Stevens, Fred J. (Downers Grove, IL)

1988-01-01T23:59:59.000Z

148

PDSF Interactive Batch Jobs  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Batch Jobs Interactive Batch Jobs Running Interactive Batch Jobs You cannot login to the PDSF batch nodes directly but you can run an interactive session on a batch node using either qlogin or qsh. This can be useful if you are doing something that is potentially disruptive or if the interactive nodes are overloaded. qlogin will give you an interactive session in the same window as your original session on PDSF, however, you must have your ssh keys in place. Due to system limitations there is a small (but important) difference in the user environment you get when you use qlogin. When you receive a shell prompt with qlogin, your CHOS environment is not set up for you. In order to set up the CHOS environment of your choice you will need to manually chos into the chos environment of your choice:

149

Coherence Controlled Soliton Interactions  

Science Journals Connector (OSTI)

We demonstrate theoretically and subsequently observe in experiment a novel type of soliton interaction when a pair of closely spaced spatial optical solitons as a whole is made partially incoherent. We explain how the character of the soliton interaction can be controlled by the total partial incoherence, and show a possibility to change the soliton interaction from attractive to repulsive, or vice versa, near a certain threshold in the coherence parameter.

Ting-Sen Ku; Ming-Feng Shih; Andrey A. Sukhorukov; Yuri S. Kivshar

2005-02-18T23:59:59.000Z

150

Beam-Bem interactions  

SciTech Connect

In high energy storage-ring colliders, the nonlinear effect arising from beam-beam interactions is a major source that leads to the emittance growth, the reduction of beam life time, and limits the collider luminosity. In this paper, two models of beam-beam interactions are introduced, which are weak-strong and strong-strong beam-beam interactions. In addition, space-charge model is introduced.

Kim, Hyung Jin; /Fermilab

2011-12-01T23:59:59.000Z

151

Interactive Television News.  

E-Print Network (OSTI)

??We design and evaluate a way to modify television news to make it interactive for viewers. We allow them to get more of what they… (more)

Bunn, Derek L.

2010-01-01T23:59:59.000Z

152

Tuning Structural and Mechanical Properties of Two-Dimensional Molecular Crystals: The Roles of Carbon Side Chains  

SciTech Connect

A key requirement for the future applicability of molecular electronics devices is a resilience of their properties to mechanical deformation. At present, however, there is no fundamental understanding of the origins of mechanical properties of molecular films. Here we use quinacridone, which possesses flexible carbon side chains, as a model molecular system to address this issue. Eight molecular configurations with different molecular coverage are identified by scanning tunneling microscopy. Theoretical calculations reveal quantitatively the roles of different molecule-molecule and molecule-substrate interactions and predict the observed sequence of configurations. Remarkably, we find that a single Young's modulus applies for all configurations, the magnitude of which is controlled by side chain length, suggesting a versatile avenue for tuning not only the physical and chemical properties of molecular films but also their elastic properties.

Cun, Huanyao (HY) [Institute of Physics, Chinese Academy of Science; Wang, Yeliang (YL) [Institute of Physics, Chinese Academy of Science; Du, S X [Chinese Academy of Sciences; Zhang, Lei [Institute of Physics, Chinese Academy of Science; Zhang, Lizhi [Institute of Physics, Chinese Academy of Science; Yang, Bing [Institute of Physics, Chinese Academy of Science; He, Xiaobo [Institute of Physics, Chinese Academy of Science; Wang, Yue [Jilin University, Changchun; Zhu, Xueyan [Chinese Academy of Sciences; Yuan, Quanzi [Chinese Academy of Sciences; Zhao, Ya-Pu [Chinese Academy of Sciences; Ouyang, Min [University of Maryland; Hofer, Werner A. [University of Liverpool; Pennycook, Stephen J [ORNL; Gao, Hong-jun [Institute of Physics, Chinese Academy of Science

2012-01-01T23:59:59.000Z

153

Molecular handling of photosynthetic proteins for molecular assembly construction  

Science Journals Connector (OSTI)

Methods of constructing proteins were examined with special reference to the molecular assembly using photosynthetic \\{RCs\\} as membrane proteins. Molecular assemblies at the interfaces were studied by LB films, adsorption to the surface and reconstitution into liposomes and bilayer lipid membranes. The applications of biological specific ligands (recognition and binding), combinatorial chemical method, 2-D and 3-D order array assemblies and modification of protein molecules to make fusion proteins, as well as physical methods of manipulation of molecules by AFM tips and electric fields were reviewed.

Jun Miyake; Masayuki Hara

1997-01-01T23:59:59.000Z

154

New Insights into Hydrogen Bonding and Stacking Interactions in Cellulose  

SciTech Connect

In this quantum chemical study, we explore hydrogen bonding (H-bonding) and stacking interactions in different crystalline cellulose allomorphs, namely cellulose I and cellulose IIII. We consider a model system representing a cellulose crystalline core, made from six cellobiose units arranged in three layers with two chains per layer. We calculate the contributions of intrasheet and intersheet interactions to the structure and stability in both cellulose I and cellulose IIII crystalline cores. Reference structures for this study were generated from molecular dynamics simulations of water-solvated cellulose I and IIII fibrils. A systematic analysis of various conformations describing different mutual orientations of cellobiose units is performed using the hybrid density functional theory (DFT) with the M06-2X with 6-31+G (d, p) basis sets. We dissect the nature of the forces that stabilize the cellulose I and cellulose IIII crystalline cores and quantify the relative strength of H-bonding and stacking interactions. Our calculations demonstrate that individual H-bonding interactions are stronger in cellulose I than in cellulose IIII. We also observe a significant contribution from cooperative stacking interactions to the stabilization of cellulose I . In addition, the theory of atoms-in-molecules (AIM) has been employed to characterize and quantify these intermolecular interactions. AIM analyses highlight the role of nonconventional CH O H-bonding in the cellulose assemblies. Finally, we calculate molecular electrostatic potential maps for the cellulose allomorphs that capture the differences in chemical reactivity of the systems considered in our study.

Langan, Paul [ORNL

2011-01-01T23:59:59.000Z

155

Towards interactive smart spaces  

Science Journals Connector (OSTI)

Recently, we have been witnessing how various social applications and networking services are being integrated more deeply into our daily lives. Until now, social interaction has been attributed exclusively to humans, while resources and the smart space ... Keywords: Context-Awareness, Knowledge-Based Systems, Smart Spaces, Social Interaction

Ekaterina Gilman; Oleg Davidyuk; Xiang Su; Jukka Riekki

2013-01-01T23:59:59.000Z

156

Multiple time step integrators in ab initio molecular dynamics  

SciTech Connect

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

Luehr, Nathan; Martínez, Todd J. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States) [Department of Chemistry, Stanford University, Stanford, California 94305 (United States); The PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Markland, Thomas E. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)] [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

2014-02-28T23:59:59.000Z

157

The Entire Molecular Biology Archive  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Biology Archives Molecular Biology Archives Molecular Biology, Since May 2000 Table of Contents: Blood pH and Oxygen DNA Extraction Flesh Eating Bacteria Amino Acid Differences Lyme Disease Effects Vinegar and Alcohol Mosquito and Blood Caffeine and Smoking Bread Mold and pH Hemocyanin and Hemerythrin Hodospin Man-made Bacteria Pregnancy Tips mRNA Killing Bacteria Gram Stain Milk Bacteria Denatured Protein Pseudmands Bacteria Nucleotide Order Bacteria Resistance Albinism Genes DNA Healing Re-constitution of Proteins H. pylori and Multiple sclerosis Smallest Organism Sugars and Fats Bacteria Systematics Slow Regeneration Media Cultures Butter and Bacteria AIDS and Survival in Air Cell Intelligence Giardia gingivalis Meat Bacteria Pus and Immune Cells Chalones Culture of T. ferrooxisans Amphibian E. coli

158

Gas-Phase Molecular Dynamics  

NLE Websites -- All DOE Office Websites (Extended Search)

Gas-Phase Molecular Dynamics Gas-Phase Molecular Dynamics The Gas-Phase Molecular Dynamics Group is dedicated to developing and applying spectroscopic and theoretical tools to challenging problems in chemical physics related to reactivity, structure, dynamics and kinetics of transient species. Recent theoretical work has included advances in exact variational solution of vibrational quantum dynamics, suitable for up to five atoms in systems where large amplitude motion or multiple strongly coupled modes make simpler approximations inadequate. Other theoretical work, illustrated below, applied direct dynamics, quantum force trajectory calculations to investigate a series of reactions of the HOCO radical. The potential energy surface for the OH + CO/ H + CO2 reaction, showing two barriers (TS1 and TS2) and the deep HOCO well along the minimum energy pathway. The inset figure shows the experimental and calculated reactivity of HOCO with selected collision partners. See J.S. Francisco, J.T. Muckerman and H.-G. Yu, "HOCO radical chemistry,"

159

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Print Electron Trapping by Molecular Vibration Print In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally thought to be forbidden can in fact be excited in conjunction with certain types of molecular vibrations. Specifically, they found that when the symmetry of a linear triatomic molecule is broken by asymmetric vibrational modes, photoelectrons can become temporarily trapped by the molecule before ultimately escaping, giving rise to a broad feature in the photoelectron spectrum known as a shape resonance. This process represents a novel type of symmetry-breaking phenomenon that has not been observed previously but appears to be widespread. Such coupling between electronic motion and nuclear motion becomes increasingly important as scientists learn more about the geometry and dynamics of novel chemical structures such as those found in nanodevices and transient chemical species, and the results have implications for studies that use photoelectron spectroscopy as a diagnostic tool.

160

Atomic, Molecular & Optical Sciences  

NLE Websites -- All DOE Office Websites (Extended Search)

Atomic, Molecular and Optical Sciences Atomic, Molecular and Optical Sciences The goal of the program is to understand the structure and dynamics of atoms and molecules using photons and ions as probes. The current program is focussed on studying inner-shell photo-ionization and photo-excitation of atoms and molecules, molecular orientation effects in slow collisions, slowing and cooling molecules, and X-ray photo-excitation of laser-dressed atoms. The experimental and theoretical efforts are designed to break new ground and to provide basic knowledge that is central to the programmatic goals of the Department of Energy (DOE). Unique LBNL facilities such as the Advanced Light Source (ALS), the ECR ion sources at the 88-inch cyclotron, and the National Energy Research Scientific Computing Center (NERSC) are

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Print Electron Trapping by Molecular Vibration Print In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally thought to be forbidden can in fact be excited in conjunction with certain types of molecular vibrations. Specifically, they found that when the symmetry of a linear triatomic molecule is broken by asymmetric vibrational modes, photoelectrons can become temporarily trapped by the molecule before ultimately escaping, giving rise to a broad feature in the photoelectron spectrum known as a shape resonance. This process represents a novel type of symmetry-breaking phenomenon that has not been observed previously but appears to be widespread. Such coupling between electronic motion and nuclear motion becomes increasingly important as scientists learn more about the geometry and dynamics of novel chemical structures such as those found in nanodevices and transient chemical species, and the results have implications for studies that use photoelectron spectroscopy as a diagnostic tool.

162

Molecular-thermodynamic framework for asphaltene-oil equilibria  

SciTech Connect

Asphaltene precipitation is a perennial problem in producing and refining crude oils. To avoid precipitation, it is useful to know the solubility of asphaltenes in petroleum liquids as a function of temperature, pressure and liquid-phase composition. In the novel molecular-thermodynamic framework presented here, both asphaltenes and resins are represented by pseudo-pure components while all other components in the solution are represented by a continuous medium that affects interactions among asphaltene and resin particles. The effect of the medium on asphaltene-asphaltene, resin-asphaltene, resin-resin pair interactions is taken into account through its density and dispersion-force properties. To obtain expressions for the chemical potential of asphaltene and for the osmotic pressure of an asphaltene-containing solution, the SAFT model is used in the framework of McMillan-Mayer theory, which considers hard-sphere repulsive, association and dispersion-force interactions. By assuming that asphaltene precipitation is a liquid-liquid equilibrium process, a variety of experimental observations can be explained, including effects of temperature, pressure, and composition on the phase behavior of asphaltene-containing fluids. For practical quantitative applications, the model outlined here requires molecular parameters that must be estimated from a few experimental data.

Wu, J.; Prausnitz, J.M. [Univ. of California, Berkeley, CA (United States). Dept. of Chemical Engineering] [Univ. of California, Berkeley, CA (United States). Dept. of Chemical Engineering; [Lawrence Berkeley National Lab., CA (United States); Firoozabadi, A. [Reservoir Engineering Research Inst., Palo Alto, CA (United States)] [Reservoir Engineering Research Inst., Palo Alto, CA (United States)

1998-05-01T23:59:59.000Z

163

Symmetry and dynamics of molecular rotors in amphidynamic molecular crystals  

Science Journals Connector (OSTI)

...axial symmetry order Cn represented with a heavy line with the enclosure formed by their close...Nano & Molecular Medicine, University of Missouri-Columbia...20 g of a 60% dispersion in mineral oil) in 500 mL of 1,2-dimethoxyethane...

Steven D. Karlen; Horacio Reyes; R. E. Taylor; Saeed I. Khan; M. Frederick Hawthorne; Miguel A. Garcia-Garibay

2010-01-01T23:59:59.000Z

164

Double rotation NMR studies of zeolites and aluminophosphate molecular sieves  

SciTech Connect

Goal is to study the organization and structures of guest atoms and molecules and their reactions on internal surfaces within pores of zeolites and aluminophosphate molecular sieves. {sup 27}Al and {sup 23}Na double rotation NMR (DOR) is used since it removes the anisotropic broadening in NMR spectra of quadrupolar nuclei, thus increasing resolution. This work concentrates on probing aluminum framework atoms in aluminophosphate molecular sieves and sodium extra framework cations in porous aluminosilicates. In aluminophosphates, ordering and electronic environments of the framework {sup 27}Al nuclei are modified upon adsorption of water molecules within the channels; a relation is sought between the sieve channel topology and the organization of adsorbed water, as well as the interaction between the Al nuclei and the water molecules. Extra framework Na{sup +} cations are directly involved in adsorption processes and reactions in zeolite cavities.

Jelinek, R. [California Univ., Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States)

1993-07-01T23:59:59.000Z

165

Touch & Interact: touch-based interaction with a tourist application  

Science Journals Connector (OSTI)

Touch & Interact is an interaction technique which combines mobile phones and public displays. The motivation for the project is to overcome the intrinsic output limitations of mobile phones. Touch & Interact extends the phone output to a public display ... Keywords: dynamic display, mobile interaction, touch & interact

Robert Hardy; Enrico Rukzio

2008-09-01T23:59:59.000Z

166

Molecular-level computational investigation of shock-wave mitigation capability of polyurea  

E-Print Network (OSTI)

.g., those generated as a result of blast-wave impact). By analyzing molecular- level interactions-level material models). Extension of these relations into the ``weak-shock'' regime of interest from the traumatic brain injury prevention point of view is also discussed. Introduction Within this study, advanced

Grujicic, Mica

167

Molecular Self-Assembly of Jointed Molecules on a Metallic Substrate: From Single Molecule to Monolayer**  

E-Print Network (OSTI)

Molecular Self-Assembly of Jointed Molecules on a Metallic Substrate: From Single Molecule molecules adsorbed on metallic substrates. In this situation, self-assembled structures can be understood in relative simple terms considering molecule-molecule versus molecule-substrate interactions. In contrast

Paris-Sud XI, Université de

168

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Electron Trapping by Molecular Vibration Electron Trapping by Molecular Vibration Print Wednesday, 27 April 2005 00:00 In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally thought to be forbidden can in fact be excited in conjunction with certain types of molecular vibrations. Specifically, they found that when the symmetry of a linear triatomic molecule is broken by asymmetric vibrational modes, photoelectrons can become temporarily trapped by the molecule before ultimately escaping, giving rise to a broad feature in the photoelectron spectrum known as a shape resonance. This process represents a novel type of symmetry-breaking phenomenon that has not been observed previously but appears to be widespread. Such coupling between electronic motion and nuclear motion becomes increasingly important as scientists learn more about the geometry and dynamics of novel chemical structures such as those found in nanodevices and transient chemical species, and the results have implications for studies that use photoelectron spectroscopy as a diagnostic tool.

169

Fundamental Interactions | U.S. DOE Office of Science (SC)  

Office of Science (SC) Website

Fundamental Interactions Fundamental Interactions Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Scientific Highlights Reports & Activities Principal Investigators' Meetings BES Home Research Areas Fundamental Interactions Print Text Size: A A A RSS Feeds FeedbackShare Page Research emphasis is placed on structural and dynamical studies of atoms, molecules, and nanostructures, and the description of their interactions in full quantum detail, with the aim of providing a complete understanding of reactive chemistry in the gas phase, condensed phase, and at interfaces. Novel sources of photons, electrons, and ions are used to probe and control atomic, molecular, and nanoscale matter. Ultrafast optical and x-ray

170

Biological Interactions and Dynamics  

NLE Websites -- All DOE Office Websites (Extended Search)

PNNL-20717 Biological Interactions and Dynamics Science Theme Advisory Panel (BID-STAP) May 2011 Report: September 2011 Prepared for the U.S. Department of Energy's Office of...

171

Strongly interacting Fermi gases  

E-Print Network (OSTI)

Strongly interacting gases of ultracold fermions have become an amazingly rich test-bed for many-body theories of fermionic matter. Here we present our recent experiments on these systems. Firstly, we discuss high-precision ...

Bakr, W.

172

Interactions V3 Composite  

NLE Websites -- All DOE Office Websites (Extended Search)

Physics Physics The science of matter, space and time INTERACTIONS The science of matter, space and time High Energy Physics is the Science of Interactions s "Since we (and everything in the universe) are made mostly of empty space, and even particles of matter are just vibrating chunks of energy, what is it that makes us essentially us? It's all about relationships-the way the particles and forces interact. It's all of a piece, a tapestry of relationships woven in space and time." -K.C. Cole, science writer, Los Angeles Times " Every cubic inch of space is a miracle." -Walt Whitman The deepest secrets of the universe The science of matter, space and time INTERACTIONS: Unlocking the deepest secrets of the universe s What is the universe made of ?

173

Measuring Neutrino Interactions  

NLE Websites -- All DOE Office Websites (Extended Search)

Measuring Neutrino Interactions with MiniBooNE R. Tayloe for the MiniBooNE collaboration Physics Department, Indiana University Bloomington, IN 47405, USA Abstract. The MiniBooNE...

174

Quantum Theory of Chiral Interactions in Cholesteric Liquid Crystals  

E-Print Network (OSTI)

We study the effective chiral interaction between molecules arising from quantum dispersion interactions within a model in which a) the dominant excited states of a molecule form a band whose width is small compared to the average excitation energy and b) biaxial orientational correlation between adjacent molecules can be neglected. Previous treatments of quantum chiral interactions were based on a multipole expansion of the intermolecular interaction. However, because real liquid crystals are composed of elongated molecules, we utilize an expansion in terms of only coordinates transverse to the long molecular axes. We identify two distinct physical limits depending on whether one or both of the interacting molecules are excited in the virtual state. When both molecules are excited, our results are similar to those found previously by van der Meer et al. Previously unidentified terms in which only one molecule is excited involve the interactions of local dipole moments, which exist even when the global dipole moment of the molecule vanishes. We present analytic and numerical results for helical molecules. Our results do not indicate whether the dominant chiral interaction in cholesterics results from quantum or from steric interactions.

A. S. Issaenko; A. B. Harris; T. C. Lubensky

1998-10-15T23:59:59.000Z

175

Human-machine interactions  

SciTech Connect

Digital technology utilizing a cognitive model based on human naturalistic decision-making processes, including pattern recognition and episodic memory, can reduce the dependency of human-machine interactions on the abilities of a human user and can enable a machine to more closely emulate human-like responses. Such a cognitive model can enable digital technology to use cognitive capacities fundamental to human-like communication and cooperation to interact with humans.

Forsythe, J. Chris (Sandia Park, NM); Xavier, Patrick G. (Albuquerque, NM); Abbott, Robert G. (Albuquerque, NM); Brannon, Nathan G. (Albuquerque, NM); Bernard, Michael L. (Tijeras, NM); Speed, Ann E. (Albuquerque, NM)

2009-04-28T23:59:59.000Z

176

Nanoplasmonic molecular ruler for nuclease activity and DNA footprinting  

DOE Patents (OSTI)

This invention provides a nanoplasmonic molecular ruler, which can perform label-free and real-time monitoring of nucleic acid (e.g., DNA) length changes and perform nucleic acid footprinting. In various embodiments the ruler comprises a nucleic acid attached to a nanoparticle, such that changes in the nucleic acid length are detectable using surface plasmon resonance. The nanoplasmonic ruler provides a fast and convenient platform for mapping nucleic acid-protein interactions, for nuclease activity monitoring, and for other footprinting related methods.

Chen, Fanqing Frank; Liu, Gang L; Lee, Luke P

2013-10-29T23:59:59.000Z

177

The Development of New User REsearch Capabilities in Environmental Molecular Science  

NLE Websites -- All DOE Office Websites (Extended Search)

0654 0654 PNNL-16054 1 The Development of New User Research Capabilities in Environmental Molecular Science: Workshop Report Held August 1-2, 2006 W.R. Wiley Environmental Molecular Sciences Laboratory Richland, WA Executive Summary On August 1, and 2, 2006, 104 scientists representing 40 institutions including 24 Universities and 5 National Laboratories gathered at the W.R. Wiley Environmental Molecular Sciences Laboratory, a National scientific user facility, to outline important science challenges for the next decade and identify major capabilities needed to pursue advanced research in the environmental molecular sciences. EMSL's four science themes served as the framework for the workshop. The four science themes are 1) Biological Interactions and Interfaces, 2) Geochemistry/Biogeochemistry and Surface

178

Cavity-enhanced field-free molecular alignment at high repetition rate  

E-Print Network (OSTI)

Extreme ultraviolet frequency combs are a versatile tool with applications including precision measurement, strong-field physics, and solid-state physics. Here we report on an application of extreme ultraviolet frequency combs and their driving lasers to studying strong-field effects in molecular systems. We perform field-free molecular alignment and high-order hamonic generation with aligned molecules in a gas jet at 154 MHz repetition rate using a high-powered optical frequency comb inside a femtosecond enhancement cavity. The cavity-enhanced system provides means to reach suitable intensities to study field-free molecular alignment and enhance the observable effects of the molecule-field interaction. We observe modulations of the driving field, arising from the nature of impulsive stimulated Raman scattering responsible for coherent molecular rotations. We foresee impact of this work on the study of molecule-based strong-field physics, with improved precision and a more fundamental understanding of the int...

Benko, Craig; Allison, Thomas K; Labaye, François; Ye, Jun

2015-01-01T23:59:59.000Z

179

Argonne Chemical Sciences & Engineering - People - Fundamental Interactions  

NLE Websites -- All DOE Office Websites (Extended Search)

Fundamental Interactions Fundamental Interactions Atomic, Molecular, and Optical Physics Linda Young, Argonne Distinguished Fellow and Group Leader phone: 630/252-8878, fax: 630/252-6210, e-mail: young@anl.gov Ph.D., Chemical Physics, University of California, Berkeley Ultrafast x-ray and laser science Strong-field control of x-ray processes Atomic and molecular behavior in strong-electromagnetic fields Precision measurements in atom traps Robert W. Dunford, Physicist phone: 630/252-4052, fax: 630/252-2864, email: dunford@anl.gov Ph.D., Physics, University of Michigan Experimental atomic physics Elliot Kanter, Physicist phone: 630/252-4050, fax: 630/252-2864, e-mail: kanter@anl.gov Bertold Krässig, Physicist phone 630/252-9230, fax 630/252-6210, e-mail kraessig@anl.gov Ph.D. / Dr. Rer. Nat., Physics, University of Freiburg, Germany

180

BE.442 Molecular Structure of Biological Materials, Fall 2005  

E-Print Network (OSTI)

Basic molecular structural principles of biological materials. Molecular structures of various materials of biological origin, including collagen, silk, bone, protein adhesives, GFP, self-assembling peptides. Molecular ...

Zhang, Shuguang, Dr.

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

Institute for Molecular Engineering | Argonne National Laboratory  

NLE Websites -- All DOE Office Websites (Extended Search)

Learn more about the Institute for Molecular Engineering. Learn more about the Institute for Molecular Engineering. When completed in early 2015, the William Eckhardt Research Center at the University of Chicago will be the home of the Institute of Molecular Engineering. Institute for Molecular Engineering The new Institute for Molecular Engineering explores innovative technologies that address fundamental societal problems through advances in nanoscale manipulation and design at a molecular scale. Addressing Societal Problems with Molecular Science With renowned scientists from around the world, the Institute for Molecular Engineering is defining a nascent field of study that has the potential to address fundamental problems of societal import. The Institute was created in partnership with the University of Chicago and builds on the tradition

182

How to Calculate Molecular Column Density  

E-Print Network (OSTI)

The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we describe the basic physics behind the radiative and collisional excitation of molecules and the radiative transfer of their emission, we derive a general expression for the molecular column density. As the calculation of the molecular column density involves a knowledge of the molecular energy level degeneracies, rotational partition functions, dipole moment matrix elements, and line strengths, we include generalized derivations of these molecule-specific quantities. Given that approximations to the column density equation are often useful, we explore the optically thin, optically thick, and low-frequency limits to our derived general molecular column density relation. We also evaluate the limitations of the common assumption that the molecular excitation temperature is con...

Mangum, Jeffrey G

2015-01-01T23:59:59.000Z

183

14th international symposium on molecular beams  

SciTech Connect

This report discusses research being conducted with molecular beams. The general topic areas are as follows: Clusters I; reaction dynamics; atomic and molecular spectroscopy; clusters II; new techniques; photodissociation dynamics; and surfaces.

Not Available

1992-01-01T23:59:59.000Z

184

14th international symposium on molecular beams  

SciTech Connect

This report discusses research being conducted with molecular beams. The general topic areas are as follows: Clusters I; reaction dynamics; atomic and molecular spectroscopy; clusters II; new techniques; photodissociation & dynamics; and surfaces.

Not Available

1992-09-01T23:59:59.000Z

185

Challenges for molecular neuroimaging with MRI  

E-Print Network (OSTI)

Magnetic resonance (MRI)-based molecular imaging methods are beginning to have impact in neuroscience. A growing number of molecular imaging agents have been synthesized and tested in vitro, but so far relatively few have ...

Lelyveld, Victor S.

186

Single molecule measurements and molecular motors  

Science Journals Connector (OSTI)

...Hideyuki Okano and Atsushi Iriki Single molecule measurements and molecular motors...Suita, Osaka 565-0871, Japan Single molecule imaging and manipulation are...machines like molecular motors. The single molecule measurements allow a dynamic...

2008-01-01T23:59:59.000Z

187

Chiral Interactions and Structures  

E-Print Network (OSTI)

The chiral structure of liquid crystalline phases arises due to the intrinsic chirality of the constituent mesogens. While it is seemingly straightforward to quantify the macroscopic chirality by using, for instance, the cholesteric pitch or the optical rotatory power, it is not as simple to quantify the chirality of a single molecule. I will discuss a systematic quantification of molecular chirality and show how the resulting chiral parameters may be used to predict macroscopic chiral structure.

Randall D. Kamien

1999-08-19T23:59:59.000Z

188

Heat Transfer between Two Nanoparticles Through Near Field Interaction  

Science Journals Connector (OSTI)

We introduce a thermal conductance by using the fluctuation-dissipation theorem to analyze the heat transfer between two nanoparticles separated by a submicron distance. Using either a molecular dynamics technique or a model based on the Coulomb interaction between fluctuating dipoles, we derive the thermal conductance. Both models agree for distances larger than a few diameters. For separation distances smaller than the particle diameter, we find a transition regime characterized by a thermal conductance larger than the contact conductance.

Gilberto Domingues; Sebastian Volz; Karl Joulain; Jean-Jacques Greffet

2005-03-02T23:59:59.000Z

189

Phaser.MRage: automated molecular replacement  

Science Journals Connector (OSTI)

The functionality of the molecular-replacement pipeline phaser.MRage is introduced and illustrated with examples.

Bunk?czi, G.

2013-10-18T23:59:59.000Z

190

Energy dissipation in bio molecular machines  

E-Print Network (OSTI)

Energy dissipation in bio molecular machines Thesis for the degree of Philosophiae Doctor Trondheim applied to molecular machines and energy trans- duction and dissipation in these. The main result to include heat effects. This framework is general and can be applied to other molecular machines as well

Kjelstrup, Signe

191

Interacting With the Pharmaceutical Industry  

E-Print Network (OSTI)

INTERACTING WITH THE PHARMACEUTICAL INDUSTRY Stephen R.to interactions with the pharmaceutical industry! This is ancome from the pharmaceutical industry. It is also reality

Hayden, Stephen R

2003-01-01T23:59:59.000Z

192

Surprising Quasiparticle Interactions in Graphene  

NLE Websites -- All DOE Office Websites (Extended Search)

Surprising Quasiparticle Interactions in Graphene Surprising Quasiparticle Interactions in Graphene Print Wednesday, 31 October 2007 00:00 Until now, the world's electronics have...

193

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor  

Science Journals Connector (OSTI)

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor ... The potential energy surfaces of the ground electronic state (S0) and the first singlet excited state (S1) are explored by semiempirical quantum-chemical calculations using the orthogonalization-corrected OM2 Hamiltonian in combination with a multireference configuration interaction (MRCI) treatment. ... Photoswitching of simple photochromic molecules attracts substantial attention because of its possible role in future photon-driven molecular electronics. ...

Andranik Kazaryan; Zhenggang Lan; Lars V. Schäfer; Walter Thiel; Michael Filatov

2011-05-24T23:59:59.000Z

194

Molecular Ecology NCGR May 2003 Physiology and Molecular Ecology of Synechococcus WH8102  

E-Print Network (OSTI)

Molecular Ecology NCGR May 2003 1 Physiology and Molecular Ecology of Synechococcus WH8102 DOE is to provide a summary of the literature on the physiology and molecular ecology of bacteria and in particular to be a comprehensive review. Excellent current detailed reviews are available on the physiology and molecular ecology

195

Molecular Science Computing: 2010 Greenbook  

SciTech Connect

This 2010 Greenbook outlines the science drivers for performing integrated computational environmental molecular research at EMSL and defines the next-generation HPC capabilities that must be developed at the MSC to address this critical research. The EMSL MSC Science Panel used EMSL’s vision and science focus and white papers from current and potential future EMSL scientific user communities to define the scientific direction and resulting HPC resource requirements presented in this 2010 Greenbook.

De Jong, Wibe A.; Cowley, David E.; Dunning, Thom H.; Vorpagel, Erich R.

2010-04-02T23:59:59.000Z

196

Dike/Drift Interactions  

SciTech Connect

This report presents and documents the model components and analyses that represent potential processes associated with propagation of a magma-filled crack (dike) migrating upward toward the surface, intersection of the dike with repository drifts, flow of magma in the drifts, and post-magma emplacement effects on repository performance. The processes that describe upward migration of a dike and magma flow down the drift are referred to as the dike intrusion submodel. The post-magma emplacement processes are referred to as the post-intrusion submodel. Collectively, these submodels are referred to as a conceptual model for dike/drift interaction. The model components and analyses of the dike/drift interaction conceptual model provide the technical basis for assessing the potential impacts of an igneous intrusion on repository performance, including those features, events, and processes (FEPs) related to dike/drift interaction (Section 6.1).

E. Gaffiney

2004-11-23T23:59:59.000Z

197

Neutron-Neutron Interaction  

Science Journals Connector (OSTI)

The present status of the problem of charge dependence is discussed. The information about the neutron-neutron interaction derived from the two-neutron system, three-nucleon systems, final-state interactions in multiparticle reactions, and peripheral processes is critically evaluated. The experimental data indicate the breakdown of charge independence by about 3-5%. Evidence concerning the violation of charge symmetry is inconclusive, but it seems that most of the data are consistent with the assumption that charge symmetry is satisfied within 0.5-1%. The most suitable studies which might improve the knowledge of the neutron-neutron forces are indicated.

IVO ŠLAUS

1967-07-01T23:59:59.000Z

198

Theory of Sorption Hysteresis in Nanoporous Solids: II. Molecular condensation  

E-Print Network (OSTI)

Motivated by the puzzle of sorption hysteresis in Portland cement concrete or cement paste, we develop in Part II of this study a general theory of vapor sorption and desorption from nanoporous solids, which attributes hysteresis to hindered molecular condensation with attractive lateral interactions. The classical mean-field theory of van der Waals is applied to predict the dependence of hysteresis on temperature and pore size, using the regular solution model and gradient energy of Cahn and Hilliard. A simple "hierarchical wetting" model for thin nanopores is developed to describe the case of strong wetting by the first monolayer, followed by condensation of nanodroplets and nanobubbles in the bulk. The model predicts a larger hysteresis critical temperature and enhanced hysteresis for molecular condensation across nanopores at high vapor pressure than within monolayers at low vapor pressure. For heterogeneous pores, the theory predicts sorption/desorption sequences similar to those seen in molecular dynamics simulations, where the interfacial energy (or gradient penalty) at nanopore junctions acts as a free energy barrier for snap-through instabilities. The model helps to quantitatively understand recent experimental data for concrete or cement paste wetting and drying cycles and suggests new experiments at different temperatures and humidity sweep rates.

Martin Z. Bazant; Zdenek P. Bazant

2011-11-21T23:59:59.000Z

199

Visible and invisible molecular gas in collisional debris of galaxies  

E-Print Network (OSTI)

Molecular gas has been searched for and found in unexpectedly large quantities in some collisional debris of interacting galaxies: HI-rich tidal tails, bridges and collisional rings. It was so far observed through millimeter observations of the CO line and detected towards or near regions of star-formation associated to dense condensations of the atomic hydrogen. The discovery of cool H2 at distances greater than 50 kpc from the parent (colliding) galaxies, whereas the external disk of spirals is generally considered to be CO-poor, raised question on its origin and favored the hypothesis of a local production out of collapsed HI clouds. However recent observations of a diffuse CO component along tidal debris have challenged this idea. Another recent puzzle is the measurement in the collisional debris of two interacting systems and four recycled objects of a missing mass, whereas no dark matter is expected there. One debated interpretation is that this unseen component is cold, "invisible" molecular gas initially present in the disk of spirals.

Pierre-Alain Duc

2007-10-02T23:59:59.000Z

200

Being Interactive Services and  

E-Print Network (OSTI)

for engineering software and more than sufficient justification for all the inter- est in services. AlthoughBeing Interactive Services and Situations 4 SEPTEMBER · OCTOBER 2001 http the Editor in Chief ... F orget objects. The killer buzzword of our era is now services. And who isn

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

The Digital Interactive Video  

E-Print Network (OSTI)

The Digital Interactive Video Exploration and Reflection (Diver) system lets users create virtual pathways through existing video content using a virtual camera and an annotation window for commentary repurposing, and discussion. W ith the inexorable growth of low-cost consumer video elec- tronics

Paris-Sud XI, Université de

202

Interaction with deformable displays  

Science Journals Connector (OSTI)

Technological developments in display technologies allow us to explore the design of mobile devices that extend beyond the rigid, flat screen surfaces with which we are familiar. The next generation mobile devices will instead include deformable displays ... Keywords: deformable displays, display surfaces, interaction, shape-changing displays

Jason Alexander; Johan Kildal; Kasper Hornbaek; Viljakaisa Aaltonen; Andrés Lucero; Sriram Subramanian

2012-09-01T23:59:59.000Z

203

Being Interactive Health Care  

E-Print Network (OSTI)

Being Interactive Treating Health Care T he numbers are staggering. In a chilling report, the U care, training staff, and accrediting staff and health-care facilities, which involve determin- ing.ahrq.gov/clinic/ptsafety/summary.htm). Pressures on Health Care To come up with a credible approach for improv- ing patient safety, we need

204

Heterogeneous Nuclear Ribonucleoprotein A2 Participates in the Replication of Japanese Encephalitis Virus through an Interaction with Viral Proteins and RNA  

Science Journals Connector (OSTI)

...1 November 2011 research-article Virus-Cell...Interactions Heterogeneous Nuclear Ribonucleoprotein...Molecular Virology, Research Institute for Microbial...Virology 2 Global COE Program, Research Institute for Microbial...identified heterogeneous nuclear ribonucleoprotein...

Hiroshi Katoh; Yoshio Mori; Hiroto Kambara; Takayuki Abe; Takasuke Fukuhara; Eiji Morita; Kohji Moriishi; Wataru Kamitani; Yoshiharu Matsuura

2011-08-24T23:59:59.000Z

205

Steven Weinberg, Weak Interactions, and Electromagnetic Interactions  

NLE Websites -- All DOE Office Websites (Extended Search)

Steven Weinberg and Steven Weinberg and Weak and Electromagnetic Interactions Resources with Additional Information Steven Weinberg Courtesy Dr. Steven Weinberg Steven "Weinberg is a professor of physics and astronomy at UT [The University of Texas] Austin and is founding director of the Theory Group in the College of Natural Sciences. [He is] well known for his development of a field theory that unifies the electromagnetic and weak nuclear forces, and for other major contributions to physics and cosmology ... Weinberg's work has been honored with numerous prizes, including the Nobel Prize in Physics in 1979 and the National Medal of Science in 1991. Weinberg is the author of the prize-winning book The First Three Minutes: A Modern View of the Origin of the Universe (which has been translated into 22 foreign languages) as well as Gravitation and Cosmology, The Discovery of Subatomic Particles, Dreams of a Final Theory and The Quantum Theory of Fields. ... Weinberg was the recipient of the Scientist as Poet prize from Rockefeller University for "extraordinary achievements in conveying - with passionate clarity - the ideas, history, explanatory power and aesthetic dimensions of fundamental physics." The citation mentioned two of Weinberg's books.

206

2012 MOLECULAR AND IONIC CLUSTERS GORDON RESEARCH CONFERENCE, JANUARY 29 - FEBRUARY 3, 2012  

SciTech Connect

The Gordon Research Conference on 'Molecular and Ionic Clusters' focuses on clusters, which are the initial molecular species found in gases when condensation begins to occur. Condensation can take place solely from molecules interacting with each other, mostly at low temperatures, or when molecules condense around charged particles (electrons, protons, metal cations, molecular ions), producing ion molecule clusters. These clusters provide models for solvation, allow a pristine look at geometric as well as electronic structures of molecular complexes or matter in general, their interaction with radiation, their reactivity, their thermodynamic properties and, in particular, the related dynamics. This conference focuses on new ways to make clusters composed of different kinds of molecules, new experimental techniques to investigate the properties of the clusters and new theoretical methods with which to calculate the structures, dynamical motions and energetics of the clusters. Some of the main experimental methods employed include molecular beams, mass spectrometry, laser spectroscopy (from infrared to XUV; in the frequency as well as the time domain) and photoelectron spectroscopy. Techniques include laser absorption spectroscopy, laser induced fluorescence, resonance enhanced photoionization, mass-selected photodissociation, photofragment imaging, ZEKE photoelectron spectroscopy, etc. From the theoretical side, this conference highlights work on potential surfaces and measurable properties of the clusters. The close ties between experiment, theory and computation have been a hallmark of the Gordon Research Conference on Molecular and Ionic Clusters. In the 2012 meeting, we plan to have sessions that will focus on topics including: (1) The use of cluster studies to probe fundamental phenomena; (2) Finite size effects on structure and thermodynamics; (3) Intermolecular forces and cooperative effects; (4) Molecular clusters as models for solvation; and (5) Studies of clusters at XUV light sources.

Anne McCoy

2012-02-03T23:59:59.000Z

207

MIXING OF CLUMPY SUPERNOVA EJECTA INTO MOLECULAR CLOUDS  

SciTech Connect

Several lines of evidence, from isotopic analyses of meteorites to studies of the Sun's elemental and isotopic composition, indicate that the solar system was contaminated early in its evolution by ejecta from a nearby supernova. Previous models have invoked supernova material being injected into an extant protoplanetary disk, or isotropically expanding ejecta sweeping over a distant (>10 pc) cloud core, simultaneously enriching it and triggering its collapse. Here, we consider a new astrophysical setting: the injection of clumpy supernova ejecta, as observed in the Cassiopeia A supernova remnant, into the molecular gas at the periphery of an H II region created by the supernova's progenitor star. To track these interactions, we have conducted a suite of high-resolution (1500{sup 3} effective) three-dimensional numerical hydrodynamic simulations that follow the evolution of individual clumps as they move into molecular gas. Even at these high resolutions, our simulations do not quite achieve numerical convergence, due to the challenge of properly resolving the small-scale mixing of ejecta and molecular gas, although they do allow some robust conclusions to be drawn. Isotropically exploding ejecta do not penetrate into the molecular cloud or mix with it, but, if cooling is properly accounted for, clumpy ejecta penetrate to distances {approx}10{sup 18} cm and mix effectively with large regions of star-forming molecular gas. In fact, the {approx}2 M{sub Sun} of high-metallicity ejecta from a single core-collapse supernova is likely to mix with {approx}2 Multiplication-Sign 10{sup 4} M{sub Sun} of molecular gas material as it is collapsing. Thus, all stars forming late ( Almost-Equal-To 5 Myr) in the evolution of an H II region may be contaminated by supernova ejecta at the level {approx}10{sup -4}. This level of contamination is consistent with the abundances of short-lived radionuclides and possibly some stable isotopic shifts in the early solar system and is potentially consistent with the observed variability in stellar elemental abundances. Supernova contamination of forming planetary systems may be a common, universal process.

Pan Liubin; Desch, Steven J.; Scannapieco, Evan; Timmes, F. X. [School of Earth and Space Exploration, Arizona State University, P.O. Box 871404, Tempe, AZ 85287-1404 (United States)

2012-09-01T23:59:59.000Z

208

Molecular Design of Crosslinked Copolymers  

E-Print Network (OSTI)

is also shown to be an e ective optimization method. iii Acknowledgements This project was funded by NIH grants R13-DK069504-03 and NIH/NIDCR grant DE014392 (PI: Spencer). I would like to thank Dr. Spencer, Dr. Ye, and Dr. Park for helping me understand... polymer network makes devel- opment of quantitative structure property relations (QSPRs) di cult. Much of the current molecular design research focuses on relatively simple molecules, for which de- terministic optimization algorithms can be applied...

Eslick, John

2009-01-01T23:59:59.000Z

209

Fundamental Vibration of Molecular Hydrogen  

Science Journals Connector (OSTI)

The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2×10-4??cm-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is derived from the combination difference between electronic excitation from the X1?g+, v=0, and v=1 levels to a common EF1?g+, v=0 level. Agreement within 1? between the experimental result and a full ab initio calculation provides a stringent test of quantum electrodynamics in a chemically bound system.

G. D. Dickenson; M. L. Niu; E. J. Salumbides; J. Komasa; K. S. E. Eikema; K. Pachucki; W. Ubachs

2013-05-08T23:59:59.000Z

210

Interaction Region Papers  

NLE Websites -- All DOE Office Websites (Extended Search)

IR (Interaction Region) Magnets with Ramesh Gupta IR (Interaction Region) Magnets with Ramesh Gupta as the major author (unless noted): R. Gupta, et. al, "React & Wind Nb3Sn Common Coil Dipole", ASC 2006, August 27- September 1, 2006 in Seattle, WA, USA . *** Click Here for Talk ***. R. Gupta, "Modular Design and Modular Program for High Gradient Quadrupoles", ASC 2006, August 27- September 1, 2006 in Seattle, WA, USA. *** Click Here for Poster ***. Racetrack Magnet Designs and Technologies, WAMDO@CERN, April 2-6, 2006 (Click here for the oral presentation). R. Gupta, et. al, "Optimization of Open Midplane Dipole Design for LHC IR Upgrade," Presented at the 2005 Particle Accelerator Conference, Knoxville, TN, USA (2005). *** Click Here for Poster *** R. Gupta, et al., “Open Midplane Dipole Design for LHC IR

211

Magnetism of Interacting Donors  

Science Journals Connector (OSTI)

The magnetic susceptibility of donor centers in semiconductors is calculated for the case of small interactions between closely adjacent donors. A hydrogenic model is assumed for the donor centers. The random distribution of the centers, as well as the variation of the energy of interaction with separation distance of pairs of donors, is taken into consideration. A twofold modification to the Curie law (which is correct for independent donors) is predicted by the resulting expression, namely, a curvature as well as a decrease of the slope of the Curie plot of the susceptibility versus inverse temperature. Both of these effects increase with the donor density, becoming appreciable in silicon with 1017-1018 donors/cm3 and in germanium in the range around 1016 donors/cm3. The theory is in good agreement with results of measurements.

E. Sonder and H. C. Schweinler

1960-03-01T23:59:59.000Z

212

Molecular Components of Catalytic Selectivity  

SciTech Connect

Selectivity, that is, to produce one molecule out of many other thermodynamically feasible product molecules, is the key concept to develop 'clean manufacturing' processes that do not produce byproducts (green chemistry). Small differences in potential energy barriers for elementary reaction steps control which reaction channel is more likely to yield the desired product molecule (selectivity), instead of the overall activation energy for the reaction that controls turnover rates (activity). Recent studies have demonstrated the atomic- or molecular-level tailoring of parameters such as the surface structures of active sites that give rise to nanoparticle size and shape dependence of turnover rates and reaction selectivities. Here, we highlight seven molecular components that influence reaction selectivities. These include: surface structure, adsorbate-induced restructuring, adsorbate mobility, reaction intermediates, surface composition, charge transport, and oxidation states for model metal single crystal and colloid nanoparticle catalysts. We show examples of their functioning and describe in-situ instruments that permit us to investigate their roles in surface reactions.

Somorjai, Gabor A.; Park, Jeong Y.

2008-07-02T23:59:59.000Z

213

Molecular Hydrogen in Infrared Cirrus  

E-Print Network (OSTI)

We combine data from our recent FUSE survey of interstellar molecular hydrogen absorption toward 50 high-latitude AGN with COBE-corrected IRAS 100 micron emission maps to study the correlation of infrared cirrus with H2. A plot of the H2 column density vs. IR cirrus intensity shows the same transition in molecular fraction, f_H2, as seen with total hydrogen column density, N_H. This transition is usually attributed to H2 self-shielding, and it suggests that many diffuse cirrus clouds contain H2 in significant fractions, f_H2 = 1-30%. These clouds cover approximately 50% of the northern sky at latitudes b > 30 degrees, at temperature-corrected 100 micron intensities D_100 > 1.5 MJy/sr. The sheetlike cirrus clouds, with hydrogen densities n_H > 30 cm^-3, may be compressed by dynamical processes at the disk-halo interface, and they are conducive to H2 formation on grain surfaces. Exploiting the correlation between N(H2) and 100 micron intensity, we estimate that cirrus clouds at b > 30 contain approximately 3000 M_sun in H2. Extrapolated over the inner Milky Way, the cirrus may contain 10^7 M_sun of H2 and 10^8 M_sun in total gas mass. If elevated to 100 pc, their gravitational potential energy is ~10^53 erg.

Kristen Gillmon; J. Michael Shull

2005-07-25T23:59:59.000Z

214

Molecular ingredients of heterogeneous catalysis  

SciTech Connect

The purpose of this paper is to present a review and status report to those in theoretical chemistry of the rapidly developing surface science of heterogeneous catalysis. The art of catalysis is developing into science. This profound change provides one with opportunities not only to understand the molecular ingredients of important catalytic systems but also to develop new and improved catalyst. The participation of theorists to find answers to important questions is sorely needed for the sound development of the field. It is the authors hope that some of the outstanding problems of heterogeneous catalysis that are identified in this paper will be investigated. For this purpose the paper is divided into several sections. The brief Introduction to the methodology and recent results of the surface science of heterogeneous catalysis is followed by a review of the concepts of heterogeneous catalysis. Then, the experimental results that identified the three molecular ingredients of catalysis, structure, carbonaceous deposit and the oxidation state of surface atoms are described. Each section is closed with a summary and a list of problems that require theoretical and experimental scrutiny. Finally attempts to build new catalyst systems and the theoretical and experimental problems that appeared in the course of this research are described.

Somorjai, G.A.

1982-06-01T23:59:59.000Z

215

ELEMENTARY PARTICLE INTERACTIONS  

SciTech Connect

The High-Energy Elementary Particle Interactions group at UT during the last three years worked on the following directions and projects: Collider-based Particle Physics; Neutrino Physics, particularly participation in “NO?A”, “Double Chooz”, and “KamLAND” neutrino experiments; and Theory, including Scattering amplitudes, Quark-gluon plasma; Holographic cosmology; Holographic superconductors; Charge density waves; Striped superconductors; and Holographic FFLO states.

EFREMENKO, YURI; HANDLER, THOMAS; KAMYSHKOV, YURI; SIOPSIS, GEORGE; SPANIER, STEFAN

2013-07-30T23:59:59.000Z

216

The interactions of water and perfluorodiethyl ether on Ru(100)  

SciTech Connect

We have studied the interactions of water and perfluorodiethyl ether on Ru(100) in order to model the effects of surface structure and humidity on the bonding and decomposition of perfluoroalkyl ether lubricants with metal surfaces. In order to understand the interactions on Ru(100), we have first investigated the interactions of each of these adsorbates alone on the clean surface. The interactions of water with Ru(100) have been studied using both thermal desorption spectroscopy (TDS) and electron energy loss spectroscopy (EELS). From these studies we conclude that a small amount of water dissociates on this surface (5--10% of a monolayer), but water is adsorbed in a predominantly molecular form on this surface with an increasing degree of hydrogen-bonding with increasing coverage. The effects of hydrogen and oxygen coadsorption on the interactions of water with this surface have also been studied using TDS. Finally, the interactions of coadsorbed water and perfluorodiethyl ether on Ru(100) have been investigated using TDS.

Leavitt, P.

1990-09-21T23:59:59.000Z

217

A Synthetic DNA Walker for Molecular Transport  

Science Journals Connector (OSTI)

A Synthetic DNA Walker for Molecular Transport ... The authors report the incrementally staged design, synthesis, characterization, and operation of a mol. ...

Jong-Shik Shin; Niles A. Pierce

2004-08-17T23:59:59.000Z

218

June 2014 The Molecular Bond | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

sense and respond to their environment on the molecular to cellular scale. EMSL Scientist James Evans will lead the multi-institutional project team. Read more. SCIENCE HIGHLIGHTS...

219

Carbon Nanohoops: Molecular Templates for Precision Nanotube...  

NLE Websites -- All DOE Office Websites (Extended Search)

build carbon-ring "nanohoops," molecular building blocks for the formation of carbon nanotubes. Carbon nanohoops might serve as seeds, or templates, for the efficient and...

220

Molecular architecture and functionalization of graphene surface...  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular architecture and functionalization of graphene surface; Synthesis and characterization Wednesday, November 12, 2014 - 3:00pm SLAC, Redtail Hawk Conference Room 108A...

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

PNNL: Center for Molecular Electrocatalysis About Us  

NLE Websites -- All DOE Office Websites (Extended Search)

cells and solar energy storage, the Center for Molecular Electrocatalysis seeks to transform our ability to design electrocatalysts that convert electrical energy into the...

222

Molecular Characterization of Biomass Burning Aerosols Using...  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomass Burning Aerosols Using High Resolution Mass Spectrometry. Molecular Characterization of Biomass Burning Aerosols Using High Resolution Mass Spectrometry. Abstract: Chemical...

223

Iris Visoly-Fisher Molecular Optoelectronics  

E-Print Network (OSTI)

Iris Visoly-Fisher Molecular Optoelectronics Organic semiconductors are excellent candidates single molecules in order to develop better design criteria for photovoltaic energy conversion and opto-electronic

Vardi, Amichay

224

Molecular Beam Epitaxy, Multi-source | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

fundamental insight into water splitting for hydrogen... Self-corrected Sensors Based On Atomic Absorption Spectroscopy For Atom Flux Measurements In Molecular Beam Epitaxy. A...

225

Molecular Beam Epitaxy, Multi-source | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

beam epitaxy, is examined using a combination... Self-corrected Sensors Based On Atomic Absorption Spectroscopy For Atom Flux Measurements In Molecular Beam Epitaxy. A...

226

Yuan T. Lee and Molecular Beam Studies  

Office of Scientific and Technical Information (OSTI)

rapidly became a mecca for studies of collision processes. Later, lasers and molecular beams were combined to understand various primary photochemical processes and the...

227

Molecular dynamics simulation studies of electrolytes andelectrolyte...  

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

Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. es40smith.pdf More Documents & Publications Molecular Dynamics Simulation Studies of...

228

Molecular Designs Toward Improving Organic Photovoltaics.  

E-Print Network (OSTI)

??Organic photovoltaics (OPVs) that have been studied to date have poor power conversion efficiencies. This dissertation focuses on various molecular designs that could lead to… (more)

Nantalaksakul, Arpornrat

2009-01-01T23:59:59.000Z

229

Turbulence-chemistry interactions in reacting flows  

SciTech Connect

Interactions between turbulence and chemistry in nonpremixed flames are investigated through multiscalar measurements. Simultaneous point measurements of major species, NO, OH, temperature, and mixture fraction are obtained by combining spontaneous Raman scattering, Rayleigh scattering, and laser-induced fluorescence (LIF). NO and OH fluorescence signals are converted to quantitative concentrations by applying shot-to-shot corrections for local variations of the Boltzmann fraction and collisional quenching rate. These measurements of instantaneous thermochemical states in turbulent flames provide insights into the fundamental nature of turbulence-chemistry interactions. The measurements also constitute a unique data base for evaluation and refinement of turbulent combustion models. Experimental work during the past year has focused on three areas: (1) investigation of the effects of differential molecular diffusion in turbulent combustion: (2) experiments on the effects of Halon CF{sub 3}Br, a fire retardant, on the structure of turbulent flames of CH{sub 4} and CO/H{sub 2}/N{sub 2}; and (3) experiments on NO formation in turbulent hydrogen jet flames.

Barlow, R.S.; Carter, C.D. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01T23:59:59.000Z

230

Crystal and molecular structure of four adamantyl-substituted tetrazoles  

SciTech Connect

Four adamantyltetrazoles-1-(1-adamantyl)tetrazole (I), 2-(1-adamantyl)tetrazole (II), 2-(3-aminoadamantyl-1)tetrazole (III), and 2-(3-aminoadamantyl-1)-5-methyltetrazole (IV)-are synthesized, and their crystal structures are studied. It is found that the tetrazole rings in the 1-substituted molecule I and 2-substituted molecules II-IV have close linear parameters but differ significantly in endocyclic angles. The degree of delocalization of double bonds in I is somewhat smaller than that in II-IV. The identical relative orientation of the tetrazole ring and adamantyl fragment in I-IV is stabilized by intramolecular C-H...N interactions (H...N, 2.57(2)-2.76(2) A). The molecular packings of crystals I-IV are determined by weak intermolecular C-H...N interactions; in III and IV, the packings are in addition affected by N-H...N interactions that involve NH{sub 2} groups. In the series of compounds I-IV, a qualitative dependence of the lengths of intermolecular H...N contacts and antiviral activity on the basicity of nitrogen atoms in the molecules is revealed.

Polyakova, I. N., E-mail: polyakova@igic.ras.ru [Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation); Saraev, V. V.; Gavrilov, A. S.; Golod, E. L. [St. Petersburg State Technological Institute (Technical University) (Russian Federation)

2009-05-15T23:59:59.000Z

231

Microbemetal interactions in marine hydrothermal environments James F Holden and Michael W W Adams  

E-Print Network (OSTI)

the scope of carbon cycling in hydrothermal environments. The advent of genome sequences and new molecularMicrobe­metal interactions in marine hydrothermal environments James F Holden and Michael W W Adams� Marine hydrothermal microorganisms respond rapidly to changes in the concentrations and availability

Holden, James F.

232

Microscopic models of quasicrystals J. Jdrzejewski and J. Mikisz, Devil's staircase for nonconvex interactions,  

E-Print Network (OSTI)

Microscopic models of quasicrystals J. Jdrzejewski and J. Mikisz, Devil's staircase for nonconvex-dimensional infinite-range lattice-gas interactions, molecules consisting of two particles form a molecular devil's staircase in the unique ground- state measure. The structure of the ground set is that of a Cantor set

Miekisz, Jacek

233

-stacking and C-XD (X = H, NO2; D = O, ) inter­actions in the crystal network of both C-HN and -stacked dimers of 1,2-bis­(4-bromo­phenyl)-1H-benzimidazole and 2-(4-bromo­phenyl)-1-(4-nitro­phenyl)-1H-benzimidazole  

Science Journals Connector (OSTI)

Mol­ecules of two substituted 1H-benzimidazoles are arranged in dimeric units through C-HN and parallel-displaced -stacking inter­actions. The mol­ecular packing of the dimers arises by the concurrence of a diverse set of weak inter­molecular C-XD (X = H, NO2; D = O, ) inter­actions.

Gonz?lez-Padilla, J.E.

2013-12-21T23:59:59.000Z

234

Atomic Molecular and Optical Science | U.S. DOE Office of Science (SC)  

Office of Science (SC) Website

Atomic Molecular and Optical Science Atomic Molecular and Optical Science Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Scientific Highlights Reports & Activities Principal Investigators' Meetings BES Home Research Areas Atomic Molecular and Optical Science Print Text Size: A A A RSS Feeds FeedbackShare Page This research area supports theory and experiments to understand structural and dynamical properties of atoms, molecules, and nanostructures. The research emphasizes the fundamental interactions of these systems with photons and electrons to characterize and control their behavior. These efforts aim to develop accurate quantum mechanical descriptions of properties and dynamical processes of atoms, molecules, and nanoscale

235

2012 CELLULAR & MOLECULAR FUNGAL BIOLOGY GORDON RESEARCH CONFERENCE, JUNE 17 - 22, 2012  

SciTech Connect

The Gordon Research Conference on CELLULAR & MOLECULAR FUNGAL BIOLOGY was held at Holderness School, Holderness New Hampshire, June 17 - 22, 2012. The 2012 Gordon Conference on Cellular and Molecular Fungal Biology (CMFB) will present the latest, cutting-edge research on the exciting and growing field of molecular and cellular aspects of fungal biology. Topics will range from yeast to filamentous fungi, from model systems to economically important organisms, and from saprophytes and commensals to pathogens of plants and animals. The CMFB conference will feature a wide range of topics including systems biology, cell biology and morphogenesis, organismal interactions, genome organisation and regulation, pathogenesis, energy metabolism, biomass production and population genomics. The Conference was well-attended with 136 participants. Gordon Research Conferences does not permit publication of meeting proceedings.

Judith Berman

2012-06-22T23:59:59.000Z

236

Dark Matter Gravitational Interactions  

E-Print Network (OSTI)

We argue that the conjectured dark mater in the Universe may be endowed with a new kind of gravitational charge that couples to a short range gravitational interaction mediated by a massive vector field. A model is constructed that assimilates this concept into ideas of current inflationary cosmology. The model is also consistent with the observed behaviour of galactic rotation curves according to Newtonian dynamics. The essential idea is that stars composed of ordinary (as opposed to dark matter) experience Newtonian forces due to the presence of an all pervading background of massive gravitationally charged cold dark matter. The novel gravitational interactions are predicted to have a significant influence on pre-inflationary cosmology. The precise details depend on the nature of a gravitational Proca interaction and the description of matter. A gravitational Proca field configuration that gives rise to attractive forces between dark matter charges of like polarity exhibits homogeneous isotropic eternal cosmologies that are free of cosmological curvature singularities thus eliminating the horizon problem associated with the standard big-bang scenario. Such solutions do however admit dense hot pre-inflationary epochs each with a characteristic scale factor that may be correlated with the dark matter density in the current era of expansion. The model is based on a theory in which a modification of Einsteinian gravity at very short distances can be expressed in terms of the gradient of the Einstein metric and the torsion of a non-Riemannian connection on the bundle of linear frames over spacetime. Indeed we demonstrate that the genesis of the model resides in a remarkable simplification that occurs when one analyses the variational equations associated with a broad class of non-Riemannian actions.

R. W. Tucker; C. Wang

1996-12-09T23:59:59.000Z

237

A supra­molecular ladder-like network from trimesic acid and pyrazine N,N'-dioxide  

Science Journals Connector (OSTI)

Cocrystallized trimesic acid (TMA) and pyrazine N,N'-dioxide (PNO) mol­ecules form strong O-HO hydrogen bonds, but also important weak C-HO and dipole-dipole inter­molecular inter­actions, to generate a densely packed three-dimensional network.

Yadav, V.N.

2013-12-07T23:59:59.000Z

238

Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces  

Science Journals Connector (OSTI)

We introduce a nonbonded three-body harmonic potential energy term for Mg–O–H interactions for improved edge surface stability in molecular simulations. The new potential term is compatible with the Clayff force field and is applied here to brucite, a ...

Todd R. Zeitler; Jeffery A. Greathouse; Julian D. Gale; Randall T. Cygan

2014-03-21T23:59:59.000Z

239

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study  

Science Journals Connector (OSTI)

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study ... Our focus was on the part of vibrational spectra that corresponds to histamine N–H stretching, since these degrees of freedom are essential for its interactions with either water molecules or transporters and receptors. ... The resulting vibrational power spectrum is presented in Figure 9. ...

Jernej Stare; Janez Mavri; Jože Grdadolnik; Jernej Zidar; Zvonimir B. Maksi?; Robert Vianello

2011-04-25T23:59:59.000Z

240

Guided self-assembly of molecular dipoles on a substrate surface Y. F. Gao and Z. Suoa)  

E-Print Network (OSTI)

Guided self-assembly of molecular dipoles on a substrate surface Y. F. Gao and Z. Suoa) Department can self-assemble into a monolayer. This article models the process of self-assembly guided on the substrate surface, interact with one another through the intermolecular force, and self-assemble

Suo, Zhigang

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

Molecular Self-Assembly of Functionalized Fullerenes on a Metal Surface Bogdan Diaconescu,1,* Teng Yang,2  

E-Print Network (OSTI)

Molecular Self-Assembly of Functionalized Fullerenes on a Metal Surface Bogdan Diaconescu,1,* Teng and theoretical study of the self-assembly of C60 molecules functionalized with long alkane chains on the (111(111) and that the unit cell size in the self-assembled monolayer is determined by the interactions

Pohl, Karsten

242

DUST-PLASMA INTERACTIONS  

SciTech Connect

The objective of our theoretical research under this grant over the past 3 years was to develop new understanding in a range of topics in the physics of dust-plasma interactions, with application to space and the laboratory. We conducted studies related to the physical properties of dust, waves and instabilities in both weakly coupled and strongly coupled dusty plasmas, and innovative possible applications. A major consideration in our choice of topics was to compare theory with experiments or observations, and to motivate new experiments, which we believe is important for developing this relatively new field. Our research is summarized, with reference to our list of journal publications.

Dr. M. Rosenberg

2010-01-05T23:59:59.000Z

243

Enzymes with Molecular Tunnels FRANK M. RAUSHEL,*,  

E-Print Network (OSTI)

Enzymes with Molecular Tunnels FRANK M. RAUSHEL,*, JAMES B. THODEN, AND HAZEL M. HOLDEN become feasible to examine complicated protein structures at high resolution. For those enzymes understanding of molecular tunnels ob- served in various enzyme systems. Introduction A revolution in biological

Holden, Hazel

244

Molecular Computing with DNA Self-Assembly  

E-Print Network (OSTI)

Molecular Computing with DNA Self-Assembly Urmi Majumder #12;Self-Assembly in Nature #12;Key to DNA for Molecular Computing with DNA Self-Assembly Compact: Small library of assembly primitives Complex: Capable in Tiling Assembly: vitroation tural DNA self-assembly has powerful echanisms for error correction

Reif, John H.

245

Estimate of nuclear fusion rates arising from a molecular-dynamics model of PdDx  

Science Journals Connector (OSTI)

We describe an estimate of the fusion rate of deuterium in palladium metal based on molecular-dynamics simulation. Quantum effects on the motion of the deuterium are treated semiclassically and the effects of electronic screening of the interactions are studied by varying a screening parameter in the potentials. We find very low fusion rates of the order of 10-150 s-1 per deuteron, consistent with bounds suggested by Leggett and Baym.

J. W. Halley and J. L. Vallés

1990-03-15T23:59:59.000Z

246

Connecting the Molecular and the Continuum Scales  

NLE Websites -- All DOE Office Websites (Extended Search)

Connecting the Connecting the Molecular and the Continuum Scales Connecting the Molecular and the Continuum Scales Key Challenges: A molecular-scale understanding of structure and surface chemistry of clay mineral surface nanoparticles. Why it Matters: With a ubiquitous presence in natural materials and strong surface reactions, nanoparticles figure importantly in a broad range of phenomena, from climate change to contaminant remediation. Accomplishments: Used molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients of water tracers and representative cations (Na+,Cs+,Sr2+) in Smectite and found a simple way to accurately relate this to bulk, pore-scale diffusion. The result is that a remarkably simple expression relates Dinterlayer to the pore-scale

247

Yuan T. Lee's Crossed Molecular Beam Experiment  

NLE Websites -- All DOE Office Websites (Extended Search)

Yuan T. Lee's Crossed Molecular Beam Experiment Yuan T. Lee's Crossed Molecular Beam Experiment Home | Staff | Search | Advisory Committee | User Facilities | Laboratories | Congress | Budget Yuan T. Lee's Crossed Molecular Beam Experiment http://web.archive.org/web/20000902074635/www.er.doe.gov/production/bes/YuanLee_Exp.html (1 of 4)4/7/2006 2:46:13 PM Yuan T. Lee's Crossed Molecular Beam Experiment The above illustration was drawn by Professor Yuan T. Lee, who shared the 1986 Nobel Prize in Chemistry. It shows the design for his crossed molecular beam experiment described in the story beginning on page 27 of "Basic Energy Sciences: Summary of Accomplishments" (DOE/ER-0455P, May 1990); the story is also copied below. The purpose of this experiment was to study the chemical reaction of sodium atoms with oxygen molecules. In the experiment, a beam of sodium atoms (green,

248

Running Interactive Jobs on Carver  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Jobs Interactive Jobs Interactive Jobs Overview There are two types of interactive jobs. The first type runs on a login node. These applications are typically pre- and post-processing jobs, data management programs, or some other type of "tool". Note that it is not possible to run any MPI application on Carver login nodes. The second type of interactive job runs on one or more Carver compute nodes. Because the only way to gain access to the compute nodes is through the batch system, these types of jobs may more accurately be called "interactive batch" jobs. The remainder of this section focuses on these types of jobs. Usage Basic usage: carver% qsub -I The above command creates an interactive shell on a compute node, in the user's home directory. As a batch job, it has default values for batch

249

Running Interactive Jobs on Hopper  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Jobs Interactive Jobs Interactive Jobs To run an interactive job on Hopper's compute nodes you must request the number of nodes you want and have the system allocate resources from the pool of free nodes. The following command requests 2 nodes using the interactive queue. hopper% qsub -I -V -q interactive -l mppwidth=48 The -I flag specifies an interactive job. The -V flag passes your current environment variable settings to the compute environment. The -q flag specifies the name of the queue and -l mppwidth determines the number of nodes to allocate for your job, but not as you might expect. The number of nodes given to your job (remember, the system allocates nodes, not cores), is the value of mppwidth divided by the umber of cores per node. On Hopper, with 24 cores per node, the number of nodes is mppwidth/24 plus one more if

250

SLAC All Access: Atomic, Molecular and Optical Science Instrument  

ScienceCinema (OSTI)

John Bozek, a staff scientist at SLAC's Linac Coherent Light Source (LCLS) X-ray laser who manages the LCLS Soft X-ray Department, takes us behind the scenes at the Atomic, Molecular and Optical Science (AMO) instrument, the first of six experimental stations now operating at LCLS. Samples used in AMO experiments include atoms, molecules, clusters, and nanoscale objects such as protein crystals or viruses. Science performed at AMO includes fundamental studies of light-matter interactions in the extreme X-ray intensity of the LCLS pules, time-resolved studies of increasingly charged states of atoms and molecules, X-ray diffraction imaging of nanocrystals, and single-shot imaging of a variety of objects.

Bozek, John

2014-06-03T23:59:59.000Z

251

Model for reflectance anisotropy spectra of molecular layered systems  

Science Journals Connector (OSTI)

We present a theoretical study based on the local field interaction for the reflectance anisotropy spectra of organic molecular layers. Each layer is formed by an ordered two-dimensional array of polarizable organic molecules that respond to the local electric field like point-like harmonic oscillators. We concentrate on the morphological characteristics of the layers and its effect on the spectra, showing that the reorientation of the molecules from layer to layer, as the system is assembled, gives rise to a line shape of the spectra that goes from peak-like to derivative-like. Our spectra shows good qualitative agreement with experimental results of a layered system of metalloporphyrin octaesters molecules deposited onto an isotropic gold substrate by the Langmuir-Schaefer technique.

Bernardo S. Mendoza and R. A. Vázquez-Nava

2005-07-05T23:59:59.000Z

252

A Molecular-Thermodynamic Lattice Model for Binary Mixtures  

SciTech Connect

Using a method originally proposed for describing a continuum-space polymer fluid, a new expression for the Helmholtz energy of mixing is proposed for a binary lattice mixture. Molecular size asymmetry and nonrandomness due to segment-segment interactions are taken into account. An expression proposed by Yan, Liu and Hu for a binary lattice mixture of monomers, based on the Ising model, is used as a reference system. Calculated critical constants and liquid-liquid coexistence curves are in good agreement with Monte Carlo simulations for lattice mixtures with modest size asymmetry. Because lattice spacing rises with increasing temperature, comparison of calculated binary liquid-liquid equilibria with experiment requires that calculations take into account that the interchange energy falls as temperature rises. While the new expression for the Helmholtz energy of mixing provides much improvement over the Flory-Huggins equation, calculated liquid-liquid equilibria for three binary systems are similar to those from Guggenheim's quasi-chemical theory.

Qin, Yuan; Prausnitz, John M.

2005-04-29T23:59:59.000Z

253

Coupling molecular spin states by photon-assisted tunneling  

E-Print Network (OSTI)

Artificial molecules containing just one or two electrons provide a powerful platform for studies of orbital and spin quantum dynamics in nanoscale devices. A well-known example of these dynamics is tunneling of electrons between two coupled quantum dots triggered by microwave irradiation. So far, these tunneling processes have been treated as electric dipole-allowed spin-conserving events. Here we report that microwaves can also excite tunneling transitions between states with different spin. In this work, the dominant mechanism responsible for violation of spin conservation is the spin-orbit interaction. These transitions make it possible to perform detailed microwave spectroscopy of the molecular spin states of an artificial hydrogen molecule and open up the possibility of realizing full quantum control of a two spin system via microwave excitation.

Schreiber, L R; Meunier, T; Calado, V; Danon, J; Taylor, J M; Wegscheider, W; Vandersypen, L M K

2010-01-01T23:59:59.000Z

254

Coupling molecular spin states by photon-assisted tunneling  

E-Print Network (OSTI)

Artificial molecules containing just one or two electrons provide a powerful platform for studies of orbital and spin quantum dynamics in nanoscale devices. A well-known example of these dynamics is tunneling of electrons between two coupled quantum dots triggered by microwave irradiation. So far, these tunneling processes have been treated as electric dipole-allowed spin-conserving events. Here we report that microwaves can also excite tunneling transitions between states with different spin. In this work, the dominant mechanism responsible for violation of spin conservation is the spin-orbit interaction. These transitions make it possible to perform detailed microwave spectroscopy of the molecular spin states of an artificial hydrogen molecule and open up the possibility of realizing full quantum control of a two spin system via microwave excitation.

L. R. Schreiber; F. R. Braakman; T. Meunier; V. Calado; J. Danon; J. M. Taylor; W. Wegscheider; L. M. K. Vandersypen

2010-10-27T23:59:59.000Z

255

MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS  

SciTech Connect

The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report.

Athanassios Z. Panagiotopoulos

2009-09-09T23:59:59.000Z

256

PII S0016-7037(01)00595-6 Spectroscopic studies of Pb(II)-sulfate interactions at the goethite-water interface  

E-Print Network (OSTI)

PII S0016-7037(01)00595-6 Spectroscopic studies of Pb(II)-sulfate interactions at the goethite molecular scale studies on Pb(II)-sulfate interactions at the solid-water interface of goethite at pH 4.5, 5 the formation Pb-SO4 ternary complexes at the goethite surface. Based on the combined information from the IR

Sparks, Donald L.

257

Building a Collaboratory in Environmental and Molecular Science  

SciTech Connect

A Collaboratory is a meta-laboratory that spans multiple geographical areas with collaborators interacting via electronic means. Collaboratories are designed to enable close ties between scientists in a given research area, promote collaborations involving scientists in diverse areas, accelerate the development and dissemination of basic knowledge, and minimize the time-lag between discovery and application. PNL is developing the concept of an Environmental and Molecular Sciences Collaboratory (EMSC) as a natural evolution of the EMSL project. The goal of the EMSC is to increase the efficiency of research and reduce the time required to implement new environmental remediation and preservation technologies. The EMSC will leverage the resources (intellectual and physical) of the EMSL by making them more accessible to remote collaborators as well as by making the resources of remote sites available to local researchers. It will provide a common set of computer hardware and software tools to support remote collaboration, a key step in establishing a collaborative culture for scientists in the theoretical, computational, and experimental molecular sciences across the nation. In short, the EMSC will establish and support an `electronic community of scientists researching and developing innovative environmental preservation and restoration technologies.

Kouzes, R.T.; Myers, J.D.; Devaney, D.M.; Dunning, T.H.; Wise, J.A.

1994-03-01T23:59:59.000Z

258

On the Computational Power of Molecular Heat Engines  

E-Print Network (OSTI)

A heat engine is a machine which uses the temperature difference between a hot and a cold reservoir to extract work. Here both reservoirs are quantum systems and a heat engine is described by a unitary transformation which decreases the average energy of the bipartite system. On the molecular scale, the ability of implementing such a unitary heat engine is closely connected to the ability of performing logical operations and classical computing. This is shown by several examples: (1) The most elementary heat engine is a SWAP-gate acting on 1 hot and 1 cold two-level systems with different energy gaps. (2) An optimal unitary heat engine on a pair of 3-level systems can directly implement OR and NOT gates, as well as copy operations. The ability to implement this heat engine on each pair of 3-level systems taken from the hot and the cold ensemble therefore allows universal classical computation. (3) Optimal heat engines operating on one hot and one cold oscillator mode with different frequencies are able to calculate polynomials and roots approximately. (4) An optimal heat engine acting on 1 hot and n cold 2-level systems with different level spacings can even solve the NP-complete problem KNAPSACK. Whereas it is already known that the determination of ground states of interacting many-particle systems is NP-hard, the optimal heat engine is a thermodynamic problem which is NP-hard even for n non-interacting spin systems. This result suggest that there may be complexity-theoretic limitations on the efficiency of molecular heat engines.

Dominik Janzing

2005-02-02T23:59:59.000Z

259

Reactions of small molecular systems  

SciTech Connect

This DOE program remains focused on small molecular systems relevant to combustion. Though a number of experimental approaches and machines are available for this research, the authors` activities are centered around the high-n Rydberg time-of-flight (HRTOF) apparatus in this laboratory. One student and one postdoc carry out experiments with this machine and also engage in small intra-group collaborations involving shared equipment. This past year was more productive than the previous two, due to the uninterrupted operation of the HRTOF apparatus. Results were obtained with CH{sub 3}OH, CH{sub 3}SH, Rg-HX complexes, HCOOH, and their deuterated analogs where appropriate. One paper is in print, three have been accepted for publication, and one is under review. Many preliminary results that augur well for the future were obtained with other systems such as HNO{sub 3}, HBr-HI complexes, toluene, etc. Highlights from the past year are presented below that display some of the features of this program.

Wittig, C. [Univ. of Southern California, Los Angeles, CA (United States)

1993-12-01T23:59:59.000Z

260

Tight-binding model for hydrogen-silicon interactions  

SciTech Connect

We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (SiH{sub 4}). Further use of the model in the studies of disilane (Si{sub 2}H{sub 6}) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.

Min, B.J.; Lee, Y.H.; Wang, C.Z.; Chan, C.T.; Ho, K.M. (Microelectronics Research Center, Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States) Department of Physics and Astronomy, Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States))

1992-03-15T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

Synthesis and CO2 Adsorption Properties of Molecularly Imprinted Adsorbents  

Science Journals Connector (OSTI)

Synthesis and CO2 Adsorption Properties of Molecularly Imprinted Adsorbents ... Adsorption Separation of Carbon Dioxide from Flue Gas by a Molecularly Imprinted Adsorbent ...

Yi Zhao; Yanmei Shen; Lu Bai; Rongjie Hao; Liyan Dong

2012-01-12T23:59:59.000Z

262

Functionalized Graphene Sheets as Molecular Templates for Controlled...  

NLE Websites -- All DOE Office Websites (Extended Search)

as Molecular Templates for Controlled Nucleation and Self-Assembly of Metal Oxide-Graphene Functionalized Graphene Sheets as Molecular Templates for Controlled Nucleation and...

263

Minor Groove Deformability of DNA: A Molecular Dynamics Free...  

NLE Websites -- All DOE Office Websites (Extended Search)

Minor Groove Deformability of DNA: A Molecular Dynamics Free EnergySimulation Study. Minor Groove Deformability of DNA: A Molecular Dynamics Free EnergySimulation Study. Abstract:...

264

The influence of molecular orientation on organic bulk heterojunction...  

NLE Websites -- All DOE Office Websites (Extended Search)

The influence of molecular orientation on organic bulk heterojunction solar cells The influence of molecular orientation on organic bulk heterojunction solar cells Print Monday, 28...

265

Control of hydrogen release and uptake in amine borane molecular...  

NLE Websites -- All DOE Office Websites (Extended Search)

hydrogen release and uptake in amine borane molecular complexes: Thermodynamics of ammonia borane, ammonium Control of hydrogen release and uptake in amine borane molecular...

266

Electron-Stimulated Production of Molecular Oxygen in Amorphous...  

NLE Websites -- All DOE Office Websites (Extended Search)

Water. Electron-Stimulated Production of Molecular Oxygen in Amorphous Solid Water. Abstract: The low-energy, electron-stimulated production of molecular oxygen from pure amorphous...

267

Natural Oxidation of Black Carbon in Soils: Changes in Molecular...  

NLE Websites -- All DOE Office Websites (Extended Search)

Carbon in Soils: Changes in Molecular Form and Surface Charge along a Climosequence. Abstract: The aim of this work was to investigate changes in molecular form and surface...

268

Probing Molecular Associations of Field-Collected and Laboratory...  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Associations of Field-Collected and Laboratory-Generated SOA with Nano-DESI High-Resolution Mass Spectrometry. Probing Molecular Associations of Field-Collected and...

269

Combined Quantum Mechanical and Molecular Mechanics Studies of...  

NLE Websites -- All DOE Office Websites (Extended Search)

Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Combined Quantum Mechanical and Molecular Mechanics Studies of the...

270

Rapid molecular theranostics in infectious diseases  

Science Journals Connector (OSTI)

The increasing availability of rapid and sensitive nucleic acid testing assays for infectious diseases will revolutionize the practice of medicine by gradually reducing the need for standard culture-based microbiological methods that take at least two days. Molecular theranostics in infectious diseases is an emerging concept in which molecular biology tools are used to provide rapid and accurate diagnostic assays to enable better initial management of patients and more efficient use of antimicrobials. Essential conditions and the quality control required for the development and validation of such molecular theranostic assays are reviewed.

François J Picard; Michel G Bergeron

2002-01-01T23:59:59.000Z

271

ENERGETIC PHOTON AND ELECTRON INTERACTIONS WITH POSITIVE IONS  

SciTech Connect

The objective of this research is a deeper understanding of the complex multi-electron interactions that govern inelastic processes involving positive ions in plasma environments, such as those occurring in stellar cares and atmospheres, x-ray lasers, thermonuclear fusion reactors and materials-processing discharges. In addition to precision data on ionic structure and transition probabilities, high resolution quantitative measurements of ionization test the theoretical methods that provide critical input to computer codes used for plasma modeling and photon opacity calculations. Steadily increasing computational power and a corresponding emphasis on simulations gives heightened relevance to precise and accurate benchmark data. Photons provide a highly selective probe of the internal electronic structure of atomic and molecular systems, and a powerful means to better understand more complex electron-ion interactions.

Phaneuf, Ronald A. [UNR

2013-07-01T23:59:59.000Z

272

Industry Interactive Procurement System (IIPS)  

NLE Websites -- All DOE Office Websites (Extended Search)

Industry Interactive Industry Interactive Industry Interactive Industry Interactive Procurement System Procurement System (IIPS) (IIPS) Douglas Baptist, Project Manager Information Management Systems Division US Department of Energy IIPS Functions Issue synopses, solicitations and related documents via the Internet Receive and Respond to Solicitation Specific Questions Receive proposal, bid or application information electronically Provide access to proposal information to authorized personnel through a web browser Conduct negotiations or obtain clarifications Issue award documents IIPS Security Security Plan in place and approved by DOE's Chief Information Officer System security tested by DOE's Computer Incident Advisory Capability team Security measures include: - Encryption on the IIPS server

273

Surprising Quasiparticle Interactions in Graphene  

NLE Websites -- All DOE Office Websites (Extended Search)

Surprising Quasiparticle Interactions in Graphene Print Until now, the world's electronics have been dominated by silicon, whose properties, while excellent, significantly limit...

274

Interactive Grid | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

to promote better understanding of the operation of the power grid. Congressional Testimony Recovery Act Educational Resources Electricity 101 Interactive Grid Smart Grid Primer...

275

Industry Interactive Procurement System (IIPS)  

Energy.gov (U.S. Department of Energy (DOE))

Presentation on DOE’s Industry Interactive Procurement System (IIPS) presented at the PEM fuel cell pre-solicitation meeting held May 26, 2005 in Arlington, VA.

276

Electrons and Nuclei: Fundamental Interactions and Structure  

E-Print Network (OSTI)

Examples are given of the usefulness of electrons in interaction with nuclei for probing fundamental interactions and structure

Ernest M. Henley

1998-01-14T23:59:59.000Z

277

Intermolecular Interactions in Solid-State Metalloporphyrins and Their Impacts on Crystal and Molecular Structures  

Science Journals Connector (OSTI)

Seth C. Hunter †, Brenda A. Smith †, Christina M. Hoffmann *‡, Xiaoping Wang *‡, Yu-Sheng Chen §, Garry J. McIntyre ?, and Zi-Ling Xue *† ... In The Handbook of Porphyrin Science; Kadish, K. M.; Smith, K. M.; Guilard, R., Eds.; World Scientific: Hackensack, NJ, 2011; Vol. 14, Chapter 63, pp 1– 247. ... (b) Furlong, B.; Henderson, A. H.; Lewis, M. J.; Smith, J. A. Br. ...

Seth C. Hunter; Brenda A. Smith; Christina M. Hoffmann; Xiaoping Wang; Yu-Sheng Chen; Garry J. McIntyre; Zi-Ling Xue

2014-10-23T23:59:59.000Z

278

Highlights from the Ninth International Congress on Molecular Plantâ??Microbe Interactions  

Science Journals Connector (OSTI)

...application of the signal molecule ( Norbert et al., 1999). Nick Brewin (John Innes Centre, UK) reported the cloning of a...in a temperature- and pH-sensitive manner Warren R.F. Merritt P.M. Holub E. Innes R.W. Identification of three putative...

James C. Carrington; Ton Bisseling; Alan Collmer; Jonathan D.G. Jones

279

Molecular mechanism of an adverse drug–drug interaction of allopurinol and furosemide in gout treatment  

Science Journals Connector (OSTI)

Abstract Gout patients receiving a combination of allopurinol and furosemide require higher allopurinol doses to achieve the target serum urate (SU) of gout patients is based on two further complementary mechanisms, the direct inhibition of XO activity by the allopurinol metabolite oxypurinol and a down-regulation of XO protein expression. The latter is compromised by addition of furosemide and might explain why patients receiving furosemide therapy require higher allopurinol doses. miR-448 was identified as a potential drug-dependent XO regulator. Finally, down-regulation of AMPK protein expression in HRCE cells by administration of oxypurinol/furosemide reveals a possible new mechanism of renal drug-induced hyperuricemia.

Claudia Knake; Lisa Stamp; Andrew Bahn

2014-01-01T23:59:59.000Z

280

Molecular Interactions of Plutonium(VI) with Synthetic Manganese-Substituted Goethite  

E-Print Network (OSTI)

WA 99352 Savannah River National Laboratory, Aiken, SCWork at the Savannah River National Laboratory (SRNL) was

Hu, Yung-Jin

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

Molecular mechanics of cartilage : quantification of GAG electrostatic interactions via high-resolution force spectroscopy  

E-Print Network (OSTI)

Intermolecular repulsion forces between negatively charged glycosaminoglycan (CS-GAG) macromolecules are a major determinant of cartilage biomechanical properties. It is thought that the electrostatic component of the total ...

Seog, Joonil, 1969-

2003-01-01T23:59:59.000Z

282

Interaction potentials of molecular clusters with applications to collision rate calculations  

E-Print Network (OSTI)

roots of the same determinant without the dipolar coupling tensor term; Da(to) = det [ (to; - to ) f ] = g (to; - to') (II. 13) The function D(to) (or Do(w)) is a polynomial defined on the positive real axis. One now has to consider the complex... COUPLING TENSOR SUBMATRIX ELEMENTS 113 120 D PROGRAMS SELF13, SELF33, SELF55, LOC13$3, LOC13S5, LOC33S3, LOC33S5, LOC55S3, LOC55S5 122 E DERIVATION OF CLUSTERS' GEOMETRICAL PARAMETERS F VDW INPUT AND OUTPUT FILES PROGRAM HAMAKER WITH OUTPUT HAMENE...

Amadon, Alexis Sylvain

2012-06-07T23:59:59.000Z

283

Mechanisms of binding diversity in protein disorder : molecular recognition features mediating protein interaction networks.  

E-Print Network (OSTI)

??Indiana University-Purdue University Indianapolis (IUPUI) Intrinsically disordered proteins are proteins characterized by lack of stable tertiary structures under physiological conditions. Evidence shows that disordered proteins… (more)

Hsu, Wei-Lun

2014-01-01T23:59:59.000Z

284

Comparing position and force control for interactive molecular simulators with haptic feedback  

E-Print Network (OSTI)

, transparency and stability sensitivity with respect to environmental conditions. Based on their specificity, transparency, stability 1. Introduction The conception of new medicines, the synthesis of alloys: +33144275145 Email address: aude.bolopion@isir.upmc.fr (Aude Bolopion) of the haptic handle), to the Bubble

Paris-Sud XI, Université de

285

Understanding the Molecular Basis of the Interaction between NDPK-A and AMPK ?1  

Science Journals Connector (OSTI)

...the phospho-ACC1 status, the deletion of...in charge prompted us to test the effect...the phosphorylation status of HSL in skeletal...and NDPK-B allows us to speculate that...responds to the cellular energy status by switching off ATP-consuming...

Russell M. Crawford; Kate J. Treharne; Sandrine Arnaud-Dabernat; Jean-Yves Daniel; Marc Foretz; Benoit Viollet; Anil Mehta

2006-01-01T23:59:59.000Z

286

Molecular basis of the interaction between the antiapoptotic Bcl-2 family proteins and  

E-Print Network (OSTI)

¨ diger§ , and Assaf Friedler*¶ *Institute of Chemistry and Wolfson Centre for Applied Structural Biology 32000, Israel; and §Cellular Protein Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan 8, 3584-CH Utrecht, The Netherlands Edited by Alan R. Fersht, University of Cambridge

Lebendiker, Mario

287

Molecular Dynamics for Low Temperature Plasma-Surface Interaction David B. Graves a)  

E-Print Network (OSTI)

considerable problems as well. Controlled nuclear fusion devices employing highly energetic, hot, magnetized, plasma lamps, plasma lasers, and many other applications of plasmas, are often challenged by plasma

Boyer, Edmond

288

Interaction and audience analysis in interactive digital TV systems  

Science Journals Connector (OSTI)

This paper proposes and compares two approaches for data capture to support the analysis of user interaction and audience measurement in Interactive digital TV (IDTV) systems. The first approach relies on the development of extensions to existent standards ... Keywords: TV digital, audi?ncia, ginga, intera??o, medi??o

Samuel da Costa Alves Basilio; Marcelo Ferreira Moreno; Eduardo Barrére

2012-10-01T23:59:59.000Z

289

Molecularly Imprinted Polymeric Adsorbents for Byproduct Removal  

Science Journals Connector (OSTI)

In this study, both diastereo- and enantioselective adsorbents for a dipeptide derivative were prepared using a molecular imprinting technique. The diastereo- and enantioisomers for the dipeptide derivative N-(benzyloxycarbonyl)aspartylphenylalanine ...

Lei Ye; Olof Ramström; Klaus Mosbach

1998-05-28T23:59:59.000Z

290

Carbon Adsorbents with Molecular Sieve Properties  

Science Journals Connector (OSTI)

... for cyclohexane molecules1. It can therefore be concluded that the molecular sieve properties of carbon adsorbents on the basis of 'Saran' charcoal are caused by narrowing of the openings of ...

M. M. DUBININ; O. KADLEC; A. ZUKAL

1965-07-03T23:59:59.000Z

291

Combinatorial molecular optimization of cement hydrates  

E-Print Network (OSTI)

Despite its ubiquitous presence in the built environment, concrete’s molecular-level properties are only recently being explored using experimental and simulation studies. Increasing societal concerns about concrete’s ...

Abdolhosseini Qomi, Mohammad

292

Intra-molecular refrigeration in enzymes  

E-Print Network (OSTI)

We present a simple mechanism for intra-molecular refrigeration, where parts of a molecule are actively cooled below the environmental temperature. We discuss the potential role and applications of such a mechanism in biology, in particular in enzymatic reactions.

Hans J. Briegel; Sandu Popescu

2009-12-14T23:59:59.000Z

293

Faculty of Science: BIOCHEMISTRY AND MOLECULAR BIOLOGY  

E-Print Network (OSTI)

Research Assistant Water Quality Inspector Biological Researcher Biochemist Biochemistry Teacher Food Molecular Scientist Quality Control Technician Medical Illustrator Animal Care Technician Toxicologist Geneticist Biomedical Engineer Pharmaceutical Sales Representative http://www.biochem.dal.ca Professional

Brownstone, Rob

294

Towards reproducible, scalable lateral molecular electronic devices  

E-Print Network (OSTI)

1 Towards reproducible, scalable lateral molecular electronic devices Colm Durkan1,* & Qian Zhang 1: Nanoscience Centre, University of Cambridge, 9 JJ Thomson Avenue, Cambridge CB3 0FA, United Kingdom *: email: cd229@eng.cam.ac.uk (Dated...

Durkan, Colm; Zhang, Qian

2014-08-26T23:59:59.000Z

295

Statistics of Molecular Ensemble Blinking Fluorescence  

Science Journals Connector (OSTI)

Statistics of Molecular Ensemble Blinking Fluorescence ... Theoretical expressions suitable for statistical analysis of fluorescence of M molecules are derived. ... Therefore the probability of finding two photons at the same time equals zero. ...

I. S. Osad’ko; A. L. Shchukina

2010-05-19T23:59:59.000Z

296

BALBES: a molecular-replacement pipeline  

Science Journals Connector (OSTI)

The fully automated pipeline, BALBES, integrates a redesigned hierarchical database of protein structures with their domains and multimeric organization, and solves molecular-replacement problems using only input X-ray and sequence data.

Long, F.

2007-12-04T23:59:59.000Z

297

Molecular Dynamics Simulations of Protein Folding  

Science Journals Connector (OSTI)

I illustrate the use of the replica exchange molecular dynamics (REMD) algorithm to study the folding of a small (57 amino acids) protein that folds into a three-helix bundle, protein A. The REMD is a triviall...

Angel E. Garcia

2008-01-01T23:59:59.000Z

298

Optoelectronic switching of addressable molecular crossbar junctions  

E-Print Network (OSTI)

This letter reports on the observation of optoelectronic switching in addressable molecular crossbar junctions fabricated using polymer stamp-printing method. The active medium in the junction is a molecular self-assembled monolayer softly sandwiched between gold electrodes. The molecular junctions are investigated through currentvoltage measurements at varied temperature (from 95 to 300 K) in high vacuum condition. The junctions show reversible optoelectronic switching with the highest on/off ratio of 3 orders of magnitude at 95 K. The switching behavior is independent of both optical wavelength and molecular structure, while it strongly depends on the temperature. Initial analysis indicates that the distinct binding nature of the molecule/electrode interfaces play a dominant role in the switching performance.

J. C. Li

2006-11-22T23:59:59.000Z

299

Non-Born?Oppenheimer Molecular Dynamics  

Science Journals Connector (OSTI)

Non-Born?Oppenheimer Molecular Dynamics ... Electronically nonadiabatic or non-Born?Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. ...

Ahren W. Jasper; Shikha Nangia; Chaoyuan Zhu; Donald G. Truhlar

2005-08-17T23:59:59.000Z

300

Molecular Cell Genome-wide Consequences  

E-Print Network (OSTI)

,2 Margaret Dayhoff-Brannigan,3 Wen-Chih Cheng,2 Catherine E. Gilbert,1,2 Cierra N. Sing,2 Nicola L. Diny,2, Baltimore, MD 21205, USA 2W. Harry Feinstone Department of Molecular Microbiology and Immunology, Johns

Dunham, Maitreya

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

dMCS: distributed molecular communication simulator  

Science Journals Connector (OSTI)

Nanonetworking is a new research field in which nanotechnology and communication engineering disciplines are employed to explore the possible communication mechanisms at nanoscale. Inspired by living organisms, molecular communication is one of the alternatives ...

Ali Akkaya; Tuna Tugcu

2013-09-01T23:59:59.000Z

302

Molecular Weight Dependent Antimicrobial Activity by Chitosan  

Science Journals Connector (OSTI)

Chitosan oligomers of average molecular weight 9300(P9300)...Escherichia coli, P2200 was not growth inhibitor but growth accelerator. The stacking of P9300...E. coli...was confirmed by the use of FITC(Fluorescein...

Seiichi Tokura; Keisuke Ueno…

1996-01-01T23:59:59.000Z

303

SECTION IV: ATOMIC, MOLECULAR AND MATERIALS SCIENCE  

NLE Websites -- All DOE Office Websites (Extended Search)

ATOMIC, MOLECULAR AND MATERIALS SCIENCE A semiempirical scaling law for target K x-ray production in heavy ion collisions... IV-1 R. L. Watson, Y. Peng, V. Horvat, and A....

304

Computational Molecular Design Using Tabu Search  

E-Print Network (OSTI)

The focus of this project is the use of computational molecular design (CMD) in the design of novel crosslinked polymers. A design example was completed for a dimethacrylate as part of a comonomer used in dental restoration, ...

Hacker, Joseph

2012-05-31T23:59:59.000Z

305

Rotating fiber array molecular driver and molecular momentum transfer device constructed therewith  

DOE Patents (OSTI)

A rotating fiber array molecular driver is disclosed which includes a magnetically suspended and rotated central hub to which is attached a plurality of elongated fibers extending radially therefrom. The hub is rotated so as to straighten and axially extend the fibers and to provide the fibers with a tip speed which exceeds the average molecular velocity of fluid molecules entering between the fibers. Molecules colliding with the sides of the rotating fibers are accelerated to the tip speed of the fiber and given a momentum having a directional orientation within a relatively narrow distribution angle at a point radially outward of the hub, which is centered and peaks at the normal to the fiber sides in the direction of fiber rotation. The rotating fiber array may be used with other like fiber arrays or with other stationary structures to form molecular momentum transfer devices such as vacuum pumps, molecular separators, molecular coaters, or molecular reactors.

Milleron, Norman (1854 San Juan, Berkeley, CA 94707)

1983-01-01T23:59:59.000Z

306

The Four Interactions  

NLE Websites -- All DOE Office Websites (Extended Search)

Cuatro Interacciones Cuatro Interacciones Avanzar Volver Principal ESTOY PERDIDO! El universo que conocemos y amamos existe debido a que las partículas fundamentales interactúan, ya sea porque decaen o se aniquilan, o bien porque responden a una fuerza debida a la presencia de otra partícula (por ejemplo, durante una colisión). Hay cuatro interacciones entre partículas: Fuerte, débil, gravitatoria, electromagnética Para aclarar las cosas, damos a continuación dos definiciones: Fuerza: El efecto que aparece sobre una partícula debido a la presencia de otra partícula. Interacción: Las fuerzas y los decaimientos que afectan a una partícula dada. Una Interacción no es lo mismo que una fuerza dado que a la palabra "interacción" se le asigna un significado más amplio. A pesar que los dos

307

Nanoarchitectonics of Molecular Aggregates: Science and Technology  

SciTech Connect

The field of making, studying and using molecular aggregates, in which the individual molecules (monomers) are arranged in a regular fashion, has come a long way. Taking control over the aggregation of small molecules and polymers in bulk, on surfaces and at interfaces pose a considerable challenge for their utilization in modern high tech applications. In this review we provide a detailed insight into recent trends in molecular aggregates from the perspectives of nanoarchitectonics.

Ramanathan, Nathan Muruganathan [ORNL] [ORNL; Hong, Kunlun [ORNL] [ORNL; Ji, Dr. Qingmin [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan; Hill, Dr. Jonathan P [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan; Ariga, Katsuhiko [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan; Yusuke, Yonamine [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan

2014-01-01T23:59:59.000Z

308

Statistics of correlation functions from molecular dynamics  

Science Journals Connector (OSTI)

The statistical uncertainty in the calculation of velocity autocorrelation functions and self-diffusion coefficients from molecular dynamics is empirically determined from the spread of the molecular-dynamics results for an ensemble of macroscopically identical systems. The ‘‘experimental’’ uncertainties of the velocity-autocorrelation-function values at equilibrium and in the presence of flow agree well with theoretical predictions. The uncertainty of the self-diffusion coefficient is found to decrease as the inverse square root of the averaging time.

I. Bitsanis; M. Tirrell; H. Ted Davis

1987-07-15T23:59:59.000Z

309

Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective  

Science Journals Connector (OSTI)

Abstract Lignocellulosic biomass is an alternate and renewable source of carbon. However, due to high oxygen content and diverse functionality, its conversion to fuels and chemicals is technologically challenging. Since physico-chemical characteristics of biomass and its derived components are very different from petroleum, fundamental understanding of their interactions with catalysts and solvents and of their behavior during thermochemical processing needs to be developed. In the present paper, we provide a perspective on how multiscale molecular modeling can assist in developing the science of biomass processing. The scope of this paper is limited to liquid phase catalytic and pyrolytic conversion of biomass. Car–Parrinello molecular dynamics (CPMD), a multiscale method that combines quantum mechanics and classical molecular dynamics and is an excellent choice to simulate biomass interactions in the condensed phase, is discussed. An overview of metadynamics, a method to accelerate CPMD dynamics, is also given. Revealing the chemistry of biomass pyrolysis, identifying liquid phase catalytic reaction mechanisms and developing a fundamental understanding of the role of solvents in biomass processing are the three main areas highlighted in this paper. Molecular modeling based investigations in these areas are reviewed and key findings are summarized. Limitations of the current approaches are discussed and the relevance of multiscale methods like CPMD and metadynamics is discussed. Potential studies that could implement multiscale molecular modeling methods to solve some of the challenging problems in developing biomass conversion technology are elaborated and an outlook is provided.

Samir H. Mushrif; Vallabh Vasudevan; Chethana B. Krishnamurthy; Boddu Venkatesh

2015-01-01T23:59:59.000Z

310

Final Report - Molecular Mechanisms of Bacterial Mercury Transformation - UCSF  

SciTech Connect

The bacterial mercury resistance (mer) operon functions in Hg biogeochemistry and bioremediation by converting reactive inorganic Hg(II) and organic [RHg(II)]1+ mercurials to relatively inert monoatomic mercury vapor, Hg(0). Its genes regulate operon expression (MerR, MerD, MerOP), import Hg(II) (MerT, MerP, and MerC), and demethylate (MerB) and reduce (MerA) mercurials. We focus on how these components interact with each other and with the host cell to allow cells to survive and detoxify Hg compounds. Understanding how this ubiquitous detoxification system fits into the biology and ecology of its bacterial host is essential to guide interventions that support and enhance Hg remediation. In the current overall project we focused on two aspects of this system: (1) investigations of the energetics of Hg(II)-ligand binding interactions, and (2) both experimental and computational approaches to investigating the molecular mechanisms of Hg(II) acquisition by MerA and intramolecular transfer of Hg(II) prior to reduction within the MerA enzyme active site. Computational work was led by Prof. Jeremy Smith and took place at the University of Tennessee, while experimental work on MerA was led by Prof. Susan Miller and took place at the University of California San Francisco.

Miller, Susan M. [UCSF

2014-04-24T23:59:59.000Z

311

Structure determination of three furan-substituted benzimidazoles and calculation of - and C-H inter­action energies  

Science Journals Connector (OSTI)

The structures of 2-(furan-2-yl)-1-(furan-2-ylmeth­yl)-1H-benzimidazole, its hydro­chloride monohydrate, and the hydro­bromide salt of 5,6-dimethyl-2-(furan-2-yl)-1-(furan-2-ylmeth­yl)-1H-benzimidazole exhibit a combination of - and C-H inter­molecular inter­actions. DFT calculations were used to estimate the strength of these inter­actions.

Geiger, D.K.

2014-11-06T23:59:59.000Z

312

Interactive Video Cubism Sidney Fels  

E-Print Network (OSTI)

Interactive Video Cubism Sidney Fels Dept. of Electrical and Computer Engineering University@mic.atr.co.jp ABSTRACT This paper presents an interactive video visualization system. In this visualization video data is considered to be a block of three dimensional data where frames of video data comprise the third dimension

Fels, Sidney S.

313

Running Interactive Jobs on Edison  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Jobs Interactive Jobs Interactive Jobs To run an interactive job on Edison's compute nodes you must request the number of nodes you want and have the system allocate resources from the pool of free nodes. The following command requests 2 nodes using the debug queue. edison% qsub -I -V -q debug -l mppwidth=48 The -I flag specifies an interactive job. The -V flag passes your current environment variable settings to the compute environment. The -q flag specifies the name of the queue and -l mppwidth determines the number of nodes to allocate for your job, but not as you might expect. The number of nodes given to your job (remember, the system allocates nodes, not cores), is the value of mppwidth divided by the number of cores per node. On Edison, with 24 cores per node, the number of nodes is mppwidth/24 plus one

314

Dynamic RKKY interaction in graphene  

Science Journals Connector (OSTI)

The growing interest in carbon-based spintronics has stimulated a number of recent theoretical studies on the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in graphene, based on which the energetically favorable alignment between magnetic moments embedded in this material can be calculated. The general consensus is that the strength of the RKKY interaction in undoped graphene decays as 1/D3 or faster, where D is the separation between magnetic moments. Such an unusually fast decay for a two-dimensional system suggests that the RKKY interaction may be too short ranged to be experimentally observed in graphene. Here we show in a mathematically transparent form that a far more long ranged interaction arises when the magnetic moments are taken out of their equilibrium positions and set in motion. We not only show that this dynamic version of the RKKY interaction in graphene decays far more slowly but also propose how it can be observed with currently available experimental methods.

S. R. Power; F. S. M. Guimarães; A. T. Costa; R. B. Muniz; M. S. Ferreira

2012-05-07T23:59:59.000Z

315

Interaction of "rigid" quantum systems  

E-Print Network (OSTI)

We introduce the notion of a "rigid" quantum system as a system with constant relative positions of its nuclei and constant relative distribution of the electrons with respect to the nuclei. In accordance with this definition, a molecule which does not interact with other objects, is a "rigid" quantum system. Molecule is also "rigid" if it interacts with other objects, but the interaction does not change the intrinsic structure of the molecule (or this change can be neglected). Several "rigid" quantum systems interact one with another in the quantum manner. The interaction is ruled by the Schr{\\"o}dinger equation [1] written for all the particles of the systems under consideration. We consider the case when the external potential is zero.

A. A. Kolpakov; A. G. Kolpakov

2013-01-03T23:59:59.000Z

316

Running Interactive Jobs on Edison  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Jobs Interactive Jobs Interactive Jobs To run an interactive job on Edison's compute nodes you must request the number of nodes you want and have the system allocate resources from the pool of free nodes. The following command requests 2 nodes using the debug queue. edison% qsub -I -V -q debug -l mppwidth=32 The -I flag specifies an interactive job. The -V flag passes your current environment variable settings to the compute environment. The -q flag specifies the name of the queue and -l mppwidth determines the number of nodes to allocate for your job, but not as you might expect. The number of nodes given to your job (remember, the system allocates nodes, not cores), is the value of mppwidth divided by the number of cores per node. On Edison, with 16 cores per node, the number of nodes is mppwidth/16 plus one

317

Isothermal reactivating Whiplash PCR for locally programmable molecular computation  

E-Print Network (OSTI)

devices at the molecular scale using synthetic materials, such as synthetic DNA, has gone from theoretical

Reif, John H.

318

Isothermal reactivating Whiplash PCR for locally programmable molecular computation  

E-Print Network (OSTI)

, such as synthetic DNA, has gone from theoretical concept to experimental reality. One such autonomous molecular

Reif, John H.

319

Data Clustering 1 MOLECULAR BIOTECHNOLOGY Volume 31, 2005  

E-Print Network (OSTI)

Data Clustering 1 MOLECULAR BIOTECHNOLOGY Volume 31, 2005 Job: Molecular Biotechnology Operator: SV Chapter: Karypis/MB05-0033 Date: 6/05 Pub Date: 2005 Revision: 1st Pass REVIEW 1 Molecular Biotechnology algorithms developed over the years, #12;Job: Molecular Biotechnology Operator: SV Chapter: Karypis/MB05

Karypis, George

320

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation  

Science Journals Connector (OSTI)

Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, Missouri 63110 ...

Pengyu Ren; Jay W. Ponder

2003-05-24T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Simulation Strategies for Shock-Turbulence Interactions  

SciTech Connect

The computational challenge of predicting shock-turbulence interactions stems from the fundamentally different physics at play. Shock waves are microscopically thin regions wherein flow properties change rapidly over a distance roughly equal to the molecular mean free path; hence, they are essentially strong discontinuities in the flow field. Turbulence, on the other hand, is a chaotic phenomenon with broadband spatial and temporal scales of motion. Most shock-capturing methods rely on strong numerical dissipation to artificially smooth the discontinuity, such that it can be resolved on the computational grid. Unfortunately, the artificial dissipation necessary for capturing shocks has a deleterious effect on turbulence. An additional problem is the fact that shock-capturing schemes are typically based on one-dimensional Riemann solutions that are not strictly valid in multiple dimensions. This can lead to anisotropy errors and grid-seeded perturbations. Other complications arising from upwinding, flux limiting, operator splitting etc., can seriously degrade performance and generate significant errors, especially in multiple dimensions. The purpose of this work is to design improved algorithms, capable of capturing both shocks and turbulence, which also scale to tens of thousands of processors. We have evaluated two new hydrodynamic algorithms, in relation to the widely used WENO method, on a suite of test cases. The new methods, referred to as the 'Compact' and 'Hybrid' schemes, show very promising results.

Cook, A; Larsson, J; Cabot, W; Lele, S K

2008-02-20T23:59:59.000Z

322

Final Report: Molecular Basis for Microbial Adhesion and Geochemical Surface Reactions: A Study Across Scales  

SciTech Connect

Computational chemistry was used to help provide a molecular level description of the interactions of Gram-negative microbial membranes with subsurface materials. The goal is to develop a better understanding of the molecular processes involved in microbial metal binding, microbial attachment to mineral surfaces, and, eventually, oxidation/reduction reactions (electron transfer) that can occur at these surfaces and are mediated by the bacterial exterior surface. The project focused on the interaction of the outer microbial membrane, which is dominated by an exterior lipopolysaccharide (LPS) portion, of Pseudomonas aeruginosa with the mineral goethite and with solvated ions in the environment. This was originally a collaborative project with T.P. Straatsma and B. Lowery of the Pacific Northwest National Laboratory. The University of Alabama effort used electronic structure calculations to predict the molecular behavior of ions in solution and the behavior of the sugars which form a critical part of the LPS. The interactions of the sugars with metal ions are expected to dominate much of the microscopic structure and transport phenomena in the LPS. This work, in combination with the molecular dynamics simulations of Straatsma and the experimental electrochemistry and microscopy measurements of Lowry, both at PNNL, is providing new insights into the detailed molecular behavior of these membranes in geochemical environments. The effort at The University of Alabama has three components: solvation energies and structures of ions in solution, prediction of the acidity of the critical groups in the sugars in the LPS, and binding of metal ions to the sugar anions. An important aspect of the structure of the LPS membrane as well as ion transport in the LPS is the ability of the sugar side groups such as the carboxylic acids and the phosphates to bind positively charged ions. We are studying the acidity of the acidic side groups in order to better understand the ability of these groups to bind metal ions. We need to understand the solvation properties of the metal ions in solution and their ability to bind not only to the sugars but to proteins and to other anions. Our goal is then to be able to predict the ability of the side groups to bind metal ions. One result from the earlier molecular dynamics simulations is the exclusion of water from the inner hydrophobic part of the membrane. We thus need to investigate the binding of the cations in media with different dielectric constants.

Dixon, David Adams [The University of Alabama

2013-06-27T23:59:59.000Z

323

MOLECULAR ENVIRONMENT AND AN X-RAY SPECTROSCOPY OF SUPERNOVA REMNANT KESTEVEN 78  

SciTech Connect

We investigate the molecular environment of the Galactic supernova remnant (SNR) Kesteven 78 and perform an XMM-Newton X-ray spectroscopic study for the northeastern edge of the remnant. SNR Kes 78 is found to interact with the molecular clouds (MCs) at a systemic local standard of rest velocity of 81 km s{sup -1}. At around this velocity, the SNR appears to contact a long molecular strip in the northeast and a large cloud in the east as revealed in the {sup 13}CO line, which may be responsible for the radio brightness peak and the OH maser, respectively. The {sup 12}CO-line bright region morphologically matches the eastern bright radio shell in general, and the SNR is consistent in extent with a CO cavity. Broadened {sup 12}CO-line profiles discerned in the eastern maser region and the western clumpy molecular arc and the elevated {sup 12}CO (J = 2-1)/(J = 1-0) ratios along the SNR boundary may be signatures of shock perturbation in the molecular gas. The SNR-MC association places the SNR at a kinematic distance of 4.8 kpc. The X-rays arising from the northeastern radio shell are emitted by underionized hot ({approx}1.5 keV), low-density ({approx}0.1 cm{sup -3}) plasma with solar abundance, and the plasma may be of intercloud origin. The age of the remnant is inferred to be about 6 kyr. The size of the molecular cavity in Kes 78 implies an initial mass around 22 M{sub Sun} for the progenitor.

Zhou Ping; Chen Yang [Department of Astronomy, Nanjing University, Nanjing 210093 (China)

2011-12-10T23:59:59.000Z

324

Ernst Klenk Symposium in Molecular Medicine of the Center for Molecular Medicine Cologne (CMMC)  

E-Print Network (OSTI)

) DNA Damage Response and Repair Mechanisms in Aging and Disease Sept. 21 ­ 23, 2014 Program Scientific30th Ernst Klenk Symposium in Molecular Medicine of the Center for Molecular Medicine Cologne (CMMC Klenk Symposium Board 2014 Björn Schumacher (Chair) - Thomas Benzing - Michael Hallek - Thorsten Hoppe

Lübeck, Universität zu

325

Final state interactions in the (nuclear) FRITIOF string interaction scenario  

Science Journals Connector (OSTI)

We consider the final state reinteraction of the produced hadrons in a scenario with the initial high energy nuclear interaction provided by the FRITIOF Model. The basic idea is that any produced hadron is abl...

B. Andersson; A. Tai; Ben-Hao Sa

1996-09-01T23:59:59.000Z

326

Coulomb interactions in carbon nanotubes  

Science Journals Connector (OSTI)

The effect of electron-electron interactions on the electronic properties of nonchiral single-wall carbon nanotubes is investigated by an extended Hubbard model resolved within the generalized unrestricted Hartree-Fock approximation. On-site U and nearest-neighbor u Coulomb interactions are considered in tubules with different geometries at half-filling. A phase diagram is obtained in the coordinates U and u. For the electron-electron interaction strength estimated to hold for graphite, carbon nanotubes would lie close to the boundary region between metallic and insulator density wave states. Therefore, any small external perturbation can substantially modify their electronic properties.

M. P. López Sancho; M. C. Muñoz; L. Chico

2001-04-04T23:59:59.000Z

327

Photo of the Week: Studying the Rhizosphere | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Studying the Rhizosphere Studying the Rhizosphere Photo of the Week: Studying the Rhizosphere December 18, 2013 - 4:48pm Addthis Scientists at Pacific Northwest National Laboratory study the microbial interactions in the plant root systems, the rhizosphere. The rhizosphere represents a critical zone where plant roots, microbes and minerals interface, and where biogeochemical weathering provides nutrients to plants. This research program will broaden our understanding of the biogeochemistry of plant-microbe-soil interactions. Shown are the spores of an opportunistic soil fungus Penicillium sp. that associates with the plant roots, microbial biofilms and soil minerals. | Photo courtesy of Pacific Northwest National Laboratory. Scientists at Pacific Northwest National Laboratory study the microbial

328

EMSL Research and Capability Development Proposals Molecular...  

NLE Websites -- All DOE Office Websites (Extended Search)

that will advance the fundamental understanding of the interaction between nanoparticle surfaces and organic ligand molecules as applicable to dye-sensitized solar cells,...

329

Dynamics of a vesicle as a cell mimic: Effects of interior structure, cross-membrane transport, and interaction with filaments  

E-Print Network (OSTI)

Dynamics of a vesicle as a cell mimic: Effects of interior structure, cross-membrane transport, and interaction with filaments The biological membrane is, in essence, a thermodynamically-nonequilibrium lipid bilayer [6, 30, 34, 43, 47] with a variety of molecular motors, ion pumps, or channels residing within [19

Young, Yuan N.

330

Interactions between Copper(II) Complexes of Mono-, Bis-, and Tris(macrocyclic) Ligands and Inorganic or Organic Guests  

E-Print Network (OSTI)

FULL PAPER Interactions between Copper(II) Complexes of Mono-, Bis-, and Tris(macrocyclic) Ligands. Prikhod'ko,[b] and Hans Pritzkow[a] Keywords: Copper / Host-guest complexes / Macrocycles / Molecular recognition Template synthesis The copper(II)-assisted condensation of [Cu(2,3,2-tet)]2+ [2,3,2-tet = bis

Nazarenko, Alexander

331

2-6 Molecular Science Computing Facility  

NLE Websites -- All DOE Office Websites (Extended Search)

MSCF Overview MSCF Overview Molecular Science Computing Facility The Molecular Science Computing Facility (MSCF) supports a wide range of computational activities in environmental molecular research, from benchmark calculations on small mole- cules to reliable calculations on large molecules, and from solids to simulations of large bio- molecules and reactive chemical transport modeling. The MSCF provides an integrated production computing environment with links to external facilities within the U.S. Depart- ment of Energy (DOE), collaborating universities, and industry. Instrumentation & Capabilities * MPP2. Production cluster of 980 HP rx2600 nodes, 1960 1.5 gigahertz IA64 processors, 450 terabytes local disk, 6.8 terabytes memory, 11.8 teraflops * Lustre. Shared cluster

332

Dudley Herschbach: Chemical Reactions and Molecular Beams  

NLE Websites -- All DOE Office Websites (Extended Search)

Dudley Herschbach: Dudley Herschbach: Chemical Reactions and Molecular Beams Resources with Additional Information Dudley Herschbach Courtesy of Texas A&M University As a co-recipient of the 1986 Nobel Prize in Chemistry, 'Dudley Herschbach was cited for "providing a much more detailed understanding of how chemical reactions take place". Using molecular beams, he studied elementary reactions such as K + CH3I and K + Br2, where it became possible to correlate reaction dynamics with the electronic structures of reactants and products. Exchanges proceeded through a persistent complex that lasted for many rotational periods, with product angular distributions reflecting the degree of reagent entanglement. Later this work was extended to H + Cl2, Cl + HI, halogen substitution reactions with vinyl and allyl halides, as well as such systems as Xe + Ar2 → XeAr + Ar. Herschbach has been a pioneer in the measurement and theoretical interpretation of vector properties of reaction dynamics, a field known as "molecular stereodynamics".

333

Classical interaction potentials for diverse materials from ab initio data: a review of potfit  

E-Print Network (OSTI)

Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the method and describe the main features of the code. Particular emphasis is placed on the features added since the initial release: interactions represented by analytical functions, differential evolution as optimization method, and a greatly extended set of interaction models. Beyond the initially present pair and embedded-atom method potentials, potfit can now also optimize angular dependent potentials, charge and dipolar interactions, and electron-temperature-dependent potentials. We demonstrate the functionality of these interaction models using three example systems: phonons in type I clathrates, fracture of {\\alpha}-alumina, and laser-irradiated silicon.

Brommer, Peter; Schopf, Daniel; Beck, Philipp; Roth, Johannes; Trebin, Hans-Rainer

2014-01-01T23:59:59.000Z

334

Interactive splatting of nonrectilinear volumes  

Science Journals Connector (OSTI)

This paper describes various techniques for achieving interactive direct volume rendering of nonrectilinear data sets using fast projection (splatting) methods. The use of graphics hardware, rendering approximations, parallelization and reduced resolution ...

Peter L. Williams

1992-10-01T23:59:59.000Z

335

Non-standard Neutrino Interactions  

E-Print Network (OSTI)

Theories beyond the Standard Model must respect its gauge symmetry. This implies strict constraints on the possible models of Non-Standard Neutrino Interactions (NSIs). We review here the present status of NSIs from the point of view of effective field theory. Our recent work on the restrictions implied by Standard Model gauge invariance is provided along with some examples of possible gauge invariant models featuring non-standard interactions.

D. Hernandez

2009-11-25T23:59:59.000Z

336

Molecular CP-violating magnetic moment  

Science Journals Connector (OSTI)

A concept of CP-violating (T,P-odd) permanent molecular magnetic moments ?CP is introduced. We relate the moments to the electric dipole moment of electron (eEDM) and estimate ?CP for several diamagnetic polar molecules. The moments exhibit a steep, Z5, scaling with the nuclear charge Z of the heavier molecular constituent. A measurement of the CP-violating magnetization of a polarized sample of heavy molecules may improve the present limit on eEDM by several orders of magnitude.

Andrei Derevianko and M. G. Kozlov

2005-10-06T23:59:59.000Z

337

On the emergence of molecular structure  

SciTech Connect

The structure of (a{sup {+-}},a{sup {+-}},b{sup {+-}})-type Coulombic systems is characterized by the effective ground-state density of the a-type particles, computed via nonrelativistic quantum mechanics without introduction of the Born-Oppenheimer approximation. A structural transition is observed when varying the relative mass of the a- and b-type particles, e.g., between atomic H{sup -} and molecular H{sub 2}{sup +}. The particle-density profile indicates a molecular-type behavior for the positronium ion, Ps{sup -}.

Matyus, Edit; Reiher, Markus [Laboratory of Physical Chemistry, ETH Zuerich, Wolfgang-Pauli-Strasse 10, CH-8093 Zuerich (Switzerland); Hutter, Juerg [Institute of Physical Chemistry, University of Zuerich, Winterthurerstrasse 190, CH-8057 Zuerich (Switzerland); Mueller-Herold, Ulrich [Institute of Biogeochemistry and Pollutant Dynamics, ETH Zuerich, Universitaetstrasse 16, CH-8092 Zuerich (Switzerland)

2011-05-15T23:59:59.000Z

338

Lab-based Ultrafast Molecular Structure  

SciTech Connect

The proliferation of various laser-driven approaches to sub-picosecond hard X-ray and short-wavelength radiation generation in the past few decades has opened many avenues for the laboratory-based development of traditionally facility-based short wavelength ultrafast molecular structure science. Together with the introduction of microcalorimeter detection schemes, this opens the floodgates to widespread, decentralized implementation of what were until recently specialist short wavelength techniques. A parallel situation exists for the contemporary adoption of sub-wavelength resolution optical microscopies. In what follows, a few ultrafast molecular structure developments and their rationale are briefly recounted.

Fullagar, Wilfred [Division of Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund (Sweden); Monash Centre for Synchrotron Science / Monash School of Physics / Centre of Excellence for Coherent X-ray Science, Monash University, Clayton, VIC 3800 (Australia); Uhlig, Jens; Gador, Niklas; Maasilta, Ilari; Sundstroem, Villy [Division of Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund (Sweden); Kinnuen, Kimmo [Division of Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund (Sweden); Nanoscience Center, P.O.Box 35, FI-40014 University of Jyvaeskylae (Finland); Wahlstroem, Claes-Goeran [Division of Atomic Physics, Lund Institute of Technology, P.O. Box 118, SE-22100 Lund (Sweden)

2010-06-23T23:59:59.000Z

339

Molecular Hydrogen Emission from Protoplanetary Disks  

E-Print Network (OSTI)

We have modeled self-consistently the density and temperature profiles of gas and dust in protoplanetary disks, taking into account irradiation from a central star. Making use of this physical structure, we have calculated the level populations of molecular hydrogen and the line emission from the disks. As a result, we can reproduce the observed strong line spectra of molecular hydrogen from protoplanetary disks, both in the ultraviolet (UV) and the near-infrared, but only if the central star has a strong UV excess radiation.

H. Nomura; T. J. Millar

2005-05-06T23:59:59.000Z

340

MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS, Mar.  

NLE Websites -- All DOE Office Websites (Extended Search)

MICROBIOLOGY MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS, Mar. 2009, p. 62-70 Vol. 73, No. 1 1092-2172/09/$08.00ϩ0 doi:10.1128/MMBR.00028-08 Copyright © 2009, American Society for Microbiology. All Rights Reserved. Environmental Proteomics: a Paradigm Shift in Characterizing Microbial Activities at the Molecular Level Martin Keller 1 * and Robert Hettich 2 Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, 1 and Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 2 INTRODUCTION .........................................................................................................................................................62 Does Microbial Composition Affect Ecosystem Processes? ................................................................................62 Proteomics

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
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341

Hydration of Clays at the Molecular Scale: The Promising Perspective of Classical Density Functional Theory  

E-Print Network (OSTI)

We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the most recent advances, we show that the strength of this implicit method is that (i) it is in quantitative or semi-quantitative agreement with reference all-atoms simulations (molecular dynamics here) for both the solvation structure and energetics, and that (ii) the computational cost is two to three orders of magnitude less than in explicit methods. The method remains imperfect, in that it locally overestimates the polarization of water close to hydrophylic sites of the clay. The high numerical efficiency of the method is illustrated and exploited to carry a systematic study of the electrostatic and van der Waals components of the surface-solvant interactions within the most popular force field for clays, CLAYFF. Hydration structure and energetics are found to weakly depend u...

Jeanmairet, Guillaume; Levesque, Maximilien; Rotenberg, Benjamin; Borgis, Daniel

2014-01-01T23:59:59.000Z

342

Structure and dynamics of microbe-exuded polymers and their interactions with calcite surfaces.  

SciTech Connect

Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these organo-cation interactions are well suited to predictive molecular modeling studies for investigating the roles of conformation and configuration of polysaccharides on cation binding. In this study, alginic acid was chosen as a model polymer and representative disaccharide and polysaccharide subunits were modeled. The ability of disaccharide subunits to bind calcium and to associate with the surface of calcite was investigated. The findings were extended to modeling polymer interactions with calcium ions.

Cygan, Randall Timothy; Mitchell, Ralph (Harvard University, Cambridge, MA); Perry, Thomas D. (Harvard University, Cambridge, MA)

2005-12-01T23:59:59.000Z

343

Assessing Energetic Contributions to Binding from a Disordered Region in a Protein-Protein Interaction  

SciTech Connect

Many functional proteins are at least partially disordered prior to binding. Although the structural transitions upon binding of disordered protein regions can influence the affinity and specificity of protein complexes, their precise energetic contributions to binding are unknown. Here, we use a model protein-protein interaction system in which a locally disordered region has been modified by directed evolution to quantitatively assess the thermodynamic and structural contributions to binding of disorder-to-order transitions. Through X-ray structure determination of the protein binding partners before and after complex formation and isothermal titration calorimetry of the interactions, we observe a correlation between protein ordering and binding affinity for complexes along this affinity maturation pathway. Additionally, we show that discrepancies between observed and calculated heat capacities based on buried surface area changes in the protein complexes can be explained largely by heat capacity changes that would result solely from folding the locally disordered region. Previously developed algorithms for predicting binding energies of protein-protein interactions, however, are unable to correctly model the energetic contributions of the structural transitions in our model system. While this highlights the shortcomings of current computational methods in modeling conformational flexibility, it suggests that the experimental methods used here could provide training sets of molecular interactions for improving these algorithms and further rationalizing molecular recognition in protein-protein interactions.

S Cho; C Swaminathan; D Bonsor; M Kerzic; R Guan; J Yang; C Kieke; P Anderson; D Kranz; et al.

2011-12-31T23:59:59.000Z

344

Final Technical Report for "Feature Extraction, Characterization, and Visualization for Protein Interaction via Geometric and Topological Methods"  

SciTech Connect

Shape analysis plays an important role in many applications. In particular, in molecular biology, analyzing molecular shapes is essential to the fundamental problem of understanding how molecules interact. This project aims at developing efficient and effective algorithms to characterize and analyze molecular structures using geometric and topological methods. Two main components of this project are (1) developing novel molecular shape descriptors; and (2) identifying and representing meaningful features based on those descriptors. The project also produces accompanying (visualization) software. Results from this project (09/2006â??10/2009) include the following publications. We have also set up web-servers for the software developed in this period, so that our new methods are accessible to a broader scientific community. The web sites are given below as well. In this final technical report, we first list publications and software resulted from this project. We then briefly explain the research conducted and main accomplishments during the period of this project.

Wang, Yusu

2013-03-25T23:59:59.000Z

345

Prediction of flow rates through an orifice at pressures corresponding to the transition between molecular and isentropic flow  

SciTech Connect

A model of compressible flow through an orifice, in the region of transition from free molecular to isentropic expansion flow, has been developed and tested for accuracy. The transitional or slip regime is defined as the conditions where molecular interactions are too many for free molecular flow modeling, yet not great enough for isentropic expansion flow modeling. Due to a lack of literature establishing a well-accepted model for predicting transitional flow, it was felt such work would be beneficial. The model is nonlinear and cannot be satisfactorily linearized for a linear regression analysis. Consequently, a computer routine was developed which minimized the sum of the squares of the residual flow for the nonlinear model. The results indicate an average accuracy within 15% of the measured flow throughout the range of test conditions. Furthermore, the results of the regression analysis indicate that the transitional regime lies between Knudsen numbers of approximately 2 and 45. 4 refs., 3 figs., 1 tab.

DeMuth, S.F.; Watson, J.S.

1985-01-01T23:59:59.000Z

346

Local Depolarization in Hydrophobic and Hydrophilic Ionic Liquids/Water Mixtures: Car–Parrinello and Classical Molecular Dynamics Simulation  

Science Journals Connector (OSTI)

Local Depolarization in Hydrophobic and Hydrophilic Ionic Liquids/Water Mixtures: Car–Parrinello and Classical Molecular Dynamics Simulation ... Their analysis of the molecular electrostatic properties compared with the previous work on smaller number of ion pairs per unit cell shows that the immediate liquid environment predominantly affects the molecular electric dipole moments, whereas the bulk contributions appear to be minor. ... The ion-pair/water interaction energy (Einter), which is defined as the difference between the energy of the ion pair and water system (EIL-W) and the sum of the energies of the single ion pair (EIL) and water (EW), can be calculated by:(1)Each complex and corresponding water and anion were optimized for structure and energy at the B3LYP/6-311++G(d,p) level of theory by the above computational procedure. ...

Mohammad Hadi Ghatee; Amin Reza Zolghadr

2013-01-08T23:59:59.000Z

347

Technology Enhanced Interaction Framework Kewalin Angkananon  

E-Print Network (OSTI)

Technology Enhanced Interaction Framework Kewalin Angkananon ECS University of Southampton interaction framework to help design technology to support communication between people and improve interactions between people, technology and objects, particularly in complex situations. A review of existing

348

On the Mechanisms of OH Radical Induced DNA-Base Damage:? A Comparative Quantum Chemical and Car?Parrinello Molecular Dynamics Study  

Science Journals Connector (OSTI)

We present a detailed Car?Parrinello molecular dynamics study of DNA bases in explicit water interacting with an OH radical. ... Thus, we choose to compute the power spectrum of guanine in the gas phase and in the presence of 21 and 56 waters. ...

Yudong Wu; Christopher J. Mundy; Michael E. Colvin; Roberto Car

2004-02-25T23:59:59.000Z

349

Sympathetic Cooling of Complex Molecular Ions to Millikelvin Temperatures A. Ostendorf, C. B. Zhang, M. A. Wilson, D. Offenberg, B. Roth, and S. Schiller  

E-Print Network (OSTI)

, an ensemble of 830 laser-cooled 138Ba ions cooled 200 molecular ions to less than 115 mK. The demonstrated- duced by atom-to-molecule conversion methods in ultra- cold atomic gases [1]. Cold magnetic few and triatomic molecules to tens of mK by Coulomb interaction with laser-cooled atomic ions in radio

Schiller, Stephan

350

Hydrophobic force field as molecular alternative to surface-area models  

SciTech Connect

An effective force field for hydrophobic interactions is developed based on a modified potential-of-mean-force (PMF) expansion of the effective many-body interactions between nonpolar molecules in water. For the simplest nonpolar solutes in water, hard particles, the modified PMF expansion is exact in both limiting cases of infinite separation and perfect overlap. The hydrophobic interactions are parametrized by using the information-theory model of hydrophobic hydration. The interactions between nonpolar solutes are short-ranged and can be evaluated efficiently on a computer. The force field is compared with simulation data for alkane conformational equilibria in water as well as a model for the formation of a hydrophobic core of a protein. The modified PMF expansion can be extended to solutes with attractive interactions. The observed accuracy, computational efficiency, and atomic detail of the model suggest that this simple hydrophobic force field can lead to a molecular alternative for phenomenological surface-area models with applications in ligand-binding and protein-folding studies.

Hummer, G.

1999-07-07T23:59:59.000Z

351

Protein Structure Suggests Role as Molecular Adapter  

NLE Websites -- All DOE Office Websites (Extended Search)

Protein Structure Suggests Role Protein Structure Suggests Role as Molecular Adapter Protein Structure Suggests Role as Molecular Adapter Print Wednesday, 24 June 2009 00:00 To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the replisome. An essential step in replisome assembly is the loading of ring-shaped helicases (motor proteins) onto the separated strands of DNA. Dedicated ATP-fueled proteins regulate the loading; however, the mechanism by which these proteins recruit and deposit helicases has remained unclear. To better understand this process, researchers at the University of California, Berkeley, recently determined the structure of the ATPase region of DnaC, a bacterial helicase loader. The structure revealed that DnaC is a close cousin of DnaA, the protein thought to be responsible for unwinding DNA. Unexpectedly, the team further found that DnaC forms a right-handed helix similar to the state adopted by ATP-bound DnaA. These findings, together with biochemical studies, implicate DnaC as a molecular adapter that uses ATP-activated DnaA as a docking site for ensuring that DnaB (the ring-shaped helicase) is correctly deposited at the onset of replication.

352

Nanoscale Molecular Transport by Synthetic DNA Machines  

E-Print Network (OSTI)

Nanoscale Molecular Transport by Synthetic DNA Machines Jong-Shik Shin1 and Niles A. Pierce1,2 1 a processive bipedal DNA walker. Powered by externally controlled DNA fuel strands, the walker locomotes with a 5 nm stride by advancing the trailing foot to the lead at each step. On a periodic DNA track

Pierce, Niles A.

353

Computing by molecular self-assembly  

Science Journals Connector (OSTI)

...algorithmic, programmable self-assembled structures. Synthetic DNA molecules have been designed and shown to assemble into...nl049527q ) 32 Shin, J.-S. , Pierce, N. A. 2004 A synthetic DNA walker for molecular transport. J. Am. Chem. Soc...

2012-01-01T23:59:59.000Z

354

Molecular Chemistry of Consequence to Renewable Energy  

Science Journals Connector (OSTI)

Molecular Chemistry of Consequence to Renewable Energy ... The construction of energy conversion cycles aimed at driving unfavorable, small-molecule activation reactions with solar photons confront daunting challenges because they rely on chemical transformations not understood at the most basic levels. ...

Jillian L. Dempsey; Arthur J. Esswein; David R. Manke; Joel Rosenthal; Jake D. Soper; Daniel G. Nocera

2005-09-26T23:59:59.000Z

355

Biogenic gas nanostructures as ultrasonic molecular reporters  

E-Print Network (OSTI)

Biogenic gas nanostructures as ultrasonic molecular reporters Mikhail G. Shapiro1,2,3 *, Patrick W on the nanoscale. Here, we introduce a new class of reporters for ultrasound based on genetically encoded gas nanostructures from microorganisms, including bacteria and archaea. Gas vesicles are gas-filled protein

Schaffer, David V.

356

DNA-Based Optomechanical Molecular Motor  

Science Journals Connector (OSTI)

A particularly rich and promising use of this force spectroscopy setup is for constructing molecular motors. ... The resulting structure?function insights are important for future DNA motor design. ... The quantum yield of the trans to cis isomerization using 365 nm (5.5 × 10?19 J) photons is ?0.1, and hence, 10 of these photons are required per cycle. ...

Martin McCullagh; Ignacio Franco; Mark A. Ratner; George C. Schatz

2011-02-22T23:59:59.000Z

357

Evolvement of molecular nanomagnets in China  

Science Journals Connector (OSTI)

...51] reported a family of linear Dy3 and...for applications in multi-ferroic materials...Very recently, a multi-functional trianglar...generate molecular multi-ferroic materials...with anisotropic building blocks raised by...In addition, the heat-capacity measurements...

2013-01-01T23:59:59.000Z

358

Molecular hydrogen in Lyman alpha emitters  

Science Journals Connector (OSTI)

......undamped by neutral hydrogen. The main features...calculated including dust production due to SNe II, assuming...to which the neutral hydrogen fraction of at z (5...2011a). 3MOLECULAR HYDROGEN PHYSICS H2 can be formed in galaxies by two main methods: the first, and rather......

Livia Vallini; Pratika Dayal; Andrea Ferrara

2012-04-21T23:59:59.000Z

359

Reaction dynamics in polyatomic molecular systems  

SciTech Connect

The goal of this program is the development of theoretical methods and models for describing the dynamics of chemical reactions, with specific interest for application to polyatomic molecular systems of special interest and relevance. There is interest in developing the most rigorous possible theoretical approaches and also in more approximate treatments that are more readily applicable to complex systems.

Miller, W.H. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01T23:59:59.000Z

360

Molecular Dynamics Simulations of Supported Pt Nanoclusters  

E-Print Network (OSTI)

¤Introduction and Background ¤Constructing a Physical Model ¤Details of the Simulation ¤Results and Conclusions · Petroleum reformation · Gasification of biomass for biofuels #12;Previous Investigation of NanoclustersMolecular Dynamics Simulations of Supported Pt Nanoclusters Jeffrey Moore #12;A Brief Outline

Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

Hypersonic Molecular Shocks in Star Forming Regions  

E-Print Network (OSTI)

Much emission from star forming regions is from shock-excited gas. Shocks in molecular clouds are still not fully understood, as magnetic fields, dust and chemistry all play significant roles. I review the history, physics and current work in understanding these shocks, and in their possible use as diagnostics of local conditions.

Brand, P W J L

2006-01-01T23:59:59.000Z

362

Hypersonic Molecular Shocks in Star Forming Regions  

E-Print Network (OSTI)

Much emission from star forming regions is from shock-excited gas. Shocks in molecular clouds are still not fully understood, as magnetic fields, dust and chemistry all play significant roles. I review the history, physics and current work in understanding these shocks, and in their possible use as diagnostics of local conditions.

Peter W. J. L. Brand

2006-09-08T23:59:59.000Z

363

Molecular gas in nearby powerful radio galaxies  

E-Print Network (OSTI)

We report the detection of CO(1-0) and CO(2-1) emission from the central region of nearby 3CR radio galaxies (z$gas content is below 10$^9$ \\msun. Their individual CO emission exhibit, for 5 cases, a double-horned line profile that is characteristic of an inclined rotating disk with a central depression at the rising part of its rotation curve. The inferred disk or ring distributions of the molecular gas is consistent with the observed presence of dust disks or rings detected optically in the cores of the galaxies. We reason that if their gas originates from the mergers of two gas-rich disk galaxies, as has been invoked to explain the molecular gas in other radio galaxies, then these galaxies must have merged a long time ago (few Gyr or more) but their remnant elliptical galaxies only recently (last 10$^7$ years or less) become active radio galaxies. Instead, we argue the the cannibalism of gas-rich galaxies provide a simpler explanation for the origin of molecular gas in the elliptical hosts of radio galaxies (Lim et al. 2000). Given the transient nature of their observed disturbances, these galaxies probably become active in radio soon after the accretion event when sufficient molecular gas agglomerates in their nuclei.

S. Leon; J. Lim; F. Combes; D. Van-Trung

2001-07-26T23:59:59.000Z

364

Cellular/Molecular Separate Ca2  

E-Print Network (OSTI)

Cellular/Molecular Separate Ca2 Sources Are Buffered by Distinct Ca2 Handling Systems in Aplysia's University, Kingston, Ontario K7L 3N6, Canada AlthoughthecontributionofCa2 bufferingsystemscanvarybetweenneuronaltypesandcellularcompartments,itisunknownwhether distinct Ca2 sources within a neuron have different buffers. As individual Ca2

Blohm, Gunnar

365

Molecular subtyping scheme for Salmonella panama.  

Science Journals Connector (OSTI)

...Molecular subtyping scheme for Salmonella panama J Stanley N Baquar A Burnens Virus Reference...describe a genotyping scheme for Salmonella panama. Defined probes specific for the 16S...element IS200 were generated by PCR from S. panama and were used to probe genomic Southern...

J Stanley; N Baquar; A Burnens

1995-05-01T23:59:59.000Z

366

High Performance Subgraph Mining in Molecular Compounds  

E-Print Network (OSTI)

High Performance Subgraph Mining in Molecular Compounds Giuseppe Di Fatta1,2 and Michael R data makes distributed graph mining techniques particularly relevant. In this paper, we present method has been evaluated on the well-known National Cancer Institute's HIV-screening dataset, where

Reiterer, Harald

367

Finding Discriminative Molecular Fragments Christian Borgelt1  

E-Print Network (OSTI)

a novel molecule will be active or inactive, so that future chemical tests can be focused on the most molecular fragments to discriminate between active and inactive molecules. In this paper we review classifiers that predict for a novel molecule whether it will be active or inactive, for example, w

Borgelt, Christian

368

Molecular Coordination of Hierarchical Self-Assembly  

E-Print Network (OSTI)

Molecular Coordination of Hierarchical Self-Assembly Technical Report UT-CS-10-662 Bruce J. Mac to self-assemble into multiscale complex hierarchical systems. Keywords: algorithmic assembly, embodied, nano communication, nanofabrication, nanotechnology, Moore's Law, self-assembly, self-organization. 1

MacLennan, Bruce

369

Asymptotic Analysis of Cooperative Molecular Motor System  

E-Print Network (OSTI)

Polytechnic Institute 3Duke University 4University of Florida 5Pennsylvania State University May 17, 2011 Work Biological engines which catabolize ATP (fuel) to do useful work in a biological cell. Molecular pumps of ATP (fuel) to activate chemically-driven steps physical search for binding sites We will focus

Durrett, Richard

370

Generator-coordinate theory of molecular spectra  

Science Journals Connector (OSTI)

We review the merits and shortcomings of the Born-Oppenheimer separation and suggest a nonadiabatic approach to molecular spectra using the generator-coordinate method. The adiabatic approximation and the new scheme are worked out in parallel for diatomic molecules.

Luc Lathouwers

1978-11-01T23:59:59.000Z

371

ScheduleDay 1: Molecular Evolution Introduction  

E-Print Network (OSTI)

-Cantor Model Do Exercise Read Ponting, study slides from day 3 and find questions. Day 3: Comparative Genomics Lecture: Comparative Genomics Prepare Projects Practical: Models of Sequence Evolution Read HSW1, study questions. Day 10: Projects Project 1 ­ Population Genomics: Selective Sweeps Project 2 ­ Molecular

Goldschmidt, Christina

372

Molecular Evolutionary Analysis of Cancer Cell Lines  

Science Journals Connector (OSTI)

...Molecular Evolutionary Analysis of Cancer Cell Lines Yan Zhang 1 Michael J. Italia 2 Kurt R...phylogenetic analysis of 353 cancer cell lines based on multiple sequence alignments of...Reconstructed phylogenetic trees cluster cell lines by shared DNA variant patterns rather than...

Yan Zhang; Michael J. Italia; Kurt R. Auger; Wendy S. Halsey; Stephanie F. Van Horn; Ganesh M. Sathe; Michal Magid-Slav; James R. Brown; Joanna D. Holbrook

2010-02-01T23:59:59.000Z

373

Ernst Klenk Symposium in Molecular Medicine  

E-Print Network (OSTI)

30th Ernst Klenk Symposium in Molecular Medicine Sept. 21 - 23, 2014 DNA Damage Response and Repair Mechanisms in Aging and Disease Ernst Klenk Lecture - Jan H. J. Hoeijmakers - Rotterdam, NL Program and further information: www.zmmk.uni-koeln.de Participation is free of charge - free registration: klenk-symposium

Lübeck, Universität zu

374

A Molecular Model of Action Potentials  

Science Journals Connector (OSTI)

...other things by the electric field and various...other things by the electric field and various...other things by the electric field and various allosteric...biological impact in terms of elementary molecular processes...breakdown of membrane resistance, the graded response...

D. M. Dubois; E. Schoffeniels

1974-01-01T23:59:59.000Z

375

Molecular sieving silica membrane fabrication process  

DOE Patents (OSTI)

A process for producing a molecular sieve silica membrane comprising depositing a hybrid organic-inorganic polymer comprising at least one organic constituent and at least one inorganic constituent on a porous substrate material and removing at least a portion of the at least one organic constituent of the hybrid organic-inorganic polymer, forming a porous film.

Raman, Narayan K. (400 Maple St. SE., Apartment 112, Albuquerque, NM 87106); Brinker, Charles Jeffrey (14 Eagle Nest Dr., NE., Albuquerque, NM 87122)

1998-01-01T23:59:59.000Z

376

Molecular sieving silica membrane fabrication process  

DOE Patents (OSTI)

A process for producing a molecular sieve silica membrane comprising depositing a hybrid organic-inorganic polymer comprising at least one organic constituent and at least one inorganic constituent on a porous substrate material and removing at least a portion of the at least one organic constituent of the hybrid organic-inorganic polymer, forming a porous film.

Raman, Narayan K. (Monroeville, PA); Brinker, Charles Jeffrey (Albuquerque, NM)

1999-01-01T23:59:59.000Z

377

A General Framework for Interactive Television News.  

E-Print Network (OSTI)

??We design a complete interactive television news system. We develop a news production system that allows for the creation of flexible, content-rich interactive news. This… (more)

Sellers, Benjamin Bart

2012-01-01T23:59:59.000Z

378

Fundamentals of Laser-Material Interactions  

Science Journals Connector (OSTI)

The following chapter illustrates the basic physical processes occurring during laser-material interaction. It considers fundamentals of electrodynamics in relation to electron–phonon interaction, electromagne...

Ettore Carpene; Daniel Höche; Peter Schaaf

2010-01-01T23:59:59.000Z

379

Effect of polymer molecular weight on the absorption of polyacrylic acid at the alumina-water interface  

Science Journals Connector (OSTI)

The absorption and electrokinetic characteristics of alumina suspensions in the presence of polyacrylic acid as a dispersant have been studied. The adsorption isotherms exhibit high-affinity Langmuirian behaviour. The adsorption density decreases with increasing in pH, while it increases with increasing molecular weight of the polymer. Electrokinetic studies indicate specific adsorption at and above the isoelectric point of the alumina sample. Possible mechanisms of interaction between alumina and polyacrylic acid are discussed.

D. Santhiya; G. Nandini; S. Subramanian; K.A. Natarajan; S.G. Malghan

1998-01-01T23:59:59.000Z

380

Production of 26A1 and other extinct radionuclides by low-energy heavy cosmic rays in molecular clouds  

Science Journals Connector (OSTI)

... when heavy cosmic rays interact with ambient H and He in the molecular clouds. The Solar-System cosmic-ray flux is too low (by a factor of 30) (ref. ... energies as low as 10 MeV per nucleon is not known from observations in the Solar System6. The Compton telescope team4 therefore suggests heavy cosmic rays are 30 times more ...

Donald D. Clayton

1994-03-17T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

All-Optical Production of quantum degeneracy and molecular BEC of $^6$Li  

E-Print Network (OSTI)

We achieve a highly degenerate and strongly interacting Fermi gas in a mixture of the two lowest hyperfine states of $^6$Li by direct evaporative cooling in a high power crossed optical dipole trap. The trap is loaded from a large atom number magneto-optical trap (MOT) which is realized by a laser system of 2.5-watts intracavity-frequency-doubled light output at 671 nm. With this system, we also demonstrate the production of a molecular Bose-Einstein condensates (mBEC), and observe the anisotropic expansion of Fermi gases in the so-called BEC-BCS crossover regime.

Shujing Deng; Pengpeng Diao; Qianli Yu; Haibin Wu

2015-02-01T23:59:59.000Z

382

All-Optical Production of quantum degeneracy and molecular BEC of $^6$Li  

E-Print Network (OSTI)

We achieve a highly degenerate and strongly interacting Fermi gas in a mixture of the two lowest hyperfine states of $^6$Li by direct evaporative cooling in a high power crossed optical dipole trap. The trap is loaded from a large atom number magneto-optical trap (MOT) which is realized by a laser system of 2.5-watts intracavity-frequency-doubled light output at 671 nm. With this system, we also demonstrate the production of a molecular Bose-Einstein condensates (mBEC), and observe the anisotropic expansion of Fermi gases in the so-called BEC-BCS crossover regime.

Deng, Shujing; Yu, Qianli; Wu, Haibin

2015-01-01T23:59:59.000Z

383

Wetting kinetics of water nano-droplet containing non-surfactant nanoparticles: A molecular dynamics study  

SciTech Connect

In this Letter, dynamic wetting of water nano-droplets containing non-surfactant gold nanoparticles on a gold substrate is examined via molecular dynamics simulations. The results show that the addition of non-surfactant nanoparticles hinders the nano-second droplet wetting process, attributed to the increases in both surface tension of the nanofluid and friction between nanofluid and substrate. The droplet wetting kinetics decreases with increasing nanoparticle loading and water-particle interaction energy. The observed wetting suppression and the absence of nanoparticle ordering near the contact line of nano-sized droplets differ from the wetting behaviors reported from nanofluid droplets of micron size or larger.

Lu, Gui [Key Laboratory for Thermal Science and Power Engineering of MOE, Beijing Key Laboratory for CO2 Utilization and Reduction Technology, Tsinghua University, Beijing 100084 (China) [Key Laboratory for Thermal Science and Power Engineering of MOE, Beijing Key Laboratory for CO2 Utilization and Reduction Technology, Tsinghua University, Beijing 100084 (China); Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, Pennsylvania 19104 (United States); Hu, Han; Sun, Ying, E-mail: yyduan@tsinghua.edu.cn, E-mail: ysun@coe.drexel.edu [Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, Pennsylvania 19104 (United States)] [Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, Pennsylvania 19104 (United States); Duan, Yuanyuan, E-mail: yyduan@tsinghua.edu.cn, E-mail: ysun@coe.drexel.edu [Key Laboratory for Thermal Science and Power Engineering of MOE, Beijing Key Laboratory for CO2 Utilization and Reduction Technology, Tsinghua University, Beijing 100084 (China)] [Key Laboratory for Thermal Science and Power Engineering of MOE, Beijing Key Laboratory for CO2 Utilization and Reduction Technology, Tsinghua University, Beijing 100084 (China)

2013-12-16T23:59:59.000Z

384

An idealized molecular geometry library for refinement of poorly behaved molecular fragments with constraints  

Science Journals Connector (OSTI)

An idealized molecular geometry library has been created as a web site to be used for refinement of difficult structures with constrained fragment geometries. The library application is illustrated with a practical example.

Guzei, I.A.

2014-03-28T23:59:59.000Z

385

Molecular engineering of oligomerization and metabolite channeling through a molecular tunnel of carbamoyl phosphate synthetase  

E-Print Network (OSTI)

pairs of allosteric domains. No significant dependence of the specific catalytic activity on the protein concentration could be detected. The molecular tunnel within CPS was inspected in order to characterize the role on kinetic properties. Gln-22, Ala...

Kim, Jungwook

2004-09-30T23:59:59.000Z

386

Running Interactive Jobs on Franklin  

NLE Websites -- All DOE Office Websites (Extended Search)

Interactive Jobs Interactive Jobs Interactive Jobs Serial Code or Commands Franklin is a massively parallel high-performance computing platform and is intended and designed to run large parallel codes. While it is possible to run serial jobs on Franklin, it is discouraged. Any code or command that is not preceeded by the aprun command will execute serially on a service (usually login) node. The login nodes are for executing general UNIX shell commands, building code, and submitting jobs intended to run on the compute nodes. The service nodes are shared by many users, so. please do not run your compute- or memory-intensive jobs on these nodes. NERSC may kill running processes that severely degrade service node performance. If your job will run for more than 5 minutes, or use more than 1 GB of memory it should not

387

Interactions between comoving magnetic microswimmers  

Science Journals Connector (OSTI)

The artificial microswimmer [R. Dreyfus et al., Nature (London) 437, 862 (2005)] whose mechanism of propulsion is the magnetically driven undulation of a flagellum-like tail composed of chemically linked paramagnetic beads can be used as a physical model with which to study low-Reynolds-number swimming. Understanding how such swimmers interact provides insight into the related problem of quantifying the hydrodynamic interactions between microorganisms. In this study, particle-based numerical simulations are conducted of two comoving artificial swimmers. The resulting swimming speeds are determined over a range of separations for swimmers driven by planar and rotational magnetic fields. The far-field hydrodynamic interactions are analyzed and found to decay as h?2 where h is the separation distance. Additionally, the role of the interswimmer magnetic forces is determined.

Eric E. Keaveny and Martin R. Maxey

2008-04-16T23:59:59.000Z

388

The Molecular Ingenuity of a Unique Fish Scale  

NLE Websites -- All DOE Office Websites (Extended Search)

The Molecular Ingenuity of a Unique Fish Scale The Molecular Ingenuity of a Unique Fish Scale Print Monday, 25 November 2013 12:06 Arapaima gigas, a freshwater fish found in the...

389

Processing and thermal properties of molecularly oriented polymers  

E-Print Network (OSTI)

High molecular weight polymers that are linear in molecular construction can be oriented such that some of their physical properties in the oriented direction are enhanced. For over 50 years polymer orientation and processing ...

Skow, Erik (Erik Dean)

2007-01-01T23:59:59.000Z

390

Optical activity of electronically delocalized molecular aggregates: Nonlocal response formulation  

E-Print Network (OSTI)

Optical activity of electronically delocalized molecular aggregates: Nonlocal response formulation and optical rotation in small optically active molecules, larger conjugated molecules, and molecular aggregates is developed using spatially nonlocal electric and magnetic optical response tensors (r

Mukamel, Shaul

391

Ising Chain with Competing Interactions  

Science Journals Connector (OSTI)

The one-dimensional spin-½ Ising model is solved exactly with very long-range, equivalent-neighbor ferromagnetic interactions of strength JLR superimposed on nearest-neighbor anti-ferromagnetic interactions of strength -Jsr. For -JlrJsr >R=3. 1532... there is a critical point of classical type in zero field. For 2-JlrJsr=R the critical exponents take the values ?=14, ?=1=??, ?=5, and 0=????=12. For 2is of first order, and the critical points which occur in finite field are of classical type. For 0is no phase transition in zero field, although there are classical critical points in a field.

John F. Nagle

1970-11-01T23:59:59.000Z

392

Dynamical Properties of Interaction Data  

E-Print Network (OSTI)

Network dynamics are typically presented as a time series of network properties captured at each period. The current approach examines the dynamical properties of transmission via novel measures on an integrated, temporally extended network representation of interaction data across time. Because it encodes time and interactions as network connections, static network measures can be applied to this "temporal web" to reveal features of the dynamics themselves. Here we provide the technical details and apply it to agent-based implementations of the well-known SEIR and SEIS epidemiological models.

Bramson, Aaron

2015-01-01T23:59:59.000Z

393

BNL | Aerosol, Cloud, Precipitation Interactions  

NLE Websites -- All DOE Office Websites (Extended Search)

Cloud-Aerosol-Precipitation Interactions Cloud-Aerosol-Precipitation Interactions Atmospheric aerosols exert important "indirect effects" on clouds and climate by serving as cloud condensation nuclei (CCN) and ice nuclei that affect cloud radiative and microphysical properties. For example, an increase in CCN increases the number concentration of droplets enhances cloud albedo, and suppresses precipitation that alters cloud coverage and lifetime. However, in the case of moist and strong convective clouds, increasing aerosols may increase precipitation and enhance storm development. Although aerosol-induced indirect effects on climate are believed to have a significant impact on global climate change, estimating their impact continues to be one of the most uncertain climate forcings.

394

Belowground Carbon Cycling Processes at the Molecular Scale  

NLE Websites -- All DOE Office Websites (Extended Search)

919 919 Belowground Carbon Cycling Processes at the Molecular Scale An EMSL Science Theme Advisory Panel Workshop Workshop Date: February 19-21, 2013 Prepared for the U.S. Department of Energy's Office of Biological and Environmental Research under Contract DE-AC05-76RL01830 Pacific Northwest National Laboratory Richland, Washington 99352 Belowground Carbon Cycling Processes at the Molecular Scale iii Executive Summary As part of the Belowground Carbon Cycling Processes at the Molecular Scale workshop, an Environmental Molecular

395

Comment on "Efficiency of Isothermal Molecular Machines at Maximum Power"  

E-Print Network (OSTI)

Comment on "Efficiency of Isothermal Molecular Machines at Maximum Power" (PRL 108, 210602 (2012), arXiv:1201.6396)

Yunxin Zhang

2012-06-06T23:59:59.000Z

396

Nanotechnology for Molecular Imaging and Image-Guided Surgery  

Science Journals Connector (OSTI)

Recent development in bioconjugated nanoparticles opens new opportunities for in-vivo molecular imaging and image-guided cancer surgery.

Nie, Shuming

397

Molecular dynamics simulation and ab intio studies of electrolytes...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Molecular dynamics simulations: Properties of bulk electrolytes (structure, thermodynamics, transport), interfacial properties of electrolyte at electroactive interfaces,...

398

2010-2011 SECTION IV: ATOMIC, MOLECULAR AND MATERIALS SCIENCE  

NLE Websites -- All DOE Office Websites (Extended Search)

Kinetic energy release in the dissociations of doubly and triply charged molecular ions V. Horvat and R. L. Watson...

399

Synthesis and Stability of Liquid Molecular DT  

Science Journals Connector (OSTI)

Tritium Properties and Interactions with Material / Proceedings of the Third Topical Meeting on Tritium Technology in Fission, Fusion and Isotopic Applications (Toronto, Ontario, Canada, May 1-6, 1988)

E. M. Fearon; R. G. Garza; C. M. Griffith; S. R. Mayhugh; E. R. Mapoles; J. D. Sater; P. C. Souers; R. T. Tsugawa; J. R. Gaines; G. W. Collins

400

Please Supply Short Title 1 MOLECULAR BIOTECHNOLOGY Volume 34, 2006  

E-Print Network (OSTI)

Please Supply Short Title 1 MOLECULAR BIOTECHNOLOGY Volume 34, 2006 Job: Molecular Biotechnology Biotechnology 2006 Humana Press Inc. All rights of any nature whatsoever reserved. ISSN: 1073­6085/Online ISSN and insect-resistance #12;Job: Molecular Biotechnology Operator: SV Chapter: Budak/MB06-0022 Date: 6/06 Pub

Yanikoglu, Berrin

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

www.cambridge.org/us/9780521194280 Molecular Machines in  

E-Print Network (OSTI)

www.cambridge.org/us/9780521194280 Molecular Machines in Biology Workshop of the Cell Joachim Frank Columbia University, New York About the Book The concept of molecular machines in biology has transformed, translation, protein folding, and protein degradation, are all carried out by molecular machines. This volume

Grishok, Alla

402

The Determination of Molecular Structure from Rotational Spectra  

DOE R&D Accomplishments (OSTI)

An analysis is presented concerning the average molecular configuration variations and their effects on molecular structure determinations. It is noted that the isotopic dependence of the zero-point is often primarily governed by the isotopic variation of the average molecular configuration. (J.R.D.)

Laurie, V. W.; Herschbach, D. R.

1962-07-00T23:59:59.000Z

403

Toolkit support for interactive projected displays  

Science Journals Connector (OSTI)

This paper presents a software toolkit designed to enable the rapid development of multimedia-rich, multi-touch enabled, and interactive projection-based displays. For instance: door displays, floor displays, wall displays, and interactive tables. Despite ... Keywords: deployments, experimentation, interaction, interactive surface, multi-touch, projection mapping, toolkit, ubiquitous displays

John Hardy; Jason Alexander

2012-12-01T23:59:59.000Z

404

UBIQUITOUS COMPUTING AND INTERACTION Kaj Grnbk, Professor,  

E-Print Network (OSTI)

actuator based interaction >"Gamification" of training >Performance measurement >In near future also focus

405

Numerical Modelling of Interaction between  

E-Print Network (OSTI)

plasma in arc furnace used in toxic waste destruction Plasma etching semiconductor High intensity arc lamp Electrode temperature after 1ms of arcing with power density of 3x109 W.m-2 Electrode temperatureNumerical Modelling of Interaction between the Electric Arc and Electrodes Principal researcher: W

Sóbester, András

406

Precision Tests of Electroweak Interactions  

SciTech Connect

The status of the precision tests of the electroweak interactions is reviewed in this paper. An emphasis is put on the Standard Model analysis based on measurements at LEP/SLC and the Tevatron. The results of the measurements of the electroweak mixing angle in the NuTeV experiment and the future prospects are discussed.

Akhundov, Arif [Institute of Physics, Azerbaijan Academy of Sciences, 370143 Baku (Azerbaijan); Departamento de Fisica Teorica and IFIC, Universidad de Valencia-CSIC, 46100 Valencia (Spain)

2008-04-21T23:59:59.000Z

407

Interacting new generalized Chaplygin gas  

E-Print Network (OSTI)

We have presented a model in which the new generalized Chaplygin gas interacts with matter. We find that there exists a stable scaling solution at late times in the evolution of the universe. Moreover, the phantom crossing scenario is observed in this model.

Mubasher Jamil

2009-10-20T23:59:59.000Z

408

Mapping Interactions Within the Evolving  

E-Print Network (OSTI)

Laboratory School of Library and Information Science Indiana University, Bloomington, IN http://cns.iu.edu 13 #12;Research Questions · What interactions are made visible by analysis of formal communication messages over 2 years (Jan. `09 to Jan. `11) ­ Subscription lists, retrieved toward the middle and end

Menczer, Filippo

409

Atomic spectral methods for molecular electronic structure calculations  

Science Journals Connector (OSTI)

Theoretical methods are reported for ab initio calculations of the adiabatic (Born–Oppenheimer) electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. An outer product of complete sets of atomic eigenstates familiar from perturbation-theoretical treatments of long-range interactions is employed as a representational basis without prior enforcement of aggregate wave function antisymmetry. The nature and attributes of this atomic spectral-product basis are indicated completeness proofs for representation of antisymmetric states provided convergence of Schrödinger eigenstates in the basis established and strategies for computational implemention of the theory described. A diabaticlike Hamiltonian matrix representative is obtained which is additive in atomic-energy and pairwise-atomic interaction-energy matrices providing a basis for molecular calculations in terms of the (Coulombic) interactions of the atomic constituents. The spectral-product basis is shown to contain the totally antisymmetric irreducible representation of the symmetric group of aggregate electron coordinate permutations once and only once but to also span other (non-Pauli) symmetric group representations known to contain unphysical discrete states and associated continua in which the physically significant Schrödinger eigenstates are generally embedded. These unphysical representations are avoided by isolating the physical block of the Hamiltonian matrix with a unitary transformation obtained from the metric matrix of the explicitly antisymmetrized spectral-product basis. A formal proof of convergence is given in the limit of spectral closure to wave functions and energy surfaces obtained employing conventional prior antisymmetrization but determined without repeated calculations of Hamiltonian matrix elements as integrals over explicitly antisymmetric aggregate basis states. Computational implementations of the theory employ efficient recursive methods which avoid explicit construction the metric matrix and do not require storage of the full Hamiltonian matrix to isolate the antisymmetric subspace of the spectral-product representation. Calculations of the lowest-lying singlet and triplet electronic states of the covalent electron pair bond ( H 2 ) illustrate the various theorems devised and demonstrate the degree of convergence achieved to values obtained employing conventional prior antisymmetrization. Concluding remarks place the atomic spectral-product development in the context of currently employed approaches for ab initio construction of adiabatic electronic eigenfunctions and potential energy surfaces provide comparisons with earlier related approaches and indicate prospects for more general applications of the method.

P. W. Langhoff; J. A. Boatz; R. J. Hinde; J. A. Sheehy

2004-01-01T23:59:59.000Z

410

MEIS: Molecular Environmental & Interface Science  

NLE Websites -- All DOE Office Websites (Extended Search)

People People BL 11-2 Reports &Publications Model Compound Library SixPACK Glitch Curves MES User Resources & Instrumentation Environmental Remediation Science at SSRL MEIS Home SSRL Stanford EMSI SLAC Beam line resources and instrumentation Fundamental and applied research Why synchrotrons for environmental science? Molecular Environmental Science (MES) research at SSRL focuses on the fundamental interfacial, molecular- and nano-scale processes that control contaminant and nutrient cycling in the biosphere with the goal of elucidating global elemental cycles and anthropogenic influences on the environment. Key areas of investigation include the: (a) Structural chemistry of water and dissolved solutes, (b) Structural chemistry and reactivity of complex natural environmental materials with respect to heavy

411

Counting molecular-beam grown graphene layers  

SciTech Connect

We have used the ratio of the integrated intensity of graphene's Raman G peak to that of the silicon substrate's first-order optical phonon peak, accurately to determine the number of graphene layers across our molecular-beam (MB) grown graphene films. We find that these results agree well both, with those from our own exfoliated single and few-layer graphene flakes, and with the results of Koh et al.[ACS Nano 5, 269 (2011)]. We hence distinguish regions of single-, bi-, tri-, four-layer, etc., graphene, consecutively, as we scan coarsely across our MB-grown graphene. This is the first, but crucial, step to being able to grow, by such molecular-beam-techniques, a specified number of large-area graphene layers, to order.

Plaut, Annette S. [School of Physics, University of Exeter, Exeter EX4 4QL (United Kingdom)] [School of Physics, University of Exeter, Exeter EX4 4QL (United Kingdom); Wurstbauer, Ulrich [Department of Physics, Columbia University, New York, New York 10027 (United States)] [Department of Physics, Columbia University, New York, New York 10027 (United States); Pinczuk, Aron [Department of Physics, Columbia University, New York, New York 10027 (United States) [Department of Physics, Columbia University, New York, New York 10027 (United States); Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States); Garcia, Jorge M. [MBE Lab, IMM-Instituto de Microelectronica de Madrid (CNM-CSIC), Madrid, E-28760 (Spain)] [MBE Lab, IMM-Instituto de Microelectronica de Madrid (CNM-CSIC), Madrid, E-28760 (Spain); Pfeiffer, Loren N. [Electrical Engineering Department, Princeton University, New Jersey 08544 (United States)] [Electrical Engineering Department, Princeton University, New Jersey 08544 (United States)

2013-06-17T23:59:59.000Z

412

Dust Emission from the Perseus Molecular Cloud  

E-Print Network (OSTI)

Using far-infrared emission maps taken by IRAS and Spitzer and a near-infrared extinction map derived from 2MASS data, we have made dust temperature and column density maps of the Perseus molecular cloud. We show that the emission from transiently heated very small grains and the big grain dust emissivity vary as a function of extinction and dust temperature, with higher dust emissivities for colder grains. This variable emissivity can not be explained by temperature gradients along the line of sight or by noise in the emission maps, but is consistent with grain growth in the higher density and lower temperature regions. By accounting for the variations in the dust emissivity and VSG emission, we are able to map the temperature and column density of a nearby molecular cloud with better accuracy than has previously been possible.

S. Schnee; J. Li; A. A. Goodman; A. I. Sargent

2008-05-27T23:59:59.000Z

413

Laboratory medicine for molecular imaging of atherosclerosis  

Science Journals Connector (OSTI)

Abstract Atherosclerotic plaques are the main cause of life threatening clinical endpoints like myocardial infarction and stroke. To prevent these endpoints, the improved early diagnosis and treatment of vulnerable atherosclerotic vascular lesions are essential. Although originally applied for anticancer treatment, recent advances have also showed the considerable potential of nanotechnology for atherosclerosis. Otherwise, one domain of laboratory medicine is the investigation of new biomarkers. Recent research activities have identified the usability of biomarker-targeted nanoparticles for molecular imaging and pharmacologic modification of vulnerable atherosclerotic lesions leading to myocardial infarction or stroke. These investigations have established a new research interface between laboratory medicine, nanotechnology, cardiology/neurology, and radiology. In this review, we discuss inflammatory pathophysiologic mechanisms and biomarkers associated with a vulnerable atherosclerotic plaque phenotype. Further, we will emphasize cardiovascular relevant functionalized nanoparticle biomarker constructs which were developed within the cooperation interface between Laboratory Medicine (anti-inflammatory biomarkers), Nano-Medicine (nanoparticle development), and Radiology (molecular imaging).

Harald Mangge; Gunter Almer; Ingeborg Stelzer; Eva Reininghaus; Ruth Prassl

2014-01-01T23:59:59.000Z

414

Atomic and Molecular Absorption at High Redshift  

E-Print Network (OSTI)

Strong constraints on possible variations in fundamental constants can be derived from HI 21-cm and molecular rotational absorption lines observed towards quasars. With the aim of forming a statistical sample of constraints we have begun a program of systematic searches for such absorption systems. Here we describe molecular rotational searches in 25 damped Lyman-alpha systems where, in many cases, we set optical depth limits an order of magnitude better than that required to detect the 4 known redshifted millimeter-wave absorbers. We also discuss the contributory factors in the detectability of HI 21-cm absorption, focusing on possible biases (e.g.low covering factors) in the currently known sample of absorbers and non-detections.

S. J. Curran; J. K. Webb; M. T. Murphy; Y. M. Pihlström

2004-05-14T23:59:59.000Z

415

Dynamical Study of Guest-Host Orientational Interaction in LiquidCrystalline Materials  

SciTech Connect

Guest-host interaction has long been a subject of interest in many disciplines. Emphasis is often on how a small amount of guest substance could significantly affect the properties of a host material. This thesis describe our work in studying a guest-host effect where dye-doping of liquid crystalline materials greatly enhances the optical Kerr nonlinearity of the material. The dye molecules, upon excitation and via intermolecular interaction, provides an extra torque to reorient the host molecules, leading to the enhanced optical Kerr nonlinearity. We carried out a comprehensive study on the dynamics of the photoexcited dye-doped liquid crystalline medium. Using various experimental techniques, we separately characterized the dynamical responses of the relevant molecular species present in the medium following photo-excitation, and thus were able to follow the transient process in which photo-excitation of the dye molecules exert through guest-host interaction a net torque on the host LC material, leading to the observed enhanced molecular reorientation. We also observed for the first time the enhanced reorientation in a pure liquid crystal system, where the guest population is created through photoexcitation of the host molecules themselves. Experimental results agree quantitatively with the time-dependent theory based on a mean-field model of the guest-host interaction.

Truong, Thai Viet

2005-12-20T23:59:59.000Z

416

Stochastic heating of a molecular nanomagnet  

E-Print Network (OSTI)

We study the excitation dynamics of a single molecular nanomagnet by static and pulsed magnetic fields. Based on a stability analysis of the classical magnetization dynamics we identify analytically the fields parameters for which the energy is stochastically pumped into the system in which case the magnetization undergoes diffusively and irreversibly a large angle deflection. An approximate analytical expression for the diffusion constant in terms of the fields parameters is given and assessed by full numerical calculations.

L. Chotorlishvili; P. Schwab; Z. Toklikishvili; J. Berakdar

2010-07-02T23:59:59.000Z

417

Nanoscale molecularly imprinted polymers and method thereof  

DOE Patents (OSTI)

Nanoscale molecularly imprinted polymers (MIP) having polymer features wherein the size, shape and position are predetermined can be fabricated using an xy piezo stage mounted on an inverted microscope and a laser. Using an AMF controller, a solution containing polymer precursors and a photo initiator are positioned on the xy piezo and hit with a laser beam. The thickness of the polymeric features can be varied from a few nanometers to over a micron.

Hart, Bradley R. (Brentwood, CA); Talley, Chad E. (Brentwood, CA)

2008-06-10T23:59:59.000Z

418

Quantum Control of Molecular Gas Hydrodynamics  

E-Print Network (OSTI)

We demonstrate that strong impulsive gas heating or heating suppression at standard temperature and pressure can occur from coherent rotational excitation or de-excitation of molecular gases using a sequence of non-ionizing laser pulses. For the case of excitation, subsequent collisional decoherence of the ensemble leads to gas heating significantly exceeding that from plasma absorption under the same laser focusing conditions. In both cases, the macroscopic hydrodynamics of the gas can be finely controlled with ~40 fs temporal sensitivity.

Zahedpour, Sina; Milchberg, Howard

2014-01-01T23:59:59.000Z

419

Vibrational States of the Hydrogen Molecular Ion  

Science Journals Connector (OSTI)

The eigenvalues and eigenfunctions of the vibrational states belonging to the ground electronic state of the hydrogen molecular ion have been calculated. The calculations have been done for the J=0, 2, 4, and 7 rotational states. Included is a discussion of the dependence of the eigenvalues as a function of the lowest-order dynamic corrections to the internuclear potential. Also, a calculation has been done to determine the number of bound states of the D2+ system.

Stanley Cohen, John R. Hiskes, and Robert J. Riddell, Jr.

1960-08-01T23:59:59.000Z

420

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions  

E-Print Network (OSTI)

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined and a Strontium ion are discussed, as well as the formation of stable molecular ions. PACS numbers: 31.15.AR,31

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

Molecular heat pump for rotational states  

E-Print Network (OSTI)

In this work we investigate the theory for three different uni-directional population transfer schemes in trapped multilevel systems which can be utilized to cool molecular ions. The approach we use exploits the laser-induced coupling between the internal and motional degrees of freedom so that the internal state of a molecule can be mapped onto the motion of that molecule in an external trapping potential. By sympathetically cooling the translational motion back into its ground state the mapping process can be employed as part of a cooling scheme for molecular rotational levels. This step is achieved through a common mode involving a laser-cooled atom trapped alongside the molecule. For the coherent mapping we will focus on adiabatic passage techniques which may be expected to provide robust and efficient population transfers. By applying far-detuned chirped adiabatic rapid passage pulses we are able to achieve an efficiency of better than 98% for realistic parameters and including spontaneous emission. Even though our main focus is on cooling molecular states, the analysis of the different adiabatic methods has general features which can be applied to atomic systems.

C. Lazarou; M. Keller; B. M. Garraway

2010-01-25T23:59:59.000Z

422

Molecular Selectivity of Brown Carbon Chromophores  

SciTech Connect

Complementary methods of high-resolution mass spectrometry and micro-spectroscopy were utilized for molecular analysis of secondary organic aerosol (SOA) generated from ozonolysis of two structural monoterpene isomers: D-limonene (LSOA) and a-pinene (PSOA). Laboratory simulated aging of LSOA and PSOA, through conversion of carbonyls into imines mediated by NH3 vapors in humid air, resulted in selective browning of the LSOA sample, while the PSOA sample remained white. Comparative analysis of the reaction products in the aged LSOA and PSOA samples provided insights into chemistry relevant to formation of brown carbon chromophores. A significant fraction of carbonyl-imine conversion products with identical molecular formulas were detected in both samples. This reflects the high level of similarity in the molecular composition of these two closely related SOA materials. Several highly conjugated products were detected exclusively in the brown LSOA sample and were identified as potential chromophores responsible for the observed color change. The majority of the unique products in the aged LSOA sample with the highest number of double bonds contain two nitrogen atoms. We conclude that chromophores characteristic of the carbonyl- imine chemistry in LSOA are highly conjugated oligomers of secondary imines (Schiff bases) present at relatively low concentrations. Formation of this type of conjugated compounds in PSOA is hindered by the structural rigidity of the a-pinene oxidation products. Our results suggest that the overall light-absorbing properties of SOA may be determined by trace amounts of strong brown carbon chromophores.

Laskin, Julia; Laskin, Alexander; Nizkorodov, Sergey; Roach, Patrick J.; Eckert, Peter A.; Gilles, Mary K.; Wang, Bingbing; Lee, Hyun Ji; Hu, Qichi

2014-09-18T23:59:59.000Z

423

Stochastic thermodynamics, fluctuation theorems, and molecular machines  

E-Print Network (OSTI)

Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics like work, heat and entropy production to the level of individual trajectories of well-defined non-equilibrium ensembles. It applies whenever a non-equilibrium process is still coupled to one (or several) heat bath(s) of constant temperature. Paradigmatic systems are single colloidal particles in time-dependent laser traps, polymers in external flow, enzymes and molecular motors in single molecule assays, small biochemical networks and thermoelectric devices involving single electron transport. For such systems, a first-law like energy balance can be identified along fluctuating trajectories. Various integral and detailed fluctuation theorems, which are derived here in a unifying approach from one master theorem, constrain the probability distributions for work, heat and entropy production depending on the nature of the system and the choice of non-equilibrium conditions. For non-equilibrium steady states, particularly strong results hold like a generalized fluctuation-dissipation theorem involving entropy production. Ramifications and applications of these concepts include optimal driving between specified states in finite time, the role of measurement-based feedback processes and the relation between dissipation and irreversibility. Efficiency and, in particular, efficiency at maximum power, can be discussed systematically beyond the linear response regime for two classes of molecular machines, isothermal ones like molecular motors, and heat engines like thermoelectric devices, using a common framework based on a cycle decomposition of entropy production.

Udo Seifert

2012-05-18T23:59:59.000Z

424

Molecular Gas and Star Formation in Voids  

E-Print Network (OSTI)

We present the detection of molecular gas using CO(1-0) line emission and follow up Halpha imaging observations of galaxies located in nearby voids. The CO(1-0) observations were done using the 45m telescope of the Nobeyama Radio Observatory (NRO) and the optical observations were done using the Himalayan Chandra Telescope (HCT). Although void galaxies lie in the most under dense parts of our universe, a significant fraction of them are gas rich, spiral galaxies that show signatures of ongoing star formation. Not much is known about their cold gas content or star formation properties. In this study we searched for molecular gas in five void galaxies using the NRO. The galaxies were selected based on their relatively higher IRAS fluxes or Halpha line luminosities. CO(1--0) emission was detected in four galaxies and the derived molecular gas masses lie between (1 - 8)E+9 Msun. The H$\\alpha$ imaging observations of three galaxies detected in CO emission indicates ongoing star formation and the derived star forma...

Das, M; Iono, D; Honey, M; Ramya, S

2014-01-01T23:59:59.000Z

425

Ultraviolet photoelectron spectroscopic study of the interaction of potassium with carbon monoxide and benzene on the Pt(111) surface  

SciTech Connect

The interaction of potassium with carbon monoxide and benezene has been studied on the Pt(111) crystal surface by ultraviolet photoelectron spectroscopy (UPS). The adsorptive changes reported in previous studies for carbon monoxide and benzene when potassium is coadsorbed are correlated with the UPS results presented here and are explained with the aid of a molecular orbital analysis. The authors find that the valence molecular orbitals increase their binding energy slightly when the potassium is coadsorbed, implying a model in which the adsorbates sense the potassium-induced changes in dipole field at the surface. 36 references, 11 figures.

Kudo, M.; Garfunkel, E.L.; Somorjai, G.A.

1985-07-18T23:59:59.000Z

426

Free energy calculation of a molecule by removing VDW and Coulomb interactions in a transformation and treating the molecule as non interacting systems  

E-Print Network (OSTI)

Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb potential terms of a group of atoms in a molecule by performing a transformation, the molecule can be treated as non interacting systems in the free energy calculation. This treatment is applicable both when the molecule is in vacuum and in liquid and enables a very simple calculation of the free energies associated with the potentials that depend on the relative spherical coordinates of these atoms. Here we demonstrate the method in the free energy calculation of a Methanethiol molecule and compare the results to these obtained by MD simulations in vacuum and in water. The comparison of free energies associated with the potentials that depend on the relative spherical coordinates shows agreement between the results and faster computation when using the method by factors starti...

Farhi, Asaf

2015-01-01T23:59:59.000Z

427

Molecular-level Design of Heterogeneous Chiral Catalysts  

SciTech Connect

Understanding and controlling selectivity is one of the key challenges in heterogeneous catalysis. Among problems in catalytic selectivity enantioselectivity is perhaps the most the most challenging. The primary goal of the project on “Molecular-level Design of Heterogeneous Chiral Catalysts” is to understand the origins of enantioselectivity on chiral heterogeneous surfaces and catalysts. The efforts of the project team include preparation of chiral surfaces, characterization of chiral surfaces, experimental detection of enantioselectivity on such surfaces and computational modeling of the interactions of chiral probe molecules with chiral surfaces. Over the course of the project period the team of PI’s has made some of the most detailed and insightful studies of enantioselective chemistry on chiral surfaces. This includes the measurement of fundamental interactions and reaction mechanisms of chiral molecules on chiral surfaces and leads all the way to rationale design and synthesis of chiral surfaces and materials for enantioselective surface chemistry. The PI’s have designed and prepared new materials for enantioselective adsorption and catalysis. Naturally Chiral Surfaces • Completion of a systematic study of the enantiospecific desorption kinetics of R-3-methylcyclohexanone (R-3-MCHO) on 9 achiral and 7 enantiomeric pairs of chiral Cu surfaces with orientations that span the stereographic triangle. • Discovery of super-enantioselective tartaric acid (TA) and aspartic acid (Asp) decomposition as a result of a surface explosion mechanism on Cu(643)R&S. Systematic study of super-enantiospecific TA and Asp decomposition on five enantiomeric pairs of chiral Cu surfaces. • Initial observation of the enantiospecific desorption of R- and S-propylene oxide (PO) from Cu(100) imprinted with {3,1,17} facets by L-lysine adsorption. Templated Chiral Surfaces • Initial observation of the enantiospecific desorption of R- and S-PO from Pt(111) and Pd(111) modified by a variety of chiral templates. • Demonstrated enantioselective separation of racemic PO on chemically synthesized chiral gold nanoparticles. • Discovery of zwitterionic adsorption states of amino acids on Pd(111). • First structure determinations of adsorbed amino acids and identification of tetrameric chiral template structures. • Exploration of the enantiospecific interaction of PO and R-3-MCHO adsorption on chirally modified Cu(100), Cu(110) and Cu(111). One-to-One Interactions • Determination of cinchona orientation on Pt surfaces in situ at the solid-liquid interface using FT-IRAS. • Systematic study of the influence of solution properties on the adsorption of modified cinchonas alkaloids onto Pt surfaces. • Correlation of cinchona adsorption with catalytic activity, as affected by concentration, the nature of the solvent, and dissolved gases in the liquid phase. • Measurement of enantioselective chemisorption on 1-(1-naphthyl) ethylamine (NEA) modified Pt(111) and Pd(111) surfaces. • Imaging of chiral docking complexes between NEA and methyl pyruvate on Pd(111). Chiral Catalyst Synthesis • Anchoring of cinchona alkaloid to surfaces • Synthesis of chiral Au nanoparticles and demonstration of their enantiospecific interactions with R- and S-PO. • Elucidation of the driving forces for chiral imprinting of Cu(100) by L- and D-lysine to form Cu(3,1,17)R&S facets.

Gellman, Andrew John [Carnegie Mellon University; Sholl, David S. [Georgia Institute of Technology; Tysoe, Wilfred T. [University of Wisconsin - Milwaukee; Zaera, Francisco [University of California at Riverside

2013-04-28T23:59:59.000Z

428

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular-Frame Angular Molecular-Frame Angular Distributions of Resonant Auger Electrons Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Wednesday, 27 May 2009 00:00 Molecular-frame electron angular distribution (MFAD) measurements provide access to an unprecedented level of detailed information about phenomena involving quantum coherence, such as phases of photoelectron waves, symmetry breaking in molecular dissociation, core-hole localization in molecules, and molecular double-slit interference, all of which are hidden in conventional gas-phase electron spectroscopy, owing to the random orientation of the molecules. While most MFAD studies to date have focused on photoelectrons, an international team of scientists from Western Michigan University, the ALS, and Tohoku University in Japan has successfully used a novel approach to determine for the first time the molecular-frame angular distributions of resonantly excited Auger electrons in carbon monoxide.

429

s-wave-scattering resonances induced by dipolar interactions of polar molecules  

Science Journals Connector (OSTI)

We show that the s-wave-scattering resonances induced by dipolar interactions in polar molecular gases have a universal large and positive effective range, which is very different from Feshbach resonances previously realized in cold atoms before, where the effective range is either negligible or negative. Such a difference has important consequences in many-body physics. At a high-temperature regime, a positive effective range gives rise to a stronger repulsive interaction energy for positive scattering length, and a weaker attractive interaction energy for negative scattering length. At low temperatures, we study a polaron problem formed by a single-impurity molecule, and we find that the polaron binding energy increases at the BEC side and decreases at the BCS side. All these effects are opposite to narrow Feshbach resonances, where the effective range is negative.

Zhe-Yu Shi, Ran Qi, and Hui Zhai

2012-02-27T23:59:59.000Z

430

Three-body Interactions Improve the Prediction of Rate and Mechanism in Protein Folding Models  

E-Print Network (OSTI)

Here we study the effects of many-body interactions on rate and mechanism in protein folding, using the results of molecular dynamics simulations on numerous coarse-grained C-alpha-model single-domain proteins. After adding three-body interactions explicitly as a perturbation to a Go-like Hamiltonian with native pair-wise interactions only, we have found 1) a significantly increased correlation with experimental phi-values and folding rates, 2) a stronger correlation of folding rate with contact order, matching the experimental range in rates when the fraction of three-body energy in the native state is ~ 20%, and 3) a considerably larger amount of 3-body energy present in Chymotripsin inhibitor than other proteins studied.

M. R. Ejtehadi; S. P. Avall; S. S. Plotkin

2004-07-14T23:59:59.000Z

431

An NMR (nuclear magnetic resonance) investigation of the chemical association and molecular dynamics in asphalt ridge tar sand ore and bitumen  

SciTech Connect

Preliminary studies on tar sand bitumen given in this report have shown that the reassociation of tar sand bitumen to its original molecular configuration after thermal stressing is a first-order process requiring nearly a week to establish equilibrium. Studies were also conducted on the dissolution of tar sand bitumen in solvents of varying polarity. At a high-weight fraction of solute to solvent the apparent molecular weight of the bitumen molecules was greater than that of the original bitumen when dissolved in chloroform-d/sub 1/ and benzene-d/sub 6/. This increase in the apparent molecular weight may be due to micellar formation or a weak solute-solvent molecular complex. Upon further dilution with any of the solvents studied, the apparent molecular weight of the tar sand bitumen decreased because of reduced van der Waals forces of interaction and/or hydrogen bonding. To define the exact nature of the interactions, it will be necessary to have viscosity measurements of the solutions. 30 refs., 3 figs., 3 tabs.

Netzel, D.A.; Coover, P.T.

1987-09-01T23:59:59.000Z

432

Molecular Environmental Science: An Assessment of Research Accomplishments, Available Synchrotron Radiation Facilities, and Needs  

SciTech Connect

Synchrotron-based techniques are fundamental to research in ''Molecular Environmental Science'' (MES), an emerging field that involves molecular-level studies of chemical and biological processes affecting the speciation, properties, and behavior of contaminants, pollutants, and nutrients in the ecosphere. These techniques enable the study of aqueous solute complexes, poorly crystalline materials, solid-liquid interfaces, mineral-aqueous solution interactions, microbial biofilm-heavy metal interactions, heavy metal-plant interactions, complex material microstructures, and nanomaterials, all of which are important components or processes in the environment. Basic understanding of environmental materials and processes at the molecular scale is essential for risk assessment and management, and reduction of environmental pollutants at field, landscape, and global scales. One of the main purposes of this report is to illustrate the role of synchrotron radiation (SR)-based studies in environmental science and related fields and their impact on environmental problems of importance to society. A major driving force for MES research is the need to characterize, treat, and/or dispose of vast quantities of contaminated materials, including groundwater, sediments, and soils, and to process wastes, at an estimated cost exceeding 150 billion dollars through 2070. A major component of this problem derives from high-level nuclear waste. Other significant components come from mining and industrial wastes, atmospheric pollutants derived from fossil fuel consumption, agricultural pesticides and fertilizers, and the pollution problems associated with animal waste run-off, all of which have major impacts on human health and welfare. Addressing these problems requires the development of new characterization and processing technologies--efforts that require information on the chemical speciation of heavy metals, radionuclides, and xenobiotic organic compounds and their reactions with environmental materials. To achieve this goal, both fundamental and targeted studies of complex environmental systems at a molecular level are needed, and examples of both types of studies are presented herein. These examples illustrate the fact that MES SR studies have led to a revolution in our understanding of the fundamental physical and chemical aspects of natural systems. The MES SR user community has continued to experience strong growth at U.S. SR laboratories, with MES researchers comprising up to 15% of the total user base. Further growth and development of the MES community is being hindered by insufficient resources, including support personnel, materials preparation facilities, and available beam time at U.S. SR laboratories. ''EnviroSync'' recommends the following actions, in cooperation with U.S. SR laboratory directors, to meet the MES community's needs.

Brown, G

2004-02-05T23:59:59.000Z

433

Molecular environmental science : an assessment of research accomplishments, available synchrotron radiation facilities, and needs.  

SciTech Connect

Synchrotron-based techniques are fundamental to research in ''Molecular Environmental Science'' (MES), an emerging field that involves molecular-level studies of chemical and biological processes affecting the speciation, properties, and behavior of contaminants, pollutants, and nutrients in the ecosphere. These techniques enable the study of aqueous solute complexes, poorly crystalline materials, solid-liquid interfaces, mineral-aqueous solution interactions, microbial biofilm-heavy metal interactions, heavy metal-plant interactions, complex material microstructures, and nanomaterials, all of which are important components or processes in the environment. Basic understanding of environmental materials and processes at the molecular scale is essential for risk assessment and management, and reduction of environmental pollutants at field, landscape, and global scales. One of the main purposes of this report is to illustrate the role of synchrotron radiation (SR)-based studies in environmental science and related fields and their impact on environmental problems of importance to society. A major driving force for MES research is the need to characterize, treat, and/or dispose of vast quantities of contaminated materials, including groundwater, sediments, and soils, and to process wastes, at an estimated cost exceeding 150 billion dollars through 2070. A major component of this problem derives from high-level nuclear waste. Other significant components come from mining and industrial wastes, atmospheric pollutants derived from fossil fuel consumption, agricultural pesticides and fertilizers, and the pollution problems associated with animal waste run-off, all of which have major impacts on human health and welfare. Addressing these problems requires the development of new characterization and processing technologies--efforts that require information on the chemical speciation of heavy metals, radionuclides, and xenobiotic organic compounds and their reactions with environmental materials. To achieve this goal, both fundamental and targeted studies of complex environmental systems at a molecular level are needed, and examples of both types of studies are presented herein. These examples illustrate the fact that MES SR studies have led to a revolution in our understanding of the fundamental physical and chemical aspects of natural systems. The MES SR user community has continued to experience strong growth at U.S. SR laboratories, with MES researchers comprising up to 15% of the total user base. Further growth and development of the MES community is being hindered by insufficient resources, including support personnel, materials preparation facilities, and available beam time at U.S. SR laboratories. EnviroSync* recommends the following actions, in cooperation with U.S. SR laboratory directors, to meet the MES community's needs.

Brown, G. E., Jr.; Sutton, S. R.; Bargar, J. R.; Shuh, D. K.; Fenter, P. A.; Kemner, K. M.

2004-10-20T23:59:59.000Z

434

Pellet interaction with runaway electrons  

SciTech Connect

We describe results from recent experiments studying interaction of solid polystyrene pellets with a runaway electron current channel generated after cryogenic argon pellet rapid shutdown of DIII-D. Fast camera imaging shows the pellet trajectory and continuum emission from the subsequent explosion, with geometric calibration providing detailed explosion analysis and runaway energy. Electron cyclotron emission also occurs, associated with knock-on electrons broken free from the pellet by RE which then accelerate and runaway, and also with a short lived hot plasma blown off the pellet surface. In addition, we compare heating and explosion times from observations and a model of pellet heating and breakdown by runaway interaction. (C) 2011 Elsevier B.V. All rights reserved

James, A. N. [University of California, San Diego; Hollmann, E. M. [University of California, San Diego; Yu, J.H. [University of California, San Diego; Austin, M. E. [University of Texas, Austin; Commaux, Nicolas JC [ORNL; Evans, T.E. [General Atomics, San Diego; Humphrey, D. A. [General Atomics, San Diego; Jernigan, T. C. [Oak Ridge National Laboratory (ORNL); Parks, P. B. [General Atomics; Putvinski, S. [ITER Organization, Cadarache, France; Strait, E. J. [General Atomics; Tynan, G. R. [University of California, San Diego; Wesley, J. C. [General Atomics

2011-01-01T23:59:59.000Z

435

Chapter_6_Foreign_Interaction  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Foreign Interaction Foreign Interaction This chapter describes the security procedures adopted by DOE HQ to implement the requirements of the following Executive Order and DOE directives: * Executive Order 12344 (as prescribed by 42 U.S.C. 7158) * DOE Oder 142.3A, Unclassified Foreign Visits and Assignments Program * DOE Order 470.4B, Safeguards and Security Program, Appendix B, Section 4 * DOE Order 475.1, Counterintelligence Program * DOE Order 551.1C, Official Foreign Travel * DOE Manual 552.1-1A, U.S. Department of Energy Travel Manual * DOE Order 552.1A, Change 1, Travel Policy and Procedures The directives have two objectives: the first objective is to protect DOE sensitive and classified information from being disclosed to foreign nationals, except when authorized by international

436

3 D interactive pictorial maps  

E-Print Network (OSTI)

of simplififcation and exaggeration.. . . . . . . . . . . . . . 21 8 3 D polygonal text in Maya. . . . . . . . . . . . . . . . . . . . . . . . 22 9 Final 3 D model of Italy with text. . . . . . . . . . . . . . . . . . . . 23 10 Top view of 3 D model of France... the files in a format that is suitable for web viewing. 15 CHAPTER IV METHODOLOGY There are three major steps to making an interactive pictorial map. The fifrst step is to build the 3 D model using a modeling software, Maya. The second step is to apply...

Naz, Asma

2005-02-17T23:59:59.000Z

437

Dimuon production in hadronic interactions  

SciTech Connect

This report summarizes the new data submitted to the XXI International Conference on High Energy Physics on high mass dimuon production in ..pi../sup -/N and anti pN interactions by Fermilab Experiment E-537, CERN Experiment NA3 and Fermilab Experiment E-326. Successes and failures of the Drell-Yan model and low order QCD are reviewed. New results on the production of the J/psi from E-537, NA3 and CERN experiment WAll are also reported.

Cox, B.

1982-10-01T23:59:59.000Z

438

Electrostatic interaction in dusty plasma  

Science Journals Connector (OSTI)

Two modifications of the standard description of electrostatic interaction in a dusty plasma are emphasized. First, the Coulomb-type potential profile is not applicable at very short distances around a dust grain, due to the polarization of the charge on the grain, i.e., the image charge effect, and, second, at larger distances, the standard Debye-Hückel potential screening is modified due to nonlinear corrections in the expanded Boltzmann distribution for plasma particles.

J. Vranješ; M. Y. Tanaka; B. P. Pandey; M. Kono

2002-09-25T23:59:59.000Z

439

Non-Riemannian Gravitational Interactions  

E-Print Network (OSTI)

Recent developments in theories of non-Riemannian gravitational interactions are outlined. The question of the motion of a fluid in the presence of torsion and metric gradient fields is approached in terms of the divergence of the Einstein tensor associated with a general connection. In the absence of matter the variational equations associated with a broad class of actions involving non-Riemannian fields give rise to an Einstein-Proca system associated with the standard Levi-Civita connection.

Robin W Tucker; C Wang

1996-08-23T23:59:59.000Z

440

Yucca Mountain Project public interactions  

SciTech Connect

The US Department of Energy (DOE) is committed to keeping the citizens of Nevada informed about activities that relate to the high-level nuclear waste repository program. This paper presents an overview of the Yucca Mountain Project`s public interaction philosophy, objectives, activities and experiences during the two years since Congress directed the DOE to conduct site characterization activities only for the Yucca Mountain site.

Reilly, B.E.

1990-04-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

Interaction of dengue virus nonstructural protein 5 with Daxx modulates RANTES production  

SciTech Connect

Highlights: Black-Right-Pointing-Pointer For the first time how DENV NS5 increases RANTES production. Black-Right-Pointing-Pointer DENV NS5 physically interacts with human Daxx. Black-Right-Pointing-Pointer Nuclear localization of NS5 is required for Daxx interaction and RANTES production. -- Abstract: Dengue fever (DF), dengue hemorrhagic fever (DHF), and dengue shock syndrome (DSS), caused by dengue virus (DENV) infection, are important public health problems in the tropical and subtropical regions. Abnormal hemostasis and plasma leakage are the main patho-physiological changes in DHF/DSS. A remarkably increased production of cytokines, the so called 'cytokine storm', is observed in the patients with DHF/DSS. A complex interaction between DENV proteins and the host immune response contributes to cytokine production. However, the molecular mechanism(s) by which DENV nonstructural protein 5 (NS5) mediates these responses has not been fully elucidated. In the present study, yeast two-hybrid assay was performed to identify host proteins interacting with DENV NS5 and a death-domain-associate protein (Daxx) was identified. The in vivo relevance of this interaction was suggested by co-immunoprecipitation and nuclear co-localization of these two proteins in HEK293 cells expressing DENV NS5. HEK293 cells expressing DENV NS5-K/A, which were mutated at the nuclear localization sequences (NLS), were created to assess its functional roles in nuclear translocation, Daxx interaction, and cytokine production. In the absence of NLS, DENV NS5 could neither translocate into the nucleus nor interact with Daxx to increase the DHF-associated cytokine, RANTES (CCL5) production. This work demonstrates the interaction between DENV NS5 and Daxx and the role of the interaction on the modulation of RANTES production.

Khunchai, Sasiprapa [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand) [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Graduate Program in Immunology, Department of Immunology, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Junking, Mutita [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand)] [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Suttitheptumrong, Aroonroong; Yasamut, Umpa [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand) [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Graduate Program in Immunology, Department of Immunology, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Sawasdee, Nunghathai [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand)] [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Netsawang, Janjuree [Faculty of Medical Technology, Rangsit University, Bangkok (Thailand)] [Faculty of Medical Technology, Rangsit University, Bangkok (Thailand); Morchang, Atthapan [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand) [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Graduate Program in Immunology, Department of Immunology, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Chaowalit, Prapaipit [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand)] [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Noisakran, Sansanee [Medical Biotechnology Research Unit, National Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Bangkok (Thailand)] [Medical Biotechnology Research Unit, National Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Bangkok (Thailand); Yenchitsomanus, Pa-thai, E-mail: grpye@mahidol.ac.th [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand)] [Division of Molecular Medicine, Department of Research and Development, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); and others

2012-06-29T23:59:59.000Z

442

Surprising Quasiparticle Interactions in Graphene  

NLE Websites -- All DOE Office Websites (Extended Search)

Surprising Quasiparticle Interactions in Graphene Print Surprising Quasiparticle Interactions in Graphene Print Until now, the world's electronics have been dominated by silicon, whose properties, while excellent, significantly limit the size and power consumption of today's computer chips. In order to develop ever smaller and more efficient devices, scientists have turned their attention to carbon, which can be formed into nanostructures like nanotubes, whose properties can be tuned from metallic to semiconducting. However, using carbon nanotubes for complex circuits is nearly impossible because their location and functionality in devices cannot be controlled at will, making them a poor substitute for silicon. Graphene, however, does not have these limitations. This single sheet of carbon atoms that is the building block of carbon nanotubes, C60 molecules, and graphite turns out to have similar functionality but with the added benefit that it can be grown with conventional methods and patterned into devices. Now, a group of scientists from Germany and the ALS, using angle-resolved photoemission spectroscopy (ARPES) at ALS Beamine 7.0.1, have succeeded in making the first measurement of the carrier lifetime in graphene over a wide energy scale and have found surprising new interactions that suggest new kinds of devices.

443

Surprising Quasiparticle Interactions in Graphene  

NLE Websites -- All DOE Office Websites (Extended Search)

Surprising Quasiparticle Surprising Quasiparticle Interactions in Graphene Surprising Quasiparticle Interactions in Graphene Print Wednesday, 31 October 2007 00:00 Until now, the world's electronics have been dominated by silicon, whose properties, while excellent, significantly limit the size and power consumption of today's computer chips. In order to develop ever smaller and more efficient devices, scientists have turned their attention to carbon, which can be formed into nanostructures like nanotubes, whose properties can be tuned from metallic to semiconducting. However, using carbon nanotubes for complex circuits is nearly impossible because their location and functionality in devices cannot be controlled at will, making them a poor substitute for silicon. Graphene, however, does not have these limitations. This single sheet of carbon atoms that is the building block of carbon nanotubes, C60 molecules, and graphite turns out to have similar functionality but with the added benefit that it can be grown with conventional methods and patterned into devices. Now, a group of scientists from Germany and the ALS, using angle-resolved photoemission spectroscopy (ARPES) at ALS Beamine 7.0.1, have succeeded in making the first measurement of the carrier lifetime in graphene over a wide energy scale and have found surprising new interactions that suggest new kinds of devices.

444

Molecular mechanism of bundle formation by the bacterial actin ParM  

SciTech Connect

The actin homolog ParM plays a microtubule-like role in segregating DNA prior to bacterial cell division. Fluorescence and cryo-electron microscopy have shown that ParM forms filament bundles between separating DNA plasmids in vivo. Given the lack of ParM bundling proteins it remains unknown how ParM bundles form at the molecular level. Here we show using time-lapse TIRF microscopy, under in vitro molecular crowding conditions, that ParM-bundle formation consists of two distinct phases. At the onset of polymerization bundle thickness and shape are determined in the form of nuclei of short helically disordered filaments arranged in a liquid-like lattice. These nuclei then undergo an elongation phase whereby they rapidly increase in length. At steady state, ParM bundles fuse into one single large aggregate. This behavior had been predicted by theory but has not been observed for any other cytomotive biopolymer, including F-actin. We employed electron micrographs of ParM rafts, which are 2-D analogs of 3-D bundles, to identify the main molecular interfilament contacts within these suprastructures. The interface between filaments is similar for both parallel and anti-parallel orientations and the distribution of filament polarity is random within a bundle. We suggest that the interfilament interactions are not due to the interactions of specific residues but rather to long-range, counter ion mediated, electrostatic attractive forces. A randomly oriented bundle ensures that the assembly is rigid and that DNA may be captured with equal efficiency at both ends of the bundle via the ParR binding protein.

Popp, David, E-mail: dpopp@imcb.a-star.edu.sg [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan) [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan); Institute of Molecular and Cell Biology, 61 Biopolis Drive, Proteos, 138673 Singapore (Singapore); Narita, Akihiro [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan) [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan); Nagoya University Graduate School of Science, Structural Biology Research Center and Division of Biological Sciences, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan); Iwasa, Mitsusada [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan)] [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan); Maeda, Yuichiro [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan) [ERATO 'Actin Filament Dynamics' Project, Japan Science and Technology Corporation, c/o RIKEN Harima Institute at Spring 8, 1-1-1 Kouto, Sayo, Hyogo 679-5148 (Japan); Nagoya University Graduate School of Science, Structural Biology Research Center and Division of Biological Sciences, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan); Robinson, Robert C. [Institute of Molecular and Cell Biology, 61 Biopolis Drive, Proteos, 138673 Singapore (Singapore)] [Institute of Molecular and Cell Biology, 61 Biopolis Drive, Proteos, 138673 Singapore (Singapore)

2010-01-22T23:59:59.000Z

445

Interaction blending equations enhance reformulated gasoline profitability  

SciTech Connect

The interaction approach to gasoline blending gives refiners an accurate, simple means of re-evaluating blending equations and increasing profitability. With reformulated gasoline specifications drawing near, a detailed description of this approach, in the context of reformulated gasoline is in order. Simple mathematics compute blending values from interaction equations and interaction coefficients between mixtures. A timely example of such interactions is: blending a mixture of catalytically cracked gasoline plus light straight run (LSR) from one tank with alkylate plus reformate from another. This paper discusses blending equations, using interactions, mixture interactions, other blending problems, and obtaining equations.

Snee, R.D. (Joiner Associates, Madison, WI (United States)); Morris, W.E.; Smith, W.E.

1994-01-17T23:59:59.000Z

446

Interaction of water with epoxy.  

SciTech Connect

The chemistries of reactants, plasticizers, solvents and additives in an epoxy paint are discussed. Polyamide additives may play an important role in the absorption of molecular iodine by epoxy paints. It is recommended that the unsaturation of the polyamide additive in the epoxy cure be determined. Experimental studies of water absorption by epoxy resins are discussed. These studies show that absorption can disrupt hydrogen bonds among segments of the polymers and cause swelling of the polymer. The water absorption increases the diffusion coefficient of water within the polymer. Permanent damage to the polymer can result if water causes hydrolysis of ether linkages. Water desorption studies are recommended to ascertain how water absorption affects epoxy paint.

Powers, Dana Auburn

2009-07-01T23:59:59.000Z

447

Introduction Counterpropagating interactions Numerical methods Co-propagating interactions A result on energy transfer Solitary water wave interactions  

E-Print Network (OSTI)

on energy transfer Solitary water wave interactions Walter Craig Department of Mathematics & Statistics (energy loss) and S (amplitude change). Walter Craig McMaster University Solitary wave interactions #12 (energy loss) and S (amplitude change). Walter Craig McMaster University Solitary wave interactions #12

Craig, Walter

448

Analytic energy gradients for constrained DFT-configuration interaction  

SciTech Connect

The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being available only via finite difference. In this paper, we present analytic gradients of the CDFT-CI energy with respect to nuclear coordinates, which gives the potential for accurate geometry optimization and molecular dynamics on both the ground and excited electronic states, a realm which is currently quite challenging for electronic structure theory. We report the performance of CDFT-CI geometry optimization for representative reaction transition states as well as molecules in an excited state. The overall accuracy of CDFT-CI for computing barrier heights is essentially unchanged whether the energies are evaluated at geometries obtained from quadratic configuration-interaction singles and doubles (QCISD) or CDFT-CI, indicating that CDFT-CI produces very good reaction transition states. These results open up tantalizing possibilities for future work on excited states.

Kaduk, Benjamin; Tsuchimochi, Takashi; Van Voorhis, Troy, E-mail: tvan@mit.edu [Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States)

2014-05-14T23:59:59.000Z

449

Environmental Molecular Sciences Laboratory 2004 Annual Report  

SciTech Connect

This 2004 Annual Report describes the research and accomplishments of staff and users of the W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL), located in Richland, Washington. EMSL is a multidisciplinary, national scientific user facility and research organization, operated by Pacific Northwest National Laboratory (PNNL) for the U.S. Department of Energy's Office of Biological and Environmental Research. The resources and opportunities within the facility are an outgrowth of the U.S. Department of Energy's (DOE) commitment to fundamental research for understanding and resolving environmental and other critical scientific issues.

White, Julia C.

2005-04-17T23:59:59.000Z

450

Molecular beam studies of reaction dynamics  

SciTech Connect

Purpose of this research project is two-fold: (1) to elucidate detailed dynamics of simple elementary reactions which are theoretically important and to unravel the mechanism of complex chemical reactions or photo chemical processes which play an important role in many macroscopic processes and (2) to determine the energetics of polyatomic free radicals using microscopic experimental methods. Most of the information is derived from measurement of the product fragment translational energy and angular distributions using unique molecular beam apparati designed for these purposes.

Lee, Y.T.

1987-03-01T23:59:59.000Z

451

Molecular and Genetic Mechanisms of Floral Control  

Science Journals Connector (OSTI)

...coactivator WUS to activate the C class gene AG and together with UFO to activate the B class gene AP3. Interactions demonstrated...class gene AP3 is also dependent on UNUSUAL FLORAL ORGANS (UFO). ufo mutants resemble B class mutants in that petal and stamen...

Thomas Jack

2004-03-12T23:59:59.000Z

452

Arm-Hand-Finger Video Game Interaction  

E-Print Network (OSTI)

Despite the growing popularity and expansion of video game interaction techniques and research in the area of hand gesture recognition, the application of hand gesture video game interaction using arm, hand, and finger motion has not been...

Logsdon, Drew Anthony

2012-02-14T23:59:59.000Z

453

"deinewahl02" A Demonstrator for Interactive Television  

E-Print Network (OSTI)

"deinewahl02" A Demonstrator for Interactive Television Dr. Sepideh Chakaveh Olaf Geuer Fraunhofer Institute Media Communication Fraunhofer Institute Media Communication Competence Center Interactive innovation. In here we are considering to reverse this process, i.e. implementing internet type applications

Masthoff, Judith

454

An Environment for Enabling Interactive Grids  

Science Journals Connector (OSTI)

Traditional use of grid computing allows a user to submit batch jobs in a grid environment. We believe, next generation grids will extend the application domain to include interactive graphical sessions. We term such grids interactive grids. In this ...

Vanish Talwar; Sujoy Basu; Raj Kumar

2003-06-01T23:59:59.000Z

455

Interaction between Carcinogenic Hydrocarbons and Nucleosides  

Science Journals Connector (OSTI)

...addition, the findings that hydrocarbons inhibit DNA syn thesis...for these carcinogens. Hydrocarbon-nucleic acid interaction...and the interactions of water molecules. Indeed, carcinogenic hydrocarbons tend to form 1 This investigation...

Ronald G. Harvey and Marilyn Halonen

1968-11-01T23:59:59.000Z

456

Interactions of oxygen with Zr(0001)  

SciTech Connect

Interaction of oxygen with Zr(0001) have been studied using low energy electron diffraction (LEED), work function ([Delta][phi]), static and dynamic secondary ion mass spectrometry (SSIMS, DSIMS), thermal desorption spectroscopy (TDS), Auger electron spectroscopy (AES) and nuclear reaction analysis (NRA). The initial sticking coefficient of oxygen is close to unity up to [approximately]0.75 ML at 90, 293 and 473 K. Oxygen chemisorption is disordered at room temperature and below. Heating the disordered surface to [approximately]473 K causes all oxygen to move to subsurface sites. A (1x2) ordered oxygen underlayer is formed consisting of three rotated domains of (1x2) superstructure with the oxygen atoms located between the first and second planes of zirconium atoms. This structure is stable up to about 573 K, above which temperature oxygen diffuses into the bulk. AES measurements employing oxide and metal signals were used to model the growth of oxide which was found to be temperature dependent. Both NRA and AES indicate linear oxygen uptake kinetics at 90 K with abrupt passivation as the limiting thickness is reached. SSIMS ion yield data taken during the oxidation of Zr(0001) at 90, 293 and 473 K was interpretable in the context of the oxygen coverage. Dissolution into the bulk of the saturated oxide layer grown at 90 K appears to occur by an island-type mechanism rather than layer-by-layer dissolution from the oxide-metal interface. Large [Delta][phi] changes that occur upon oxidation at 90 K and temperature ramping of the saturated oxide to 300 K are attributable to reversible molecular oxygen adsorption on the oxide. The diffusion of oxygen normal to the [0001] plane of zirconium has been measured by AES: D[sub 0] = (4.14.[+-]1.92) x 10[sup [minus]2] cm[sup [minus]2] s[sup [minus]1] and E[sub a]= 199.1 [+-]2.6 kJ mol[sup [minus]1]. The fundamental vibrational frequency for the [alpha]-Zr lattice was calculated to be (6.3 [+-] 2.9) x 10[sup 13]s[sup [minus]1].

Flinn, B.J.

1992-01-01T23:59:59.000Z

457

Interactive Synthesis of Cascade Refrigeration Systems  

Science Journals Connector (OSTI)

Interactive Synthesis of Cascade Refrigeration Systems ... Current Status and Perspectives of Liquefied Natural Gas (LNG) Plant Design ...

Wai Biu Cheng; Richard S. H. Mah

1980-07-01T23:59:59.000Z

458

PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small  

E-Print Network (OSTI)

113 2332988, E­mail bmb5dva@biovax.leeds.ac.uk 1 #12; Summary A software package is described this descriptor a plausible 3D structure can be regenerated using energy minimisation. Alternatively, an ensemble of structures can be generated using a distance geometry based algorithm. Keywords molecular dynamics, graph

van Aalten, Daan

459

Oscillation on the Ultraviolet Bound-Free Continua of Diatomic Molecular Xenon and Molecular Krypton  

Science Journals Connector (OSTI)

The initial proposal for the use of molecular bound-free transitions in laser systems was advanced by Houtermans 1 in 1960 in relation to the continua of H2 and Hg2. In spite of this early suggestion, only relati...

C. K. Rhodes; P. W. Hoff

1974-01-01T23:59:59.000Z

460

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-frame electron angular distribution (MFAD) measurements provide access to an unprecedented level of detailed information about phenomena involving quantum coherence, such as phases of photoelectron waves, symmetry breaking in molecular dissociation, core-hole localization in molecules, and molecular double-slit interference, all of which are hidden in conventional gas-phase electron spectroscopy, owing to the random orientation of the molecules. While most MFAD studies to date have focused on photoelectrons, an international team of scientists from Western Michigan University, the ALS, and Tohoku University in Japan has successfully used a novel approach to determine for the first time the molecular-frame angular distributions of resonantly excited Auger electrons in carbon monoxide.

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


461

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-frame electron angular distribution (MFAD) measurements provide access to an unprecedented level of detailed information about phenomena involving quantum coherence, such as phases of photoelectron waves, symmetry breaking in molecular dissociation, core-hole localization in molecules, and molecular double-slit interference, all of which are hidden in conventional gas-phase electron spectroscopy, owing to the random orientation of the molecules. While most MFAD studies to date have focused on photoelectrons, an international team of scientists from Western Michigan University, the ALS, and Tohoku University in Japan has successfully used a novel approach to determine for the first time the molecular-frame angular distributions of resonantly excited Auger electrons in carbon monoxide.

462

An Introduction to Wave-Current Interactions  

E-Print Network (OSTI)

-scale wave focusing across a storm can re-direct the wind-stress? #12;1. Adiabatic interaction StartAn Introduction to Wave-Current Interactions Jerry Smith, MPL-SIO-UCSD jasmith@ucsd.edu http just want to hold up your hand. #12;Some Questions in Wave-Current Interaction Physics 1. Adiabatic

Smith, Jerome A.

463

Checking Temporal Integrity of Interactive Multimedia Documents  

E-Print Network (OSTI)

1 Checking Temporal Integrity of Interactive Multimedia Documents I. MIRBEL 1 , B. PERNICI 2 , T of Interactive Multimedia Document (IMD) scenarios at authoring time at various levels. The IMD flow is mainly, Temporal integrity #12; 2 1. Introduction An Interactive Multimedia Document (IMD) involves a variety

Mirbel, Isabelle

464

Bulk Viscosity of Interacting Hadrons  

E-Print Network (OSTI)

We show that first approximations to the bulk viscosity $\\eta_v$ are expressible in terms of factors that depend on the sound speed $v_s$, the enthalpy, and the interaction (elastic and inelastic) cross section. The explicit dependence of $\\eta_v$ on the factor $(\\frac 13 - v_s^2)$ is demonstrated in the Chapman-Enskog approximation as well as the variational and relaxation time approaches. The interesting feature of bulk viscosity is that the dominant contributions at a given temperature arise from particles which are neither extremely nonrelativistic nor extremely relativistic. Numerical results for a model binary mixture are reported.

A. Wiranata; M. Prakash

2009-06-30T23:59:59.000Z

465

Acoustoelectric Interactions in Piezoelectric Semiconductors  

Science Journals Connector (OSTI)

Piezoelectric semiconductors such as cadmium sulfide exhibit a strong coupling between conduction electrons that are present in the substance and acoustic waves that are propagated along certain directions in the material. This energy exchange mechanism is highly nonlinear, and thus the simultaneous introduction of several collinear acoustic waves into the substance generates new signals at the conbination (sum and difference) frequencies. A theoretical explanation of this interaction mechanism, based on consideration of the nonlinear cross term present in the current-density equation, has been developed, and the validity of this method of analysis has been tested and qualitatively confirmed through experimentation.

R. Mauro and W. C. Wang

1970-01-15T23:59:59.000Z

466

Plasma Interactions in Titan's Ionosphere  

E-Print Network (OSTI)

.5 Schematic of the ionosphere of Titan with the magnetosphere of Saturn originally presented by Waite et al. [2004]. The diagram shows how the Saturnian magnetic field lines are bent around Titan due to the interaction with the ionosphere of Titan... radial field line was too low by several hundred K because heat from the upper atmosphere is readily conducted to lower altitudes where the cooling rate is large. No comparisons or temperatures were provided below 1200 km. The post-Cassini global MHD...

Richard, Matthew

2013-05-31T23:59:59.000Z

467

Stochastic pump of interacting particles  

E-Print Network (OSTI)

We consider the overdamped motion of Brownian particles, interacting via particle exclusion, in an external potential that varies with time and space. We show that periodic potentials that maintain specific position-dependent phase relations generate time-averaged directed current of particles. We obtain analytic results for a lattice version of the model using a recently developed perturbative approach. Many interesting features like particle-hole symmetry, current reversal with changing density, and system-size dependence of current are obtained. We propose possible experiments to test our predictions.

Debasish Chaudhuri; Abhishek Dhar

2010-12-28T23:59:59.000Z

468

Strong Interactions for the LHC  

E-Print Network (OSTI)

Dynamical electroweak symmetry breaking (DEWSB) has been a viable option for the completion of the standard model for over thirty years. Precision electroweak studies indicate that the new strong interactions that break EW symmetry cannot be a scaled-up copy of QCD. Building viable models of DEWSB is difficult without a detailed understanding of such non-QCD gauge theories which still confine and break chiral symmetry. We review past difficulties of studying these theories using lattice methods and describe recent progress, focusing on the role of approximate infrared conformal symmetry.

George T. Fleming

2008-12-10T23:59:59.000Z

469

Neutrino interactions in neutron matter  

E-Print Network (OSTI)

Neutrino flow is the dominant mechanism of energy transfer in the latest stages of supernovae explosions and in compact stars. The Standard Model of particle physics and accelerator data, provide a satisfactory description of neutrino physics in vacuum up to TeV scale. Nevertheless modeling the dynamics of neutrino interaction in the nuclear environment involves severe difficulties. This thesis in mainly aimed at obtaining the weak response of infinite matter, using both the Correlated Basis Function theory and Landau Theory of Fermi liquid to take into account properly nucleon-nucleon hard core potential and long range correlation (quasi-particle, collective modes, ecc.)

Cipollone, Andrea

2012-01-01T23:59:59.000Z

470

Neutrino interactions in neutron matter  

E-Print Network (OSTI)

Neutrino flow is the dominant mechanism of energy transfer in the latest stages of supernovae explosions and in compact stars. The Standard Model of particle physics and accelerator data, provide a satisfactory description of neutrino physics in vacuum up to TeV scale. Nevertheless modeling the dynamics of neutrino interaction in the nuclear environment involves severe difficulties. This thesis in mainly aimed at obtaining the weak response of infinite matter, using both the Correlated Basis Function theory and Landau Theory of Fermi liquid to take into account properly nucleon-nucleon hard core potential and long range correlation (quasi-particle, collective modes, ecc.)

Andrea Cipollone

2012-12-20T23:59:59.000Z

471

Nuclear molecular configurations in heavy ion collisions  

SciTech Connect

The possibilities of nuclear molecular configurations in symmetric and asymmetric heavy ion collisions are investigated by choosing a proper parametrization for the molecule-like compound state. We treat the nucleus as a rotating liquid drop in terms of the elliptic lemniscatoid parametrization suggested by Royer and Remaud which describes all deformed shapes that occur during the process of fusion of two nuclei, starting from two touching spheres to a single one with the intermediate formation of a deep neck. Only one parameter ({ital s} for the symmetric and {ital s}{sub 1} for the conditional asymmetric case) is needed to define all the shapes encountered in the process. The shape has a neck as long as {ital s} or {ital s}{sub 1} is less than 1/ {radical}2 . In this parametrization, analytical expressions can be obtained for volume, surface, and moment of inertia while the Coulomb energy has to be evaluated numerically. The total energy of the system is calculated as a function of the parameter {ital s} or {ital s}{sub 1}, for various spins and if the stable shape corresponding to minimum energy is one with a neck, then it is concluded that the molecular configuration is possible. Our model yields results which are in good agreement with the experimental findings.

Shanmugam, G.; Padmini, M.D. (Department of Physics, Presidency College, Madras 600005, India (IN))

1989-09-01T23:59:59.000Z

472

Molecular heat pump for rotational states  

E-Print Network (OSTI)

In this work we investigate the theory for three different uni-directional population transfer schemes in trapped multilevel systems which can be utilized to cool molecular ions. The approach we use exploits the laser-induced coupling between the internal and motional degrees of freedom so that the internal state of a molecule can be mapped onto the motion of that molecule in an external trapping potential. By sympathetically cooling the translational motion back into its ground state the mapping process can be employed as part of a cooling scheme for molecular rotational levels. This step is achieved through a common mode involving a laser-cooled atom trapped alongside the molecule. For the coherent mapping we will focus on adiabatic passage techniques which may be expected to provide robust and efficient population transfers. By applying far-detuned chirped adiabatic rapid passage pulses we are able to achieve an efficiency of better than 98% for realistic parameters and including spontaneous emission. Even...

Lazarou, C; Garraway, B M

2010-01-01T23:59:59.000Z

473

Alignment of Dust in Molecular Clouds  

E-Print Network (OSTI)

Polarimetry is one of the most informative techniques of studying magnetic fields in molecular clouds. How reliable the interpretation of the polarization maps in terms of magnetic fields is the issue that the grain alignment theory addresses. We show that grain alignment involves several processes acting simultaneously, but on different time-scales. We explain that rotating dust grains get substantial magnetic moment that allows them precess fast about magnetic field lines. As the result, grains preserve their orientation to magnetic field when the magnetic field direction fluctuates. We point out to the importance of internal alignment, i.e. the process forces grain axes to be aligned in respect to the grain angular momentum. We show that subtle quantum effects, in particular relaxation related to nuclear magnetic moments of atoms composing the grain, brings to live complex grain motions, e.g. flips. These flips substantially alter the dynamics of grain and limit the applicability of earlier theories that did not account for them. We also briefly review basic physical processes involved in the alignment of grain angular momentum in respect to interstellar magnetic field. We claim that the bulk of existing observational data is consistent with the radiative torque alignment mechanism. In particular, we show that large grains that are known to exist in the cores of molecular clouds may be aligned by the attenuated external interstellar radiation field.

A. Lazarian; J. Cho

2004-08-10T23:59:59.000Z

474

Book Review of Handbook of Molecular Force Spectroscopy  

Science Journals Connector (OSTI)

The measurement of forces at the molecular level is an active and exciting area of research that has found application in a diverse range of disciplines, including chemistry, biology, and physics. ... In conclusion, Noy’s Handbook of Molecular Force Spectroscopy is both a timely and useful summary of fundamental aspects of molecular force spectroscopy, and I believe it would make a worthwhile addition to any good scientific library. ...

Matthew F. Paige

2008-06-04T23:59:59.000Z

475

An in vivo imaging-based assay for detecting protein interactions over a wide range of binding affinities  

SciTech Connect

Identifying and characterizing protein interactions are fundamental steps towards understanding and modeling biological networks. Methods that detect protein interactions in intact cells rather than buffered solutions are likely more relevant to natural systems since molecular crowding events in the cytosol can influence the diffusion and reactivity of individual proteins. One in vivo, imaging-based method relies on the co-localization of two proteins of interest fused to DivIVA, a cell division protein from Bacillus subtilis, and green fluorescent protein (GFP). We have modified this imaging-based assay to facilitate rapid cloning by constructing new vectors encoding N- and C-terminal DivIVA or GFP molecular tag fusions based on site-specific recombination technology. The sensitivity of the assay was defined using a well-characterized protein interaction system involving the eukaryotic nuclear import receptor subunit, Importin (Imp ) and variant nuclear localization signals (NLS) representing a range of binding affinities. These data demonstrate that the modified co-localization assay is sensitive enough to detect protein interactions with Kd values that span over four orders of magnitude (1nM to 15 M). Lastly, this assay was used to confirm numerous protein interactions identified from mass spectrometry-based analyses of affinity isolates as part of an interactome mapping project in Rhodopseudomonas palustris

Fowlkes, Jason Davidson [ORNL; Owens, Elizabeth T [ORNL; Standaert, Robert F [ORNL; Pelletier, Dale A [ORNL; Hurst, Gregory {Greg} B [ORNL; Doktycz, Mitchel John [ORNL; Morrell-Falvey, Jennifer L [ORNL; Billings, Amanda N [ORNL

2009-01-01T23:59:59.000Z

476

Possible molecular mechanisms linking air pollution and asthma in children  

Science Journals Connector (OSTI)

Air pollution has many effects on the health of ... is to discuss the possible molecular mechanisms linking air pollution and asthma in children, also taking into...

Susanna Esposito; Rossana Tenconi; Mara Lelii; Valentina Preti…

2014-03-01T23:59:59.000Z

477

Harnessing Spin, Delocalisation and Coherence in Molecular Semiconduct...  

NLE Websites -- All DOE Office Websites (Extended Search)

in Molecular Semiconductors November 4, 2014 at 4:30pm 6-120 Akshay Rao Optoelectronics Group, Cavendish Laboratory, University of Cambridge arao01 Abstract: For more...

478

Molecular Dynamics Study of the Electrical Double Layer at Silver...  

NLE Websites -- All DOE Office Websites (Extended Search)

Electrical Double Layer at Silver Chloride Electrolyte Interfaces. Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride Electrolyte Interfaces. Abstract:...

479

Impact of the Fuel Molecular Structure on the Oxidation Process...  

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

Oxidation Process of Real Diesel fuels According to Storage Conditions and Biodiesel Content Impact of the Fuel Molecular Structure on the Oxidation Process of Real Diesel fuels...

480

Molecular movie of water oxidation | Center for Bio-Inspired...  

NLE Websites -- All DOE Office Websites (Extended Search)

Center News Research Highlights Center Research News Media about Center Center Video Library Bisfuel Picture Gallery Molecular movie of water oxidation 22 Oct 2012 Shibom Basu,...

Note: This page contains sample records for the topic "molecular plant-microbe interactions" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


481

Molecular dynamics simulations of osmosis and reverse osmosis in solutions  

Science Journals Connector (OSTI)

Computer simulation studies using the method of molecular dynamics have been carried out to investigate osmosis and reverse osmosis in solutions separated by semi-permeable membranes....

S. Murad

1996-01-01T23:59:59.000Z

482

Amorphous Molecular Organic Solids for Gas Adsorption. | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

and JL Atwood.2009."Amorphous Molecular Organic Solids for Gas Adsorption."Angewandte Chemie International Edition 48(30):5492 5495. Authors: J Tian PK Thallapally SJ Dalgarno...

483

Electron-Stimulated Production of Molecular Oxygen in Amorphous...  

NLE Websites -- All DOE Office Websites (Extended Search)

Precursor Transport Through the Hydrogen Electron-Stimulated Production of Molecular Oxygen in Amorphous Solid Water on Pt(111): Precursor Transport Through the Hydrogen...

484

Molecular Simulations of Electrolytes and Electrolyte/Electrode...  

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

"Mega" Merit Review 2008 on February 25, 2008 in Bethesda, Maryland. merit08smith.pdf More Documents & Publications Molecular dynamics simulation and ab intio studies...

485

Molecular dynamics simulation and ab intio studies of electrolytes...  

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

Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es058smith2011o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of...

486

A unified model of electroporation and molecular transport  

E-Print Network (OSTI)

Biological membranes form transient, conductive pores in response to elevated transmembrane voltage, a phenomenon termed electroporation. These pores facilitate electrical and molecular transport across cell membranes that ...

Smith, Kyle Christopher

2011-01-01T23:59:59.000Z

487

Condensed Phase and Interfacial Molecular Science | U.S. DOE...  

Office of Science (SC) Website

of theories on the molecular origins of surface-mediated catalysis and heterogeneous chemistry. Studies of model condensed-phase systems target first-principles understandings of...

488

Molecular Chemistry of Organic Aerosols Through the Application...  

NLE Websites -- All DOE Office Websites (Extended Search)

Chemistry of Organic Aerosols Through the Application of High Resolution Mass Spectrometry. Molecular Chemistry of Organic Aerosols Through the Application of High Resolution Mass...

489

Molecular Weight Effect on the Efficiency of Polymer Solar Cells  

Science Journals Connector (OSTI)

Molecular Weight Effect on the Efficiency of Polymer Solar Cells ... § 1-Material Inc., 2290 Chemin St-François, Dorval, Quebec, H9P 1K2, Canada ...

Chang Liu; Kai Wang; Xiaowen Hu; Yali Yang; Chih-Hao Hsu; Wei Zhang; Steven Xiao; Xiong Gong; Yong Cao

2013-11-01T23:59:59.000Z

490

Structure and interactions in simple solutions  

Science Journals Connector (OSTI)

...was performed on molecular ensembles containing 300 water molecules...In From semiconductors to proteins: beyond the average structure...tein denaturations. Adv. Protein Chem. 14, 163. Neilson...refinement for liquids and disordered materials. In Local structure...

2004-01-01T23:59:59.000Z

491

The ecology of coral-microbe interactions  

E-Print Network (OSTI)

algal symbioses. Molecular Ecology 18:1823-1833. Webster, N.F. Rohwer. 2008. Microbial ecology of four coral atolls inin Caribbean coral reefs. Ecology Letters 9:818-826. Porter,

Marhaver, Kristen Laura

2010-01-01T23:59:59.000Z

492

Quantum Walk of Two Interacting Bosons  

E-Print Network (OSTI)

We study the effect of interactions on the bosonic two-particle quantum walk and its corresponding spatial correlations. The combined effect of interactions and Hanbury-Brown Twiss interference results in unique spatial correlations which depend on the strength of the interaction, but not on its sign. The results are explained in light of the two-particle spectrum and the physics of attractively and repulsively bound pairs. We experimentally measure the weak interaction limit of these effects in nonlinear photonic lattices. Finally, we discuss an experimental approach to observe the strong interaction limit using single atoms in optical lattices.

Yoav Lahini; Mor Verbin; Sebastian D. Huber; Yaron Bromberg; Rami Pugatch; Yaron Silberberg

2011-05-11T23:59:59.000Z

493

CO2 interaction with geomaterials.  

SciTech Connect

This work compares the sorption and swelling processes associated with CO2-coal and CO2-clay interactions. We investigated the mechanisms of interaction related to CO2 adsortion in micropores, intercalation into sub-micropores, dissolution in solid matrix, the role of water, and the associated changes in reservoir permeability, for applications in CO2 sequestration and enhanced coal bed methane recovery. The structural changes caused by CO2 have been investigated. A high-pressure micro-dilatometer was equipped to investigate the effect of CO2 pressure on the thermoplastic properties of coal. Using an identical dilatometer, Rashid Khan (1985) performed experiments with CO2 that revealed a dramatic reduction in the softening temperature of coal when exposed to high-pressure CO2. A set of experiments was designed for -20+45-mesh samples of Argonne Premium Pocahontas No.3 coal, which is similar in proximate and ultimate analysis to the Lower Kittanning seam coal that Khan used in his experiments. No dramatic decrease in coal softening temperature has been observed in high-pressure CO2 that would corroborate the prior work of Khan. Thus, conventional polymer (or 'geopolymer') theories may not be directly applicable to CO2 interaction with coals. Clays are similar to coals in that they represent abundant geomaterials with well-developed microporous structure. We evaluated the CO2 sequestration potential of clays relative to coals and investigated the factors that affect the sorption capacity, rates, and permanence of CO2 trapping. For the geomaterials comparison studies, we used source clay samples from The Clay Minerals Society. Preliminary results showed that expandable clays have CO2 sorption capacities comparable to those of coal. We analyzed sorption isotherms, XRD, DRIFTS (infrared reflectance spectra at non-ambient conditions), and TGA-MS (thermal gravimetric analysis) data to compare the effects of various factors on CO2 trapping. In montmorillonite, CO2 molecules may remain trapped for several months following several hours of exposure to high pressure (supercritical conditions), high temperature (above boiling point of water) or both. Such trapping is well preserved in either inert gas or the ambient environment and appears to eventually result in carbonate formation. We performed computer simulations of CO2 interaction with free cations (normal modes of CO2 and Na+CO2 were calculated using B3LYP / aug-cc-pVDZ and MP2 / aug-cc-pVDZ methods) and with clay structures containing interlayer cations (MD simulations with Clayff potentials for clay and a modified CO2 potential). Additionally, interaction of CO2 with hydrated Na-montmorillonite was studied using density functional theory with dispersion corrections. The sorption energies and the swelling behavior were investigated. Preliminary modeling results and experimental observations indicate that the presence of water molecules in the interlayer region is necessary for intercalation of CO2. Our preliminary conclusion is that CO2 molecules may intercalate into interlayer region of swelling clay and stay there via coordination to the interlayer cations.

Guthrie, George D. (U.S. Department of Energy, Pittsburgh, PA); Al-Saidi, Wissam A. (University of Pittsburgh, Pittsburgh, PA); Jordan, Kenneth D. (University of Pittsburgh, Pittsburgh, PA); Voora, Vamsee, K. (University of Pittsburgh, Pittsburgh, PA); Romanov, Vyacheslav N. (U.S. Department of Energy, Pittsburgh, PA); Lopano, Christina L (U.S. Department of Energy, Pittsburgh, PA); Myshakin, Eugene M. (URS Corporation, Pittsburgh, PA); Hur, Tae Bong (University of Pittsburgh, Pittsburgh, PA); Warzinski, Robert P. (U.S. Department of Energy, Pittsburgh, PA); Lynn, Ronald J. (URS Corporation, Pittsburgh, PA); Howard, Bret H. (U.S. Department of Energy, Pittsburgh, PA); Cygan, Randall Timothy

2010-09-01T23:59:59.000Z

494

Evidence of acid-base interactions between amines and model indoor surfaces  

NLE Websites -- All DOE Office Websites (Extended Search)

Evidence of acid-base interactions between amines and model indoor surfaces Evidence of acid-base interactions between amines and model indoor surfaces by ATR-FTIR spectroscopy Title Evidence of acid-base interactions between amines and model indoor surfaces by ATR-FTIR spectroscopy Publication Type Journal Article LBNL Report Number LBNL-63480 Year of Publication 2007 Authors Destaillats, Hugo, Brett C. Singer, and Lara A. Gundel Journal Atmospheric Environment Volume 41 Start Page Chapter Pagination 3177-3181 ISBN Number 1352-2310 Keywords acid-base, cellulose, gypsum, nicotine, pyridine, sorption, surface materials Abstract Molecular associations of pyridine with cellulose and gypsum, surrogates for common indoor surface materials, were studied using an attenuated total reflection (ATR)-Fourier transform infrared (FTIR) spectrophotometric method. The purpose of this study was to gain insight into the molecular interactions of amines with well-characterized materials that affect their partitioning between indoor air and surfaces. The experimental results suggest the presence of at least two sorptive states for volatile and semivolatile amines, attributed to the chemisorbed species and to a more labile surface state (i.e., physisorbed pyridine). Both exhibited spectroscopic signatures corresponding to aromatic C-H stretching modes (2950-3100 cm-1) in the studied spectral region. Chemisorbed pyridine could be identified by the presence of additional IR signals in the N-H and O-H stretching region of the spectrum (2900-3600 cm-1). During desorption under a stream of N2, surface enrichment in the chemisorbed species was evidenced by a slower reduction of the absorbance of the broad band at 2900-3600 cm-1 in relation to the total pyridine absorbance change. This spectroscopic evidence for acid-base interactions between amines and surfaces is consistent with the desorption behavior observed in previous work for nicotine from model surfaces.

495

Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions  

SciTech Connect

The scaled forms of the newly introduced generalized potential energy functions (PEFs) describing intermolecular interactions [J. Chem. Phys. xx, yyyyy (2011)] have been used to fit the ab-initio minimum energy paths (MEPs) for the halide- and alkali metal-water systems X-(H2O), X=F, Cl, Br, I, and M+(H2O), M=Li, Na, K, Rb, Cs. These generalized forms produce fits to the ab-initio data that are between one and two orders of magnitude better in the ?2 than the original forms of the PEFs. They were found to describe both the long-range, minimum and repulsive wall of the potential energy surface quite well. Overall the 4-parameter extended Morse (eM) and generalized Buckingham exponential-6 (gB-e6) potentials were found to best fit the ab-initio data. Furthermore, a single set of parameters of the reduced form was found to describe all candidates within each class of interactions. The fact that in reduced coordinates a whole class of interactions can be represented by a single PEF, yields the simple relationship between the molecular parameters associated with energy (well depth, ?), structure (equilibrium distance, rm) and spectroscopy (anharmonic frequency, ?):€? = A? (? /?)1/ 2 /rm + B?? /rm 3 , where A and B are constants depending on the underlying PEF. This more general case of Badger’s rule has been validated using the experimentally measured frequencies of the hydrogen bonded OH stretching vibrations in the halide-water series.

Werhahn, Jasper C.; Akase, Dai; Xantheas, Sotiris S.

2014-08-14T23:59:59.000Z

496

Do we see what we should see? Describing non-covalent interactions in protein structures including precision  

Science Journals Connector (OSTI)

The presentation of non-covalent interactions in protein X-ray crystal structures needs to routinely include their atomic precision, as detailed here; a user knowledge base for these precisions with examples is also offered. Cases are also indicated where the need for such a description of precision is a natural extension, such as those involving metalloproteins and the protonation states of ionisable amino acids. This study is also relevant to protein three-dimensional structure molecular-graphics software.

Gurusaran, M.

2013-12-05T23:59:59.000Z

497

Ising Model of Diffusion in Molecular Sieves  

Science Journals Connector (OSTI)

We have developed a new analytical theory for activated diffusion in zeolites at finite loadings, including the effect of adsorbate-adsorbate interactions. Excellent qualitative agreement is obtained comparing our new theory to kinetic Monte Carlo simulations. We have applied this theory to benzene diffusion in faujasite, to help resolve discrepancies among different experiments. Our results are in qualitative agreement with pulsed field gradient NMR, and in qualitative disagreement with tracer zero-length column data.

Chandra Saravanan; Fabien Jousse; Scott M. Auerbach

1998-06-29T23:59:59.000Z

498

Effect of a low-molecular-weight polyacrylic acid on the coagulation of kaolinite particles  

Science Journals Connector (OSTI)

Kaolinite is of very fine particle size in nature and thus its dispersion plays a key role in the successful removal of kaolinite in iron ore flotation and selective flocculation processes. As the most widely used dispersant in the world, sodium silicate has been used as a standard dispersant in iron ore industry. However, in the author's previous work, the actual effect of sodium silicate on the colloid stability of kaolinite particles was found to be weak under the typical conditions of iron ore flotation and selective flocculation. In this work, the dispersive effect of a low molecular weight polyacrylic acid on kaolinite particles was systematically investigated through electrophoretic mobility and colloidal stability studies. The results demonstrate that interactions between polyacrylic acid and kaolinite take place over the entire pH range studied in this work, from pH 5 to 10.5, with stronger interactions observed at neutral and acidic pH. This indicates that polyacrylic acid adsorbs on both positively and negatively charged sites on kaolinite, although the presence of positively charged sites on the clay surfaces at low pH and in CaCl2 and MgCl2 solutions at high pH significantly enhances its interactions with kaolinite. The strong dispersive effect of polyacrylic acid on kaolinite in the presence of CaCl2 and MgCl2 shows that polyacrylic acid is a promising dispersant for kaolinite under the typical conditions of iron ore flotation and selective flocculation.

X. Ma

2011-01-01T23:59:59.000Z

499

Molecular dynamics of a grid-mounted molecular dipolar rotor in a rotating electric field  

Science Journals Connector (OSTI)

...interesting. Analyses (23–25) of a one-dimensional string of rotors interacting by electrostatic forces suggest...consisting of two concentric carbon nanotubes in a linearly oscillating electric field. Our work differs in several respects...

Jaroslav Vacek; Josef Michl

2001-01-01T23:59:59.000Z

500

Henry's Law Constants of Methane, Nitrogen, Oxygen and Carbon Dioxide in Ethanol from 273 to 498 K: Prediction from Molecular Simulation  

E-Print Network (OSTI)

noindent Henry's law constants of the solutes methane, nitrogen, oxygen and carbon dioxide in the solvent ethanol are predicted by molecular simulation. The molecular models for the solutes are taken from previous work. For the solvent ethanol, a new rigid anisotropic united atom molecular model based on Lennard-Jones and Coulombic interactions is developed. It is adjusted to experimental pure component saturated liquid density and vapor pressure data. Henry's law constants are calculated by evaluating the infinite dilution residual chemical potentials of the solutes from 273 to 498K with Widom's test particle insertion. The prediction of Henry's Law constants without the use of binary experimental data on the basis of the Lorentz-Berthelot combining rule agree well with experimental data, deviations are 20%, except for carbon dioxide for which deviations of 70% are reached. Quantitative agreement is achieved by using the modified Lorentz-Berthelot combining rule which is adjusted to one experimental mixture ...

Schnabel, T; Hasse, H

2009-01-01T23:59:59.000Z