Sample records for deca deci centi

  1. Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome...

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

    Electron Flow in the Bacterial Deca-heme Cytochrome MtrF. Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF. Abstract: Electron transporting multiheme...

  2. rillEdge is a software system that provides real-time deci-sion support when drilling oil wells. Decisions are sup-

    E-Print Network [OSTI]

    Aamodt, Agnar

    are combined to provide best practices for how to handle the current situation. Verdande Technology hasD rillEdge is a software system that provides real-time deci- sion support when drilling oil wells on the surface and downhole when drilling. The real-time analysis identifies symptoms of problems, which

  3. Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF

    SciTech Connect (OSTI)

    Breuer, Marian; Zarzycki, Piotr P.; Shi, Liang; Clarke, Thomas; Edwards, Marcus; Butt, Julea N.; Richardson, David J.; Fredrickson, Jim K.; Zachara, John M.; Blumberger, Jochen; Rosso, Kevin M.


    The free energy profile for electron flow through the bacterial deca-heme cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help validate the method and results, because differences in the profiles can be related to differences in the charged amino acids local to specific heme groups. First estimates of reorganization free energies ? yield a range consistent with expectations for partially solvent exposed cofactors, and reveal an activation energy range surmountable for electron flow. Future work will aim at increasing the accuracy of ? with polarizable force field dynamics and quantum chemical energy gap calculations, as well as quantum chemical computation of electronic coupling matrix elements.


    E-Print Network [OSTI]

    Anjos, André

    informaâ?ºcâ?ao original. Apesar da compactaâ?ºcâ?ao da informaâ?ºcâ?ao, obtâ??em­se, ainda assim, uma elevada efici ON HIGH ENERGY CALORIMETRY Andrâ??e Rabello dos Anjos April/2001 Advisor: Josâ??e Manoel de Seixas Department: Electrical Enginnering This work develops a fast neural classifier for high energy particle discrimination

  5. So How Do THey DeciDe

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del Sol HomeFacebookScholarship Fund3Biology| Nationalof Energy Snapshots of the

  6. ---Choice, Deci$ion, and Mea$urement A. A. J. Marley (Ed.).

    E-Print Network [OSTI]

    Nosofsky, Robert M.

    & Palmeri, in press). I then present some preliminary tests of the model's ability to fit highly structured. NOSOFSKY Indiana University ABSTRACT. Nosofsky and Palmeri (in press) proposed and tested an exemplar. In this chapter, after first reviewing the model, I present tests of its ability to fit categorization response


    E-Print Network [OSTI]

    Anjos, André

    ¸c~ao da informa¸c~ao, obt´em-se, ainda assim, uma elevada efici^encia de discrimina¸c~ao (97% para el for the degree of Master of Science (M.Sc.) FAST NEURAL DECISION SYSTEM BASED ON HIGH ENERGY CALORIMETRY Andr develops a fast neural classifier for high energy particle discrimination (electron/jet) at the second

  8. Molecular Structure and Free Energy Landscape for Electron Transport...

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

    Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF. Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme...

  9. Mother nature as a wire manufacturer | EMSL

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

    Reference: Breuer M, P Zarzycki, Jochen Blumberger, and KM Rosso. 2012. "Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF." Journal of the...


    E-Print Network [OSTI]

    Antunes, Pedro

    . Este modelo permite organizar o modo como os utilizadores interagem com a base de dados, explorando, analisando e seleccionando casos. A base de dados encontra-se presentemente com 75 casos de decisão em grupo artigo descreve um sistema de suporte à tomada de decisão em grupo. O sistema baseia- se numa base de

  11. Communications to the Editor Carbenic Rearrangement and Fragmentationof

    E-Print Network [OSTI]

    RajanBabu, T. V. "Babu"

    of their transannular interactions resulting in carbon-skeleton frag- mentation to give acetylenic cycloheptatrienes of the resulting exo-7-bromobicyclo[4.3.l]deca-2,4,8-triene (12b) with lithium triethylb

  12. In This Issue: Introduction

    E-Print Network [OSTI]

    Garcia, Alfredo

    CISOs are taking a growing interest in the po- tential applications of risk analysis methods to deci). The pur- pose was to provide a forum for CISOs (about 25 par- ticipated representing a variety of business


    E-Print Network [OSTI]

    Gatica-Perez, Daniel

    the Augmented MultiParty Corpus (AMI) corpus [10] and The Apprentice [11] (a subset of US reality TV show a remote control, the groups in the Apprentice dataset need to debate and help the boss deci

  14. Total Estimated Contract Cost: Performance Period Total Fee Paid

    Office of Environmental Management (EM)

    Wastren-EnergX Mission Support LLC Contract Number: DE-CI0000004 Contract Type: Cost Plus Award Fee 128,879,762 Contract Period: December 2009 - July 2015 Fee Information...

  15. CMNE/CILAMCE 2007 Porto, 13 a 15 de Junho, 2007

    E-Print Network [OSTI]

    Slatton, Clint

    histórico dos dados de entrada u(n); u(n-1); ... apresentados à RNN, isto é, existe uma função E tal que x dos dados de entrada [1]. Em [1], Jaeger investigou qual poderia ser o benefício se os estados da RNN controle determina a decisão ótima com base na previsão de futuras vazões afluentes, e esta decisão é

  16. Feeding Bone Meal to Range Cattle on the Coastal Plains of Texas : Preliminary Report.

    E-Print Network [OSTI]

    Schmidt, H.


    TO RANGE CATTLE 15 Ullllt deca espc T : (Figure 4), or a piece of old hide that has not yet completely yed. Occasionally an animal may be seen licking on the partially ~sed bones of a foul-smelling carcass. he facts related above have probably been...


    E-Print Network [OSTI]

    Gavilan, Marcel G. Clerc

    ´on de estas, la cual satisface una fuerza efectiva que decae exponencialmente con la distancia entre diluido de estados coherentes, A partir de lo cual he mostrado que la distancia promedio crece con el´etricamente, encontrando un acuerdo consistente. ii #12;´Indice general 1. Introducci´on 1 1.1. Alcances de este trabajo de

  18. International Journal of Uncertainty, Fuzziness and KnowledgeBased Systems c World Scientific Publishing Company

    E-Print Network [OSTI]

    Kreinovich, Vladik

    Publishing Company INTERVAL­VALUED DEGREES OF BELIEF: APPLICATIONS OF INTERVAL COMPUTATIONS TO EXPERT SYSTEMS doctors successfully cure diseases; expert geologists find oil; expert astronauts know how to dock the experts in the field, there are a few top experts whose deci­ sions turn out to be the most efficient

  19. International Journal of Uncertainty, Fuzziness and Knowledge-Based Systems fc World Scientific Publishing Company

    E-Print Network [OSTI]

    Kreinovich, Vladik

    Publishing Company INTERVAL-VALUED DEGREES OF BELIEF: APPLICATIONS OF INTERVAL COMPUTATIONS TO EXPERT SYSTEMS successfully cure diseases; expert geologists find oil; expert astronauts know how to dock and land the Space in the field, there are a few top experts whose deci- sions turn out to be the most efficient. Since

  20. ERDC TN-DOER-R18 October 2011

    E-Print Network [OSTI]

    US Army Corps of Engineers

    ERDC TN-DOER-R18 October 2011 An Introduction to Us ing B ayes ian Networks to Model Dredging Decis introduction to Bayesian networks and discusses how they might be applied to model dredging decisions a detailed example demonstrating how Bayesian networks could be used to model navigation dredging decisions

  1. 732 journal of law, medicine & ethics Problem Formulation

    E-Print Network [OSTI]

    Nelson, Kristen C.

    Governance and Environmental Risk Assessment for Technologies: A Methodology for Problem Analysis by a technology whose use has poten- tial environmental risks, some form of risk analysis is typically conducted considered a decision-sup- port tool, it is now sometimes used to legitimize a deci- sion to stakeholders

  2. 4, 13011335, 2007 Applications and

    E-Print Network [OSTI]

    Boyer, Edmond

    land and water uses while protecting and sustaining water resources. This relies on the involvement System Sciences GIBSI: an integrated modelling system for watershed management ­ sample applications, they find an application in integrated watershed management, as deci- sion support systems (DSS). GIBSI

  3. MAIS E MENOS Q J Grande feito foi odo ciclista portu-

    E-Print Network [OSTI]

    Instituto de Sistemas e Robotica

    fusão da Clássica com a Técnica de Lisboa. Perfeito foi Barack Obama a comentar a decisão judicial que Tour de França, igualando o recorde de Joaquim Agostinho. Outro feito é o de Cruz Serra, que se torna


    E-Print Network [OSTI]

    Instituto de Sistemas e Robotica

    contextos municipais e industriais, com base em dados fornecidos (relacionados com casos práticos tomada de decisão (livros, revistas científicas/técnicas; bases de dados, etc.). A avaliação envolve duas efluentes gasosos, líquidos e sólidos de actividades municipais e industriais, tomando como base casos

  5. Nordisk kernesikkerhedsforskning Norrnar kjarnryggisrannsknir

    E-Print Network [OSTI]

    ................................................................................................................. 4 2 Deposition of radioactive global fallout in Norway from nuclear weapons tests....... 5 2......................................................................................................... 16 3 Accumulated 90 Sr deposition in the Faroe Islands from nuclear weapons tests ....... 19 3 is the underlying food- and dose-module in several computerised deci- sion-making systems. Key words Nuclear weapons

  6. the fast-moving era of the Internet, school leaders and parents increasingly face a dilemma: Is it possible to

    E-Print Network [OSTI]

    and smart Internet usage by children? To help parents and school leaders make better deci- sions, the National School Boards Foundation worked with Grun- wald Associates, a leading market research firm, children who use the Internet are more likely to log on at home than at school. In light of the survey

  7. Bonding and Structure of Ceramic-Ceramic Interfaces Kohei Shimamura,1,2,3

    E-Print Network [OSTI]

    Southern California, University of

    interfacial design of high-temperature ceramic composites for broad applications such as power generation [3,4]) play a deci- sive role in determining material properties of ceramics. An archetypal ceramic-ceramic service temperatures in their applications such as turbines in power generators [9]. Though structural

  8. Changes in protein expression in maturing equine testis: a quantitative DIGE analysis

    E-Print Network [OSTI]

    Roper-Foo, Pilar


    in -80 o C while awaiting mass spectrometric analysis. LC/MS/MS analysis and database search Nanospray LC/MS/MS was performed on an LCQ DecaXP 3D Ion Trap Mass Spectrometer (ThermoFinnigan, San Jose, CA). Extracted peptides were concentrated... CHANGES IN PROTEIN EXPRESSION IN MATURING EQUINE TESTIS: A QUANTITATIVE DIGE ANALYSIS Major: Genetics April 2009 Submitted to the Office of Undergraduate Research Texas A&M University in partial fulfillment...

  9. Quantification Of Margins And Uncertainties: A Bayesian Approach (full Paper)

    SciTech Connect (OSTI)

    Wallstrom, Timothy C [Los Alamos National Laboratory


    Quantification of Margins and Uncertainties (QMU) is 'a formalism for dealing with the reliability of complex technical systems, and the confidence which can be placed in estimates of that reliability.' (Eardleyet al, 2005). In this paper, we show how QMU may be interpreted in the framework of Bayesian statistical inference, using a probabilistic network. The Bayesian approach clarifies the probabilistic underpinnings of the formalism, and shows how the formalism can be used for deciSion-making.

  10. Selected components of an oil spill contingency plan model

    E-Print Network [OSTI]

    Starnater, Carol Elizabeth


    of Responsibility Section 311 of the Clean Water Act or FWPCA gave the President the responsibility for issuing the National Oil and Hazardous Substances Pollution Contingency Plan (The Plan). In turn, this task was delegated to the Council on Environmental... administratively oriented, i. e. management personnel are assigned spill-related tasks but the tools needed to carry out the response are not detailed in the plan. Other plans focus primarily an the response phase, neglecting pre-spill deci- sions. Oil spill...

  11. Groundwater Conservation Districts: Success Stories

    E-Print Network [OSTI]

    Porter, Dana; Persyn, Russell A.; Enciso, Juan


    these limited resources is increasing, so our aquifers must be conserved and protected for the benefit of the state?s economy, our natural ecosystems, and our quality of life. The Texas Water Code, Chapter 36, calls for the creation of Groundwater Conservation... groundwater reservoirs or their subdivisions.? In Texas, local deci- sion making through Groundwater Conservation Districts has been the rule and not the exception. In fact, Groundwater Conservation Districts are the state?s preferred method of groundwater...

  12. The grotesque in Don Quijote de la Mancha by Miguel de Cervantes Saavedra and The Tyrant by Ramon Del Valle-Inclan 

    E-Print Network [OSTI]

    Peterson, Valerie Hoppe


    LO GROTESCO EN DON UIJOTE DE LA MANCHA POR MIGUEL DE CERVANTES SAAVEDRA Y TIRANO BANDERAS POR RAMON DEL VALLE-INCLAN Tesis por VALERIE HOPPE PETERSON Presentada a la Oficina de Estudios Graduados de Texas A&M University En cumplimiento... socio- psicologico. El estudio del arte popular era el estudio del hombre y su sociedad, sus intereses, su entretenamiento, sus deseos y demandas, sus quejas y criticas. Wright queria apoyar una teori. a antigua que deci. a que lo grotesco expresaba...

  13. A study of the feasibility and applicability of the decision table as an effective tool in programming computers

    E-Print Network [OSTI]

    Dippel, Gene Harvey


    . Acting in this capacity, his first obli- gation is to positively identify and formally record the policy deci- sions expressed by operating management [36), It follows that the pol- icy makers must be able to communicate their decisions to the analyst... of problem definition and in the documen- tation of programs, the decision table offers to facilitate efficiency in programming. The decision table has been effectively used to ana- lyze, formulate, and record the decision logic of programs in which...


    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    e possibilitar a assimilação de dados de vazão coletados em tempo real, o modelo responde a um modelo e suas representações matématicas como o produto operacional que servirá de base para a tomada de decisão. Palavras-Chave ­ Previsão hidrológica, modelo hidrológico, assimilação de dados em tempo real

  15. Um quinto dos cursos tem taxa

    E-Print Network [OSTI]

    Instituto de Sistemas e Robotica

    Eco- nómico teve acesso - que está a servir de base para a decisão das novas vagas a abrir nas uni no primeiro trimestre deste ano. � a partir destes dados, for- necidos pelo lEFP, que a tutela actualiza o os estudantes associem es- tes dados à qualidade das insti- tuições e frisa: "O que estes da- dos

  16. An antigenic and serologic comparison of two virulent strains and an attenuated strain of Anaplasma marginale

    E-Print Network [OSTI]

    Carson, Charles Andrew


    :. ' fA. : . ' j . ":. 1St' s, , h19 . . i t a, ?LLmals ~ Thirty two rs'b'oits w re used in this . , tudy, An al?mlnum potassi?m sulfate (potsss-'um alum) precipitated antigon was pre- 34 p'red ', . om the serum of each of the int ct ir footed c...ution of potassium alum in distd:Lied wats!. The pH was adjusted . c 6. 5 !nith 5N NaQH and the mixture centi ifugec. The se. imcnt we!i washed t!3ce with 200 m3 of 1::LO, UOO merthiolats, saline, cnd the fi!!al prv! ipi ahe iaido '!p to a vo7!a...

  17. Relationships of pocket gophers of the genus Geomys from the Central and Northern Great Plains

    E-Print Network [OSTI]

    Heaney, Lawrence R.; Timm, Robert M.


    .Kansas:CheyenneandSherman.15.Kansas:RawlinsandThomas. 16.Kansas:Deca-turandNorton.17.Kansas:Graham.18.Kansas:Rooks.19.Kansas:Greeley,Logan,Wallace,andWichita. 20.Kan-sas:Trego.21.Kansas:Ellis.22.Colo-rado:AdamsandMorgan.23.Colorado...:Larimer,Logan,andWeld. 24.Colo-rado:BoulderandDouglas.25.Wyom-ing:Converse,Niobrara,andWeston. 26.Wyoming:Goshen,Laramie,andPlatte.27.Nebraska:ScottsBluff.28.Nebraska:Banner,Cheyenne,andKim- ball.29.Nebraska:Sioux.30.Ne-braska:DawesandSouthDakota:FallRiver.31.South...

  18. Neo-Latin News 

    E-Print Network [OSTI]

    Craig Kallendorf, et al


    certain originality in his decision to compose dialogues in prose on the model of Lucian, a conservative choice anchored to a tradition of the past, that of Greco-Latin humanism, which was dying out? (44). This deci- sion on Rorario?s part reflects... Lusinini Satyricon and the Argenis, the latter first printed in Paris in 1621, a work which enjoyed some fifty editions in the next two hundred years or so, and was in addition trans- lated into English, French, Italian, Spanish, German, Dutch, Danish...

  19. Irrigation-suitability land classification of the Rechna Doab in Pakistan

    E-Print Network [OSTI]

    Rehman, Gauhar


    . So the practice of providing only additional water f?r reclamati&m is wasting precious irrigation resources. Low salinity level requires very little water for h aching and the soil vrould improve by application of gypsum. Reclamation Programs...&&n in irrigation and soil water (as propos&. d by Ifhoades, (19i2)), has b&. en included in the models constraint set. The use of this model facilitates planning deci- sions like quantities and locations of all resource inputs, mixing ratios bet&veen different...

  20. The southeastern snowstorms of 10-13 January and 8-11 February 1973

    E-Print Network [OSTI]

    Tang, Jiann-Sang Al


    to give a nece sary condition for forecasting snow (sleet and freezing rain) vs rain. A three- dimensional approach i necessary in order to describe properly the relation among the types of precipitation. DEDICATION To my Nother ond Father, Yua... or equal to zero. Hilworth and Bailey (1971), using 1000-mb vs 850-mb wet- bulb temperature, designed a decision graph f' or the forecasting of rain, freezing rain, mixed precipitation, or snow. The deci ion graph for this method is given in Fig. l...

  1. The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.

    SciTech Connect (OSTI)

    Edwards, Marcus; Hall, Andrea; Shi, Liang; Fredrickson, Jim K.; Zachara, John M.; Butt, Julea N.; Richardson, David; Clarke, Thomas A.


    Members of the genus Shewanella translocate deca- or undeca-heme cytochromes to the external cell surface thus enabling respiration using extracellular minerals and polynuclear Fe(III) chelates. The high resolution structure of the first undeca-heme outer membrane cytochrome, UndA, reveals a crossed heme chain with four potential electron ingress/egress sites arranged within four domains. Sequence and structural alignment of UndA and the deca-heme MtrF reveals the extra heme of UndA is inserted between MtrF hemes 6 and 7. The remaining UndA hemes can be superposed over the heme chain of the decaheme MtrF, suggesting that a ten heme core is conserved between outer membrane cytochromes. The UndA structure is the first outer membrane cytochrome to be crystallographically resolved in complex with substrates, an Fe(III)-nitrilotriacetate dimer or an Fe(III)-citrate trimer. The structural resolution of these UndA-Fe(III)-chelate complexes provides a rationale for previous kinetic measurements on UndA and other outer membrane cytochromes.

  2. Research and Development for a Free-Running Readout System for the ATLAS LAr Calorimeters at the High Luminosity LHC

    E-Print Network [OSTI]

    Hils, Maximilian; The ATLAS collaboration


    The ATLAS Liquid Argon (LAr) Calorimeters were designed and built to measure electromagnetic and hadronic energy in proton-proton collisions produced at the Large Hadron Collider (LHC) at centre-of-mass energies up to \\SI{14}{\\tera\\electronvolt} and instantaneous luminosities up to \\SI{d34}{\\per\\centi\\meter\\squared\\per\\second}. The High Luminosity LHC (HL-LHC) programme is now developed for up to 5-7 times the design luminosity, with the goal of accumulating an integrated luminosity of \\SI{3000}{\\per\\femto\\barn}. In the HL-LHC phase, the increased radiation levels require a replacement of the front-end (FE) electronics of the LAr Calorimeters. Furthermore, the ATLAS trigger system is foreseen to increase the trigger accept rate and the trigger latency which requires a larger data volume to be buffered. Therefore, the LAr Calorimeter read-out will be exchanged with a new FE and a high bandwidth back-end (BE) system for receiving data from all \

  3. An optimal state-age replacement policy for a semi-Markov deterioration process / by Tilden Newton Mike

    E-Print Network [OSTI]

    Mikel, Tilden Newton


    z P(i. J) = I for all 1 ~ E. j = 0 The policy vector x is the set of decisions at each state (Kp, Kz . . . K ) where x. indicates the decis1on to replace the system 1 given that 1t has been in state 1 for x. units of time. Each x. 1 1 has a... interval [O, t]. The cumulative probability distribution for the sojourn time in state i is denoted by H(i, ') for i ~ E and is given by H(i, t) = z 0(i, j, t) for i, j e E, t ~ 0. j e A constraint imposed on the system is that the cumulative proba...

  4. The development of a decision-directed modem for quadrature duobinary signaling

    E-Print Network [OSTI]

    Eggers, Mitchell Donn


    of the received samp1es according to a) Case I, b) Case II, c) Case III. 47 symbol decis1on (sk 1), resulting in a detector which sets sk = 6 k 4 if and only if (k6Z kPk'k-=6)&P k k k'k- ali j j )t Now, the Gaussian noise density is s1ngle dimensional since... )] cosy - [A(q(t ) + a') r. '(t )= 1 m (m odd) + n (t )] sing . q m for m = 1, 5, 9, . . . (3. 10a) -[A(i(t ) + z') + n. (t )] cosy + [A(q(t ) + a') + n (t )] sing q m for m = 3, 7, 11, . . . (3. 10b) ()-Channel [A(i(t ) + a') + n. (th. )] sini...

  5. Genome scan identifies a locus affecting gamma-globin expression in human beta-cluster YAC transgenic mice

    SciTech Connect (OSTI)

    Lin, S.D.; Cooper, P.; Fung, J.; Weier, H.U.G.; Rubin, E.M.


    Genetic factors affecting post-natal g-globin expression - a major modifier of the severity of both b-thalassemia and sickle cell anemia, have been difficult to study. This is especially so in mice, an organism lacking a globin gene with an expression pattern equivalent to that of human g-globin. To model the human b-cluster in mice, with the goal of screening for loci affecting human g-globin expression in vivo, we introduced a human b-globin cluster YAC transgene into the genome of FVB mice . The b-cluster contained a Greek hereditary persistence of fetal hemoglobin (HPFH) g allele resulting in postnatal expression of human g-globin in transgenic mice. The level of human g-globin for various F1 hybrids derived from crosses between the FVB transgenics and other inbred mouse strains was assessed. The g-globin level of the C3HeB/FVB transgenic mice was noted to be significantly elevated. To map genes affecting postnatal g-globin expression, a 20 centiMorgan (cM) genome scan of a C3HeB/F VB transgenics [prime] FVB backcross was performed, followed by high-resolution marker analysis of promising loci. From this analysis we mapped a locus within a 2.2 cM interval of mouse chromosome 1 at a LOD score of 4.2 that contributes 10.4% of variation in g-globin expression level. Combining transgenic modeling of the human b-globin gene cluster with quantitative trait analysis, we have identified and mapped a murine locus that impacts on human g-globin expression in vivo.

  6. Calculating free energy profiles in biomolecular systems from fast non-equilibrium processes

    E-Print Network [OSTI]

    Forney, Michael; Kosztin, Ioan


    Often gaining insight into the functioning of biomolecular systems requires to follow their dynamics along a microscopic reaction coordinate (RC) on a macroscopic time scale, which is beyond the reach of current all atom molecular dynamics (MD) simulations. A practical approach to this inherently multiscale problem is to model the system as a fictitious overdamped Brownian particle that diffuses along the RC in the presence of an effective potential of mean force (PMF) due to the rest of the system. By employing the recently proposed FR method [I. Kosztin et al., J. of Chem. Phys. 124, 064106 (2006)], which requires only a small number of fast nonequilibrium MD simulations of the system in both forward and time reversed directions along the RC, we reconstruct the PMF: (1) of deca-alanine as a function of its end-to-end distance, and (2) that guides the motion of potassium ions through the gramicidin A channel. In both cases the computed PMFs are found to be in good agreement with previous results obtained by ...

  7. A fluorescence-based method for rapid and direct determination of Polybrominated Diphenyl Ethers in Water

    SciTech Connect (OSTI)

    Shan, Huimei; Liu, Chongxuan; Wang, Zheming; Ma, Teng; Shang, Jianying; Pan, Duoqiang


    A new method was developed for rapid and direct measurement of aqueous polybrominated diphenyl ethers (PBDEs) using fluorescence spectroscopy. The fluorescence spectra of aqueous tri- to deca-BDE (BDE28, 47, 99, 153, 190 and 209) that are commonly found in environment were determined at variable emission and excitation wavelengths. The results revealed that the PBDEs have distinct fluorescence spectral profiles and peak positions that can be exploited to identify these species and determine their concentrations in aqueous solutions. The detection limits as determined in deionized water spiked with PBDEs are 1.71-5.82 ng/L for BDE28, BDE47, BDE190 and BDE209, and 45.55-69.95 ng/L for BDE99 and BDE153. The effects of environmental variables including pH, humic substance, and groundwater chemical composition on PBDEs measurements were also investigated. These environmental variables affected fluorescence intensity, but their effect can be corrected through linear additivity and separation of spectral signal contribution. Compared with conventional GC-based analytical methods, the fluorescence spectroscopy method is more efficient as it only uses a small amount of samples (4 ml), avoids lengthy complicated concentration and extraction steps, and has a low detection limit of a few ng/L.

  8. Polybrominated diphenyl ethers in e-waste: Level and transfer in a typical e-waste recycling site in Shanghai, Eastern China

    SciTech Connect (OSTI)

    Li, Yue; Duan, Yan-Ping, E-mail:; Huang, Fan; Yang, Jing; Xiang, Nan; Meng, Xiang-Zhou; Chen, Ling


    Highlights: • PBDEs were detected in the majority of e-waste. • PBDEs were found in TVs made in China after 1990. • The levels of ?PBDEs in e-waste made in Japan far exceed the threshold limit of RoHS. • The inappropriate recycling and disposal of e-waste is an important source of PBDEs. - Abstract: Very few data for polybrominated diphenyl ethers (PBDEs) were available in the electronic waste (e-waste) as one of the most PBDEs emission source. This study reported concentrations of PBDEs in e-waste including printer, rice cooker, computer monitor, TV, electric iron and water dispenser, as well as dust from e-waste, e-waste dismantling workshop and surface soil from inside and outside of an e-waste recycling plant in Shanghai, Eastern China. The results showed that PBDEs were detected in the majority of e-waste, and the concentrations of ?PBDEs ranged from not detected to 175 g/kg, with a mean value of 10.8 g/kg. PBDEs were found in TVs made in China after 1990. The mean concentrations of ?PBDEs in e-waste made in Korea, Japan, Singapore and China were 1.84 g/kg, 20.5 g/kg, 0.91 g/kg, 4.48 g/kg, respectively. The levels of ?PBDEs in e-waste made in Japan far exceed the threshold limit of RoHS (1.00 g/kg). BDE-209 dominated in e-waste, accounting for over 93%. The compositional patterns of PBDEs congeners resembled the profile of Saytex 102E, indicating the source of deca-BDE. Among the samples of dust and surface soil from a typical e-waste recycling site, the highest concentrations of ?{sub 18}PBDEs and BDE-209 were found in dust in e-waste, ranging from 1960 to 340,710 ng/g and from 910 to 320,400 ng/g, which were 1–2 orders of magnitude higher than other samples. It suggested that PBDEs released from e-waste via dust, and then transferred to surrounding environment.

  9. Ultrahigh precision cosmology from gravitational waves

    SciTech Connect (OSTI)

    Cutler, Curt [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109 (United States); Holz, Daniel E. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)


    We show that the Big Bang Observer (BBO), a proposed space-based gravitational-wave (GW) detector, would provide ultraprecise measurements of cosmological parameters. By detecting {approx}3x10{sup 5} compact-star binaries, and utilizing them as standard sirens, BBO would determine the Hubble constant to {approx}0.1%, and the dark-energy parameters w{sub 0} and w{sub a} to {approx}0.01 and {approx}0.1, respectively. BBO's dark-energy figure-of-merit would be approximately an order of magnitude better than all other proposed, dedicated dark-energy missions. To date, BBO has been designed with the primary goal of searching for gravitational waves from inflation, down to the level {omega}{sub GW}{approx}10{sup -17}; this requirement determines BBO's frequency band (deci-Hz) and its sensitivity requirement (strain measured to {approx}10{sup -24}). To observe an inflationary GW background, BBO would first have to detect and subtract out {approx}3x10{sup 5} merging compact-star binaries, out to a redshift z{approx}5. It is precisely this carefully measured foreground which would enable high-precision cosmology. BBO would determine the luminosity distance to each binary to {approx} percent accuracy. In addition, BBO's angular resolution would be sufficient to uniquely identify the host galaxy for the majority of binaries; a coordinated optical/infrared observing campaign could obtain the redshifts. Combining the GW-derived distances and the electromagnetically-derived redshifts for such a large sample of objects, out to such high redshift, naturally leads to extraordinarily tight constraints on cosmological parameters. We emphasize that such 'standard siren' measurements of cosmology avoid many of the systematic errors associated with other techniques: GWs offer a physics-based, absolute measurement of distance. In addition, we show that BBO would also serve as an exceptionally powerful gravitational-lensing mission, and we briefly discuss other astronomical uses of BBO, including providing an early warning system for all short/hard gamma-ray bursts.

  10. Distributed Sensor Coordination for Advanced Energy Systems

    SciTech Connect (OSTI)

    Tumer, Kagan


    The ability to collect key system level information is critical to the safe, efficient and reli- able operation of advanced energy systems. With recent advances in sensor development, it is now possible to push some level of decision making directly to computationally sophisticated sensors, rather than wait for data to arrive to a massive centralized location before a decision is made. This type of approach relies on networked sensors (called “agents” from here on) to actively collect and process data, and provide key control deci- sions to significantly improve both the quality/relevance of the collected data and the as- sociating decision making. The technological bottlenecks for such sensor networks stem from a lack of mathematics and algorithms to manage the systems, rather than difficulties associated with building and deploying them. Indeed, traditional sensor coordination strategies do not provide adequate solutions for this problem. Passive data collection methods (e.g., large sensor webs) can scale to large systems, but are generally not suited to highly dynamic environments, such as ad- vanced energy systems, where crucial decisions may need to be reached quickly and lo- cally. Approaches based on local decisions on the other hand cannot guarantee that each agent performing its task (maximize an agent objective) will lead to good network wide solution (maximize a network objective) without invoking cumbersome coordination rou- tines. There is currently a lack of algorithms that will enable self-organization and blend the efficiency of local decision making with the system level guarantees of global decision making, particularly when the systems operate in dynamic and stochastic environments. In this work we addressed this critical gap and provided a comprehensive solution to the problem of sensor coordination to ensure the safe, reliable, and robust operation of advanced energy systems. The differentiating aspect of the proposed work is in shift- ing the focus towards “what to observe” rather than “how to observe” in large sensor networks, allowing the agents to actively determine both the structure of the network and the relevance of the information they are seeking to collect. In addition to providing an implicit coordination mechanism, this approach allows the system to be reconfigured in response to changing needs (e.g., sudden external events requiring new responses) or changing sensor network characteristics (e.g., sudden changes to plant condition). Outcome Summary: All milestones associated with this project have been completed. In particular, private sensor objective functions were developed which are aligned with the global objective function, sensor effectiveness has been improved by using “sensor teams,” system efficiency has been improved by 30% using difference evaluation func- tions, we have demonstrated system reconfigurability for 20% changes in system con- ditions, we have demonstrated extreme scalability of our proposed algorithm, we have demonstrated that sensor networks can overcome disruptions of up to 20% in network conditions, and have demonstrated system reconfigurability to 20% changes in system conditions in hardware-based simulations. This final report summarizes how each of these milestones was achieved, and gives insight into future research possibilities past the work which has been completed. The following publications support these milestones [6, 8, 9, 10, 16, 18, 19].