Thermodynamic description of multicomponent nickel-base superalloys containing aluminum, chromium, ruthenium and platinum: A computational thermodynamic approach coupled with experiments

NASA Astrophysics Data System (ADS)

Zhu, Jun

Ru and Pt are candidate additional component for improving the high temperature properties of Ni-base superalloys. A thermodynamic description of the Ni-Al-Cr-Ru-Pt system, serving as an essential knowledge base for better alloy design and processing control, was developed in the present study by means of thermodynamic modeling coupled with experimental investigations of phase equilibria. To deal with the order/disorder transition occurring in the Ni-base superalloys, a physical sound model, Cluster/Site Approximation (CSA) was used to describe the fcc phases. The CSA offers computational advantages, without loss of accuracy, over the Cluster Variation Method (CVM) in the calculation of multicomponent phase diagrams. It has been successfully applied to fcc phases in calculating technologically important Ni-Al-Cr phase diagrams. Our effort in this study focused on the two key ternary systems: Ni-Al-Ru and Ni-Al-Pt. The CSA calculated Ni-Al-Ru ternary phase diagrams are in good agreement with the experimental results in the literature and from the current study. A thermodynamic description of quaternary Ni-Al-Cr-Ru was obtained based on the descriptions of the lower order systems and the calculated results agree with experimental data available in literature and in the current study. The Ni-Al-Pt system was thermodynamically modeled based on the limited experimental data available in the literature and obtained from the current study. With the help of the preliminary description, a number of alloy compositions were selected for further investigation. The information obtained was used to improve the current modeling. A thermodynamic description of the Ni-Al-Cr-Pt quaternary was then obtained via extrapolation from its constituent lower order systems. The thermodynamic description for Ni-base superalloy containing Al, Cr, Ru and Pt was obtained via extrapolation. It is believed to be reliable and useful to guide the alloy design and further experimental investigation.

Transport Coefficients for the NASA Lewis Chemical Equilibrium Program

NASA Technical Reports Server (NTRS)

Svehla, Roger A.

1995-01-01

The new transport property data that will be used in the NASA Lewis Research Center's Chemical Equilibrium and Applications Program (CEA) is presented. It complements a previous publication that documented the thermodynamic and transport property data then in use. Sources of the data and a brief description of the method by which the data were obtained are given. Coefficients to calculate the viscosity, thermal conductivity, and binary interactions are given for either one, or usually, two temperature intervals, typically 300 to 1000 K and 1000 to 5000 K. The form of the transport equation is the same as used previously. The number of species was reduced from the previous database. Many species for which the data were estimated were eliminated from the database. Some ionneutral interactions were added.

Comparison of Ablation Predictions for Carbonaceous Materials Using CEA and JANAF-Based Species Thermodynamics

NASA Technical Reports Server (NTRS)

Milos, Frank S.

2011-01-01

In most previous work at NASA Ames Research Center, ablation predictions for carbonaceous materials were obtained using a species thermodynamics database developed by Aerotherm Corporation. This database is derived mostly from the JANAF thermochemical tables. However, the CEA thermodynamics database, also used by NASA, is considered more up to date. In this work, the FIAT code was modified to use CEA-based curve fits for species thermodynamics, then analyses using both the JANAF and CEA thermodynamics were performed for carbon and carbon phenolic materials over a range of test conditions. The ablation predictions are comparable at lower heat fluxes where the dominant mechanism is carbon oxidation. However, the predictions begin to diverge in the sublimation regime, with the CEA model predicting lower recession. The disagreement is more significant for carbon phenolic than for carbon, and this difference is attributed to hydrocarbon species that may contribute to the ablation rate.

Thermodynamic properties for arsenic minerals and aqueous species

USGS Publications Warehouse

Nordstrom, D. Kirk; Majzlan, Juraj; Königsberger, Erich; Bowell, Robert J.; Alpers, Charles N.; Jamieson, Heather E.; Nordstrom, D. Kirk; Majzlan, Juraj

2014-01-01

Quantitative geochemical calculations are not possible without thermodynamic databases and considerable advances in the quantity and quality of these databases have been made since the early days of Lewis and Randall (1923), Latimer (1952), and Rossini et al. (1952). Oelkers et al. (2009) wrote, “The creation of thermodynamic databases may be one of the greatest advances in the field of geochemistry of the last century.” Thermodynamic data have been used for basic research needs and for a countless variety of applications in hazardous waste management and policy making (Zhu and Anderson 2002; Nordstrom and Archer 2003; Bethke 2008; Oelkers and Schott 2009). The challenge today is to evaluate thermodynamic data for internal consistency, to reach a better consensus of the most reliable properties, to determine the degree of certainty needed for geochemical modeling, and to agree on priorities for further measurements and evaluations.

Thermodynamic Description of the Quaternary Ag-Bi-Cu-Sn System

NASA Astrophysics Data System (ADS)

Gierlotka, Wojciech

2018-01-01

Lead-free soldering is an important part of electronic devices production. New lead-free solders that replace classical Sn-37Pb solder are still under development. Thermodynamic modeling makes the development process faster, cheaper and more environmentally friendly due to predictions of phases stabilities and phases transformations. In this work, the thermodynamic description of quaternary Ag-Bi-Cu-Sn system is presented. The thermodynamic assessment of promising lead-free quaternary solder was prepared using the Calphad approach. A good agreement between available experimental data and calculation was found.

Application of computational thermodynamics in the study of magnsium alloys and bulk metallic glasses

NASA Astrophysics Data System (ADS)

Cao, Hongbo

In this thesis, the application of the computational thermodynamics has been explored on two subjects, the study of magnesium alloys (Chapter 1-5) and bulk metallic glasses (BMGs) (Chapter 6-9). For the former case, a strategy of experiments coupled with the CALPHAD approach was employed to establish a thermodynamic description of the quaternary system Mg-Al-Ca-Sr focusing on the Mg-rich phase equilibria. Multicomponent Mg-rich alloys based on the MgAl-Ca-Sr system are one of the most promising candidates for the high temperature applications in the transportation industry. The Mg-Al-Ca-Sr quaternary consists of four ternaries and six binaries. Thermodynamic descriptions of all constituent binaries are available in the literature. Thermodynamic descriptions of the two key ternaries, Mg-Al-Sr and Mg-Al-Ca, were obtained by an efficient and reliable methodology, combining computational thermodynamics with key experiments. The obtained thermodynamic descriptions were validated by performing extensive comparisons between the calculations and experimental information. Thermodynamic descriptions of the other two ternaries, MgCa-Sr and Al-Ca-Sr, were obtained by extrapolation. For the later case, a computational thermodynamic strategy was formulated to obtain a minor but optimum amount of additional element into a base alloy to improve its glass forming ability (GFA). This was done through thermodynamically calculating the maximum liquidus depressions caused by various alloying addition (or replacement) schemes. The success of this approach has been examined in two multicomponent systems, Zr-based Zr-Cu-Ni-Al-Ti and Cu-rich Cu-Zr-Ti-Y. For both cases, experimental results showed conclusively that the GFA increases more than 100% from the base alloy to the one with minor but optimal elemental addition. Furthermore, a thermodynamic computational approach was employed to identify the compositions of Zr-Ti-Ni-Cu-Al alloys exhibiting low-lying liquidus surfaces, which tend to favor the BMG formation. Guided by these calculations, several series of new Zr-based alloys with excellent GFA were synthesized. The approach using the thermodynamically calculated liquidus temperatures was proved to be robust in locating BMGs and can be considered as a universal method to predict novel BMGs not only of scientific interest but also potential technological applications.

The Molybdenum titanium Phase Diagram Evaluated from Ab initio Calculations

DTIC Science & Technology

2016-10-07

thermodynamic properties of this binary system are not well known and two conflicting descriptions of the β-phase stability have been presented in the...computational thermodynamics CALPHAD approach [13] and the Thermo-Calc software [14]. These studies led to two conflicting descriptions of the stability of...energy calculations, with an energy cutoff separating core and valence states of -6 Ry. 2.2. Thermodynamic modeling The formation enthalpy of a

Intermolecular symmetry-adapted perturbation theory study of large organic complexes.

PubMed

Heßelmann, Andreas; Korona, Tatiana

2014-09-07

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies.

Thermodynamics of Radiation Modes

ERIC Educational Resources Information Center

Pina, Eduardo; de la Selva, Sara Maria Teresa

2010-01-01

We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…

Computational Thermochemistry of Jet Fuels and Rocket Propellants

NASA Technical Reports Server (NTRS)

Crawford, T. Daniel

2002-01-01

The design of new high-energy density molecules as candidates for jet and rocket fuels is an important goal of modern chemical thermodynamics. The NASA Glenn Research Center is home to a database of thermodynamic data for over 2000 compounds related to this goal, in the form of least-squares fits of heat capacities, enthalpies, and entropies as functions of temperature over the range of 300 - 6000 K. The chemical equilibrium with applications (CEA) program written and maintained by researchers at NASA Glenn over the last fifty years, makes use of this database for modeling the performance of potential rocket propellants. During its long history, the NASA Glenn database has been developed based on experimental results and data published in the scientific literature such as the standard JANAF tables. The recent development of efficient computational techniques based on quantum chemical methods provides an alternative source of information for expansion of such databases. For example, it is now possible to model dissociation or combustion reactions of small molecules to high accuracy using techniques such as coupled cluster theory or density functional theory. Unfortunately, the current applicability of reliable computational models is limited to relatively small molecules containing only around a dozen (non-hydrogen) atoms. We propose to extend the applicability of coupled cluster theory- often referred to as the 'gold standard' of quantum chemical methods- to molecules containing 30-50 non-hydrogen atoms. The centerpiece of this work is the concept of local correlation, in which the description of the electron interactions- known as electron correlation effects- are reduced to only their most important localized components. Such an advance has the potential to greatly expand the current reach of computational thermochemistry and thus to have a significant impact on the theoretical study of jet and rocket propellants.

ThermoBuild: Online Method Made Available for Accessing NASA Glenn Thermodynamic Data

NASA Technical Reports Server (NTRS)

McBride, Bonnie; Zehe, Michael J.

2004-01-01

The new Web site program "ThermoBuild" allows users to easily access and use the NASA Glenn Thermodynamic Database of over 2000 solid, liquid, and gaseous species. A convenient periodic table allows users to "build" the molecules of interest and designate the temperature range over which thermodynamic functions are to be displayed. ThermoBuild also allows users to build custom databases for use with NASA's Chemical Equilibrium with Applications (CEA) program or other programs that require the NASA format for thermodynamic properties. The NASA Glenn Research Center has long been a leader in the compilation and dissemination of up-to-date thermodynamic data, primarily for use with the NASA CEA program, but increasingly for use with other computer programs.

Thermodynamic Optimization of the Ag-Bi-Cu-Ni Quaternary System: Part I, Binary Subsystems

NASA Astrophysics Data System (ADS)

Wang, Jian; Cui, Senlin; Rao, Weifeng

2018-07-01

A comprehensive literature review and thermodynamic optimization of the phase diagrams and thermodynamic properties of the Ag-Bi, Ag-Cu, Ag-Ni, Bi-Cu, and Bi-Ni binary systems are presented. CALculation of PHAse Diagrams (CALPHAD)-type thermodynamic optimization was carried out to reproduce all available and reliable experimental phase equilibrium and thermodynamic data. The modified quasichemical model was used to model the liquid solution. The compound energy formalism was utilized to describe the Gibbs energies of all terminal solid solutions and intermetallic compounds. A self-consistent thermodynamic database for the Ag-Bi, Ag-Cu, Ag-Ni, Bi-Cu, and Bi-Ni binary subsystems of the Ag-Bi-Cu-Ni quaternary system was developed. This database can be used as a guide for research and development of lead-free solders.

Thermodynamic Optimization of the Ag-Bi-Cu-Ni Quaternary System: Part I, Binary Subsystems

NASA Astrophysics Data System (ADS)

Wang, Jian; Cui, Senlin; Rao, Weifeng

2018-05-01

A comprehensive literature review and thermodynamic optimization of the phase diagrams and thermodynamic properties of the Ag-Bi, Ag-Cu, Ag-Ni, Bi-Cu, and Bi-Ni binary systems are presented. CALculation of PHAse Diagrams (CALPHAD)-type thermodynamic optimization was carried out to reproduce all available and reliable experimental phase equilibrium and thermodynamic data. The modified quasichemical model was used to model the liquid solution. The compound energy formalism was utilized to describe the Gibbs energies of all terminal solid solutions and intermetallic compounds. A self-consistent thermodynamic database for the Ag-Bi, Ag-Cu, Ag-Ni, Bi-Cu, and Bi-Ni binary subsystems of the Ag-Bi-Cu-Ni quaternary system was developed. This database can be used as a guide for research and development of lead-free solders.

High-temperature experimental and thermodynamic modelling research on the pyrometallurgical processing of copper

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Shishin, Denis; Decterov, Sergei A.; Hayes, Peter C.; Jak, Evgueni

2017-01-01

Uncertainty in the metal price and competition between producers mean that the daily operation of a smelter needs to target high recovery of valuable elements at low operating cost. Options for the improvement of the plant operation can be examined and decision making can be informed based on accurate information from laboratory experimentation coupled with predictions using advanced thermodynamic models. Integrated high-temperature experimental and thermodynamic modelling research on phase equilibria and thermodynamics of copper-containing systems have been undertaken at the Pyrometallurgy Innovation Centre (PYROSEARCH). The experimental phase equilibria studies involve high-temperature equilibration, rapid quenching and direct measurement of phase compositions using electron probe X-ray microanalysis (EPMA). The thermodynamic modelling deals with the development of accurate thermodynamic database built through critical evaluation of experimental data, selection of solution models, and optimization of models parameters. The database covers the Al-Ca-Cu-Fe-Mg-O-S-Si chemical system. The gas, slag, matte, liquid and solid metal phases, spinel solid solution as well as numerous solid oxide and sulphide phases are included. The database works within the FactSage software environment. Examples of phase equilibria data and thermodynamic models of selected systems, as well as possible implementation of the research outcomes to selected copper making processes are presented.

Universalities of thermodynamic signatures in topological phases

PubMed Central

Kempkes, S. N.; Quelle, A.; Smith, C. Morais

2016-01-01

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter. PMID:27929041

Universalities of thermodynamic signatures in topological phases.

PubMed

Kempkes, S N; Quelle, A; Smith, C Morais

2016-12-08

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter.

eQuilibrator--the biochemical thermodynamics calculator.

PubMed

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

2012-01-01

The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like 'how much Gibbs energy is released by ATP hydrolysis at pH 5?' are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use.

eQuilibrator—the biochemical thermodynamics calculator

PubMed Central

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

2012-01-01

The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like ‘how much Gibbs energy is released by ATP hydrolysis at pH 5?’ are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use. PMID:22064852

Development of a critically evaluated thermodynamic database for the systems containing alkaline-earth oxides

NASA Astrophysics Data System (ADS)

Shukla, Adarsh

In a thermodynamic system which contains several elements, the phase relationships among the components are usually very complex. Especially, systems containing oxides are generally very difficult to investigate owing to the very high experimental temperatures and corrosive action of slags. Due to such difficulties, large inconsistencies are often observed among the available experimental data. In order to investigate and understand the complex phase relationships effectively, it is very useful to develop thermodynamic databases containing optimized model parameters giving the thermodynamic properties of all phases as functions of temperature and composition. In a thermodynamic optimization, adjustable model parameters are calculated using, simultaneously, all available thermodynamic and phase-equilibrium data in order to obtain one set of model equations as functions of temperature and composition. Thermodynamic data, such as activities, can aid in the evaluation of the phase diagrams, and information on phase equilibria can be used to deduce thermodynamic properties. Thus, it is frequently possible to resolve discrepancies in the available data. From the model equations, all the thermodynamic properties and phase diagrams can be back-calculated, and interpolations and extrapolations can be made in a thermodynamically correct manner. The data are thereby rendered self-consistent and consistent with thermodynamic principles, and the available data are distilled into a small set of model parameters, ideal for computer storage. As part of a broader research project at the Centre de Recherche en Calcul Thermochimique (CRCT), Ecole Polytechnique to develop a thermodynamic database for multicomponent oxide systems, this thesis deals with the addition of components SrO and BaO to the existing multicomponent database of the SiO2-B2O3-Al2O 3-CaO-MgO system. Over the years, in collaboration with many industrial companies, a thermodynamic database for the SiO2-B2O 3-Al2O3-CaO-MgO system has been built quite satisfactorily. The aim of the present work was to improve the applicability of this five component database by adding SrO and BaO to it. The databases prepared in this work will be of special importance to the glass and steel industries. In the SiO2-B2O3-Al2O 3-CaO-MgO-BaO-SrO system there are 11 binary systems and 25 ternary systems which contain either BaO or SrO or both. For most of these binary systems, and for none of these ternary systems, is there a previous thermodynamic optimization available in the literature. In this thesis, thermodynamic evaluation and optimization for the 11 binary, 17 ternary and 5 quaternary BaO- and SrO- containing systems in the SiO2-B2O3-Al 2O3-CaO-MgO-BaO-SrO system is presented. All these thermodynamic optimizations were performed based on the experimental data available in the literature, except for the SrO-B2O3-SiO2 system. This latter system was optimized on the basis of a few experimental data points generated in the present work together with the data from the literature. In the present work, all the calculations were performed using the FactSage™ thermochemical software. The Modified Quasichemical Model (MQM), which is capable of taking short-range ordering into account, was used for the liquid phase. All the binary systems were critically evaluated and optimized using available phase equilibrium and thermodynamic data. The model parameters obtained as a result of this simultaneous optimization were used to represent the Gibbs energies of all phases as functions of temperature and composition. Optimized binary model parameters were used to estimate the thermodynamic properties of phases in the ternary systems. Proper “geometric” models were used for these estimations. Ternary phase diagram were calculated and compared with available experimental data. Wherever required, ternary interaction parameters were also added. The first part of this thesis comprises a general literature review on the subject of thermodynamic modeling and experimental techniques for phase diagram determination. The next chapters include the literature review and the thermodynamic optimizations of the various systems. The last part of the thesis is the presentation of experiments performed in the present work, by quenching and EPMA, in the SrO-B2O3-SiO2 system. The experiments were designed to generate the maximum amount of information with the minimum number of experiments using the thermodynamic optimization, based only on the data available in the literature, as a guide. These newly-obtained data improved the (preceding) thermodynamic optimization, based on the experimental data in the literature, of this ternary system.

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale.

PubMed

McCarty, J; Clark, A J; Copperman, J; Guenza, M G

2014-05-28

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, dHS, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

Functional thermo-dynamics: a generalization of dynamic density functional theory to non-isothermal situations.

PubMed

Anero, Jesús G; Español, Pep; Tarazona, Pedro

2013-07-21

We present a generalization of Density Functional Theory (DFT) to non-equilibrium non-isothermal situations. By using the original approach set forth by Gibbs in his consideration of Macroscopic Thermodynamics (MT), we consider a Functional Thermo-Dynamics (FTD) description based on the density field and the energy density field. A crucial ingredient of the theory is an entropy functional, which is a concave functional. Therefore, there is a one to one connection between the density and energy fields with the conjugate thermodynamic fields. The connection between the three levels of description (MT, DFT, FTD) is clarified through a bridge theorem that relates the entropy of different levels of description and that constitutes a generalization of Mermin's theorem to arbitrary levels of description whose relevant variables are connected linearly. Although the FTD level of description does not provide any new information about averages and correlations at equilibrium, it is a crucial ingredient for the dynamics in non-equilibrium states. We obtain with the technique of projection operators the set of dynamic equations that describe the evolution of the density and energy density fields from an initial non-equilibrium state towards equilibrium. These equations generalize time dependent density functional theory to non-isothermal situations. We also present an explicit model for the entropy functional for hard spheres.

How Do Students Make Sense of Science?

ERIC Educational Resources Information Center

Linn, Marcia C.; Songer, Nancy Butler

1993-01-01

Eighth graders' ideas about thermodynamics, and their understanding of thermodynamics principles, were assessed before and after they attended a one-semester course on thermodynamics. Results characterized students' views concerning scientific explanations of phenomena, parsimonious versus descriptive explanations, the application of science…

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

NASA Astrophysics Data System (ADS)

Perron, A.; Turchi, P. E. A.; Landa, A.; Oudot, B.; Ravat, B.; Delaunay, F.

2016-12-01

A newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U is presented. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. The previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) is also included in the database and is briefly described in the present work. Finally, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

DOE PAGES

Perron, A.; Turchi, P. E. A.; Landa, A.; ...

2016-12-01

We present a newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. We includedmore » the previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) in the database and is briefly described in the present work. In conclusion, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.« less

Geometry and symmetry in non-equilibrium thermodynamic systems

NASA Astrophysics Data System (ADS)

Sonnino, Giorgio

2017-06-01

The ultimate aim of this series of works is to establish the closure equations, valid for thermodynamic systems out from the Onsager region, and to describe the geometry and symmetry in thermodynamic systems far from equilibrium. Geometry of a non-equilibrium thermodynamic system is constructed by taking into account the second law of thermodynamics and by imposing the validity of the Glansdorff-Prigogine Universal Criterion of Evolution. These two constraints allow introducing the metrics and the affine connection of the Space of the Thermodynamic Forces, respectively. The Lie group associated to the nonlinear Thermodynamic Coordinate Transformations (TCT) leaving invariant both the entropy production σ and the Glansdorff-Prigogine dissipative quantity P, is also described. The invariance under TCT leads to the formulation of the Thermodynamic Covariance Principle (TCP): The nonlinear closure equations, i.e. the flux-force relations, must be covariant under TCT. In other terms, the fundamental laws of thermodynamics should be manifestly covariant under transformations between the admissible thermodynamic forces (i.e. under TCT). The symmetry properties of a physical system are intimately related to the conservation laws characterizing the thermodynamic system. Noether's theorem gives a precise description of this relation. The macroscopic theory for closure relations, based on this geometrical description and subject to the TCP, is referred to as the Thermodynamic Field Theory (TFT). This theory ensures the validity of the fundamental theorems for systems far from equilibrium.

Biofuel Database

National Institute of Standards and Technology Data Gateway

Biofuel Database (Web, free access)   This database brings together structural, biological, and thermodynamic data for enzymes that are either in current use or are being considered for use in the production of biofuels.

On the Future of Thermochemical Databases, the Development of Solution Models and the Practical Use of Computational Thermodynamics in Volcanology, Geochemistry and Petrology: Can Innovations of Modern Data Science Democratize an Oligarchy?

NASA Astrophysics Data System (ADS)

Ghiorso, M. S.

2014-12-01

Computational thermodynamics (CT) has now become an essential tool of petrologic and geochemical research. CT is the basis for the construction of phase diagrams, the application of geothermometers and geobarometers, the equilibrium speciation of solutions, the construction of pseudosections, calculations of mass transfer between minerals, melts and fluids, and, it provides a means of estimating materials properties for the evaluation of constitutive relations in fluid dynamical simulations. The practical application of CT to Earth science problems requires data. Data on the thermochemical properties and the equation of state of relevant materials, and data on the relative stability and partitioning of chemical elements between phases as a function of temperature and pressure. These data must be evaluated and synthesized into a self consistent collection of theoretical models and model parameters that is colloquially known as a thermodynamic database. Quantitative outcomes derived from CT reply on the existence, maintenance and integrity of thermodynamic databases. Unfortunately, the community is reliant on too few such databases, developed by a small number of research groups, and mostly under circumstances where refinement and updates to the database lag behind or are unresponsive to need. Given the increasing level of reliance on CT calculations, what is required is a paradigm shift in the way thermodynamic databases are developed, maintained and disseminated. They must become community resources, with flexible and assessable software interfaces that permit easy modification, while at the same time maintaining theoretical integrity and fidelity to the underlying experimental observations. Advances in computational and data science give us the tools and resources to address this problem, allowing CT results to be obtained at the speed of thought, and permitting geochemical and petrological intuition to play a key role in model development and calibration.

Thermodynamic database for the Co-Pr system.

PubMed

Zhou, S H; Kramer, M J; Meng, F Q; McCallum, R W; Ott, R T

2016-03-01

In this article, we describe data on (1) compositions for both as-cast and heat treated specimens were summarized in Table 1; (2) the determined enthalpy of mixing of liquid phase is listed in Table 2; (3) thermodynamic database of the Co-Pr system in TDB format for the research articled entitle Chemical partitioning for the Co-Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase W.

Thermodynamic database for the Co-Pr system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, S. H.; Kramer, M. J.; Meng, F. Q.

2016-01-21

In this article, we describe data on (1) compositions for both as-cast and heat treated specimens were summarized in Table 1; (2) the determined enthalpy of mixing of liquid phase is listed in Table 2; (3) thermodynamic database of the Co-Pr system in TDB format for the research articled entitle Chemical partitioning for the Co-Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase W.

Thermodynamic database for the Co-Pr system

DOE PAGES

Zhou, S. H.; Kramer, M. J.; Meng, F. Q.; ...

2016-03-01

In this article, we describe data on (1) compositions for both as-cast and heat treated specimens were summarized in Table 1; (2) the determined enthalpy of mixing of liquid phase is listed in Table 2; (3) thermodynamic database of the Co-Pr system in TDB format for the research articled entitled ''Chemical partitioning for the Co-Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase W.''

Ablation Predictions for Carbonaceous Materials Using Two Databases for Species Thermodynamics

NASA Technical Reports Server (NTRS)

Milos, F. S.; Chen, Y.-K.

2013-01-01

During previous work at NASA Ames Research Center, most ablation predictions were obtained using a species thermodynamics database derived primarily from the JANAF thermochemical tables. However, the chemical equilibrium with applications thermodynamics database, also used by NASA, is considered more up to date. In this work, ablation analyses were performed for carbon and carbon phenolic materials using both sets of species thermodynamics. The ablation predictions are comparable at low and moderate heat fluxes, where the dominant mechanism is carbon oxidation. For high heat fluxes where sublimation is important, the predictions differ, with the chemical equilibrium with applications model predicting a lower ablation rate. The disagreement is greater for carbon phenolic than for carbon, and this difference is attributed to hydrocarbon species that may contribute to the ablation rate. Sample calculations for representative Orion and Stardust environments show significant differences only in the sublimation regime. For Stardust, if the calculations include a nominal environmental uncertainty for aeroheating, then the chemical equilibrium with applications model predicts a range of recession that is consistent with measurements for both heatshield cores.

Phases, phase equilibria, and phase rules in low-dimensional systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frolov, T., E-mail: timfrol@berkeley.edu; Mishin, Y., E-mail: ymishin@gmu.edu

2015-07-28

We present a unified approach to thermodynamic description of one, two, and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any dimensionality. Within this approach, the same thermodynamic formalism can be applied for the description of phase transformations in bulk systems, interfaces, and line defects separating interface phases. For both lines and interfaces, we rigorously derive an adsorption equation, the phase coexistence equations, and other thermodynamic relations expressed in terms of generalized line and interface excess quantities. As a generalization of the Gibbs phasemore » rule for bulk phases, we derive phase rules for lines and interfaces and predict the maximum number of phases than may coexist in systems of the respective dimensionality.« less

ThermoFit: A Set of Software Tools, Protocols and Schema for the Organization of Thermodynamic Data and for the Development, Maintenance, and Distribution of Internally Consistent Thermodynamic Data/Model Collections

NASA Astrophysics Data System (ADS)

Ghiorso, M. S.

2013-12-01

Internally consistent thermodynamic databases are critical resources that facilitate the calculation of heterogeneous phase equilibria and thereby support geochemical, petrological, and geodynamical modeling. These 'databases' are actually derived data/model systems that depend on a diverse suite of physical property measurements, calorimetric data, and experimental phase equilibrium brackets. In addition, such databases are calibrated with the adoption of various models for extrapolation of heat capacities and volumetric equations of state to elevated temperature and pressure conditions. Finally, these databases require specification of thermochemical models for the mixing properties of solid, liquid, and fluid solutions, which are often rooted in physical theory and, in turn, depend on additional experimental observations. The process of 'calibrating' a thermochemical database involves considerable effort and an extensive computational infrastructure. Because of these complexities, the community tends to rely on a small number of thermochemical databases, generated by a few researchers; these databases often have limited longevity and are universally difficult to maintain. ThermoFit is a software framework and user interface whose aim is to provide a modeling environment that facilitates creation, maintenance and distribution of thermodynamic data/model collections. Underlying ThermoFit are data archives of fundamental physical property, calorimetric, crystallographic, and phase equilibrium constraints that provide the essential experimental information from which thermodynamic databases are traditionally calibrated. ThermoFit standardizes schema for accessing these data archives and provides web services for data mining these collections. Beyond simple data management and interoperability, ThermoFit provides a collection of visualization and software modeling tools that streamline the model/database generation process. Most notably, ThermoFit facilitates the rapid visualization of predicted model outcomes and permits the user to modify these outcomes using tactile- or mouse-based GUI interaction, permitting real-time updates that reflect users choices, preferences, and priorities involving derived model results. This ability permits some resolution of the problem of correlated model parameters in the common situation where thermodynamic models must be calibrated from inadequate data resources. The ability also allows modeling constraints to be imposed using natural data and observations (i.e. petrologic or geochemical intuition). Once formulated, ThermoFit facilitates deployment of data/model collections by automated creation of web services. Users consume these services via web-, excel-, or desktop-clients. ThermoFit is currently under active development and not yet generally available; a limited capability prototype system has been coded for Macintosh computers and utilized to construct thermochemical models for H2O-CO2 mixed fluid saturation in silicate liquids. The longer term goal is to release ThermoFit as a web portal application client with server-based cloud computations supporting the modeling environment.

bpRNA: large-scale automated annotation and analysis of RNA secondary structure.

PubMed

Danaee, Padideh; Rouches, Mason; Wiley, Michelle; Deng, Dezhong; Huang, Liang; Hendrix, David

2018-05-09

While RNA secondary structure prediction from sequence data has made remarkable progress, there is a need for improved strategies for annotating the features of RNA secondary structures. Here, we present bpRNA, a novel annotation tool capable of parsing RNA structures, including complex pseudoknot-containing RNAs, to yield an objective, precise, compact, unambiguous, easily-interpretable description of all loops, stems, and pseudoknots, along with the positions, sequence, and flanking base pairs of each such structural feature. We also introduce several new informative representations of RNA structure types to improve structure visualization and interpretation. We have further used bpRNA to generate a web-accessible meta-database, 'bpRNA-1m', of over 100 000 single-molecule, known secondary structures; this is both more fully and accurately annotated and over 20-times larger than existing databases. We use a subset of the database with highly similar (≥90% identical) sequences filtered out to report on statistical trends in sequence, flanking base pairs, and length. Both the bpRNA method and the bpRNA-1m database will be valuable resources both for specific analysis of individual RNA molecules and large-scale analyses such as are useful for updating RNA energy parameters for computational thermodynamic predictions, improving machine learning models for structure prediction, and for benchmarking structure-prediction algorithms.

First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system.

PubMed

Liu, Xuan L; Gheno, Thomas; Lindahl, Bonnie B; Lindwall, Greta; Gleeson, Brian; Liu, Zi-Kui

2015-01-01

The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

Role of Interfacial Water Molecules in Proline-rich Ligand Recognition by the Src Homology 3 Domain of Abl*

PubMed Central

Palencia, Andres; Camara-Artigas, Ana; Pisabarro, M. Teresa; Martinez, Jose C.; Luque, Irene

2010-01-01

The interaction of Abl-Src homology 3 domain (SH3) with the high affinity peptide p41 is the most notable example of the inconsistency existing between the currently accepted description of SH3 complexes and their binding thermodynamic signature. We had previously hypothesized that the presence of interfacial water molecules is partially responsible for this thermodynamic behavior. We present here a thermodynamic, structural, and molecular dynamics simulation study of the interaction of p41 with Abl-SH3 and a set of mutants designed to alter the water-mediated interaction network. Our results provide a detailed description of the dynamic properties of the interfacial water molecules and a molecular interpretation of the thermodynamic effects elicited by the mutations in terms of the modulation of the water-mediated hydrogen bond network. In the light of these results, a new dual binding mechanism is proposed that provides a better description of proline-rich ligand recognition by Abl-SH3 and that has important implications for rational design. PMID:19906645

Role of interfacial water molecules in proline-rich ligand recognition by the Src homology 3 domain of Abl.

PubMed

Palencia, Andres; Camara-Artigas, Ana; Pisabarro, M Teresa; Martinez, Jose C; Luque, Irene

2010-01-22

The interaction of Abl-Src homology 3 domain (SH3) with the high affinity peptide p41 is the most notable example of the inconsistency existing between the currently accepted description of SH3 complexes and their binding thermodynamic signature. We had previously hypothesized that the presence of interfacial water molecules is partially responsible for this thermodynamic behavior. We present here a thermodynamic, structural, and molecular dynamics simulation study of the interaction of p41 with Abl-SH3 and a set of mutants designed to alter the water-mediated interaction network. Our results provide a detailed description of the dynamic properties of the interfacial water molecules and a molecular interpretation of the thermodynamic effects elicited by the mutations in terms of the modulation of the water-mediated hydrogen bond network. In the light of these results, a new dual binding mechanism is proposed that provides a better description of proline-rich ligand recognition by Abl-SH3 and that has important implications for rational design.

The thermodynamic scale of inorganic crystalline metastability

PubMed Central

Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping; Hautier, Geoffroy; Jain, Anubhav; Richards, William D.; Gamst, Anthony C.; Persson, Kristin A.; Ceder, Gerbrand

2016-01-01

The space of metastable materials offers promising new design opportunities for next-generation technological materials, such as complex oxides, semiconductors, pharmaceuticals, steels, and beyond. Although metastable phases are ubiquitous in both nature and technology, only a heuristic understanding of their underlying thermodynamics exists. We report a large-scale data-mining study of the Materials Project, a high-throughput database of density functional theory–calculated energetics of Inorganic Crystal Structure Database structures, to explicitly quantify the thermodynamic scale of metastability for 29,902 observed inorganic crystalline phases. We reveal the influence of chemistry and composition on the accessible thermodynamic range of crystalline metastability for polymorphic and phase-separating compounds, yielding new physical insights that can guide the design of novel metastable materials. We further assert that not all low-energy metastable compounds can necessarily be synthesized, and propose a principle of ‘remnant metastability’—that observable metastable crystalline phases are generally remnants of thermodynamic conditions where they were once the lowest free-energy phase. PMID:28138514

Stochastic thermodynamics across scales: Emergent inter-attractoral discrete Markov jump process and its underlying continuous diffusion

NASA Astrophysics Data System (ADS)

Santillán, Moisés; Qian, Hong

2013-01-01

We investigate the internal consistency of a recently developed mathematical thermodynamic structure across scales, between a continuous stochastic nonlinear dynamical system, i.e., a diffusion process with Langevin and Fokker-Planck equations, and its emergent discrete, inter-attractoral Markov jump process. We analyze how the system’s thermodynamic state functions, e.g. free energy F, entropy S, entropy production ep, free energy dissipation Ḟ, etc., are related when the continuous system is described with coarse-grained discrete variables. It is shown that the thermodynamics derived from the underlying, detailed continuous dynamics gives rise to exactly the free-energy representation of Gibbs and Helmholtz. That is, the system’s thermodynamic structure is the same as if one only takes a middle road and starts with the natural discrete description, with the corresponding transition rates empirically determined. By natural we mean in the thermodynamic limit of a large system, with an inherent separation of time scales between inter- and intra-attractoral dynamics. This result generalizes a fundamental idea from chemistry, and the theory of Kramers, by incorporating thermodynamics: while a mechanical description of a molecule is in terms of continuous bond lengths and angles, chemical reactions are phenomenologically described by a discrete representation, in terms of exponential rate laws and a stochastic thermodynamics.

Technical Work Plan for: Thermodynamic Database for Chemical Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

C.F. Jovecolon

The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parametermore » values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species.« less

The Effect of Impurities on the Processing of Aluminum Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zi-Kui Liu; Shengjun Zhang; Qingyou Han

2007-04-23

For this Aluminum Industry of the Future (IOF) project, the effect of impurities on the processing of aluminum alloys was systematically investigated. The work was carried out as a collaborative effort between the Pennsylvania State University and Oak Ridge National Laboratory. Industrial support was provided by ALCOA and ThermoCalc, Inc. The achievements described below were made. A method that combines first-principles calculation and calculation of phase diagrams (CALPHAD) was used to develop the multicomponent database Al-Ca-K-Li-Mg-Na. This method was extensively used in this project for the development of a thermodynamic database. The first-principles approach provided some thermodynamic property data thatmore » are not available in the open literature. These calculated results were used in the thermodynamic modeling as experimental data. Some of the thermodynamic property data are difficult, if not impossible, to measure. The method developed and used in this project allows the estimation of these data for thermodynamic database development. The multicomponent database Al-Ca-K-Li-Mg-Na was developed. Elements such as Ca, Li, Na, and K are impurities that strongly affect the formability and corrosion behavior of aluminum alloys. However, these impurity elements are not included in the commercial aluminum alloy database. The process of thermodynamic modeling began from Al-Na, Ca-Li, Li-Na, K-Na, and Li-K sub-binary systems. Then ternary and higher systems were extrapolated because of the lack of experimental information. Databases for five binary alloy systems and two ternary systems were developed. Along with other existing binary and ternary databases, the full database of the multicomponent Al-Ca-K-Li-Mg-Na system was completed in this project. The methodology in integrating with commercial or other aluminum alloy databases can be developed. The mechanism of sodium-induced high-temperature embrittlement (HTE) of Al-Mg is now understood. Using the thermodynamic database developed in this project, thermodynamic simulations were carried out to investigate the effect of sodium on the HTE of Al-Mg alloys. The simulation results indicated that the liquid miscibility gap resulting from the dissolved sodium in the molten material plays an important role in HTE. A liquid phase forms from the solid face-centered cubic (fcc) phase (most likely at grain boundaries) during cooling, resulting in the occurrence of HTE. Comparison of the thermodynamic simulation results with experimental measurements on the high-temperature ductility of an Al-5Mg-Na alloy shows that HTE occurs in the temperature range at which the liquid phase exists. Based on this fundamental understanding of the HTE mechanism during processing of aluminum alloy, an HTE sensitive zone and a hot-rolling safe zone of the Al-Mg-Na alloys are defined as functions of processing temperature and alloy composition. The tendency of HTE was evaluated based on thermodynamic simulations of the fraction of the intergranular sodium-rich liquid phase. Methods of avoiding HTE during rolling/extrusion of Al-Mg-based alloys were suggested. Energy and environmental benefits from the results of this project could occur through a number of avenues: (1) energy benefits accruing from reduced rejection rates of the aluminum sheet and bar, (2) reduced dross formation during the remelting of the aluminum rejects, and (3) reduced CO2 emission related to the energy savings. The sheet and extruded bar quantities produced in the United States during 2000 were 10,822 and 4,546 million pounds, respectively. It is assumed that 50% of the sheet and 10% of the bar will be affected by implementing the results of this project. With the current process, the rejection rate of sheet and bar is estimated at 5%. Assuming that at least half of the 5% rejection of sheet and bar will be eliminated by using the results of this project and that 4% of the aluminum will be lost through dross (Al2O3) during remelting of the rejects, the full-scale industrial implementation of the project results would lead to energy savings in excess of 6.2 trillion Btu/year and cost savings of $42.7 million by 2020.« less

High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

NASA Astrophysics Data System (ADS)

Otis, Richard A.; Liu, Zi-Kui

2017-05-01

One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

The 2006 Cape Canaveral Air Force Station Range Reference Atmosphere Model Validation Study and Sensitivity Analysis to the National Aeronautics and Space Administration's Space Shuttle

NASA Technical Reports Server (NTRS)

Decker, Ryan; Burns, Lee; Merry, Carl; Harrington, Brian

2008-01-01

NASA's Space Shuttle utilizes atmospheric thermodynamic properties to evaluate structural dynamics and vehicle flight performance impacts by the atmosphere during ascent. Statistical characteristics of atmospheric thermodynamic properties at Kennedy Space Center (KSC) used in Space. Shuttle Vehicle assessments are contained in the Cape Canaveral Air Force Station (CCAFS) Range Reference Atmosphere (RRA) Database. Database contains tabulations for monthly and annual means (mu), standard deviations (sigma) and skewness of wind and thermodynamic variables. Wind, Thermodynamic, Humidity and Hydrostatic parameters 1 km resolution interval from 0-30 km 2 km resolution interval 30-70 km Multiple revisions of the CCAFS RRA database have been developed since initial RRA published in 1963. 1971, 1983, 2006 Space Shuttle program utilized 1983 version for use in deriving "hot" and "cold" atmospheres, atmospheric density dispersions for use in vehicle certification analyses and selection of atmospheric thermodynamic profiles for use in vehicle ascent design and certification analyses. During STS-114 launch preparations in July 2005 atmospheric density observations between 50-80 kft exceeded density limits used for aerodynamic ascent heating constraints in vehicle certification analyses. Mission specific analyses were conducted and concluded that the density bias resulted in small changes to heating rates and integrated heat loading on the vehicle. In 2001, the Air Force Combat Climatology Center began developing an updated RRA for CCAFS.

DBCreate: A SUPCRT92-based program for producing EQ3/6, TOUGHREACT, and GWB thermodynamic databases at user-defined T and P

NASA Astrophysics Data System (ADS)

Kong, Xiang-Zhao; Tutolo, Benjamin M.; Saar, Martin O.

2013-02-01

SUPCRT92 is a widely used software package for calculating the standard thermodynamic properties of minerals, gases, aqueous species, and reactions. However, it is labor-intensive and error-prone to use it directly to produce databases for geochemical modeling programs such as EQ3/6, the Geochemist's Workbench, and TOUGHREACT. DBCreate is a SUPCRT92-based software program written in FORTRAN90/95 and was developed in order to produce the required databases for these programs in a rapid and convenient way. This paper describes the overall structure of the program and provides detailed usage instructions.

Recovery Act: An Integrated Experimental and Numerical Study: Developing a Reaction Transport Model that Couples Chemical Reactions of Mineral Dissolution/Precipitation with Spatial and Temporal Flow Variations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saar, Martin O.; Seyfried, Jr., William E.; Longmire, Ellen K.

2016-06-24

A total of 12 publications and 23 abstracts were produced as a result of this study. In particular, the compilation of a thermodynamic database utilizing consistent, current thermodynamic data is a major step toward accurately modeling multi-phase fluid interactions with solids. Existing databases designed for aqueous fluids did not mesh well with existing solid phase databases. Addition of a second liquid phase (CO2) magnifies the inconsistencies between aqueous and solid thermodynamic databases. Overall, the combination of high temperature and pressure lab studies (task 1), using a purpose built apparatus, and solid characterization (task 2), using XRCT and more developed technologies,more » allowed observation of dissolution and precipitation processes under CO2 reservoir conditions. These observations were combined with results from PIV experiments on multi-phase fluids (task 3) in typical flow path geometries. The results of the tasks 1, 2, and 3 were compiled and integrated into numerical models utilizing Lattice-Boltzmann simulations (task 4) to realistically model the physical processes and were ultimately folded into TOUGH2 code for reservoir scale modeling (task 5). Compilation of the thermodynamic database assisted comparisons to PIV experiments (Task 3) and greatly improved Lattice Boltzmann (Task 4) and TOUGH2 simulations (Task 5). PIV (Task 3) and experimental apparatus (Task 1) have identified problem areas in TOUGHREACT code. Additional lab experiments and coding work has been integrated into an improved numerical modeling code.« less

The role of thermodynamics in biochemical engineering

NASA Astrophysics Data System (ADS)

von Stockar, Urs

2013-09-01

This article is an adapted version of the introductory chapter of a book whose publication is imminent. It bears the title "Biothermodynamics - The role of thermodynamics in biochemical engineering." The aim of the paper is to give a very short overview of the state of biothermodynamics in an engineering context as reflected in this book. Seen from this perspective, biothermodynamics may be subdivided according to the scale used to formalize the description of the biological system into three large areas: (i) biomolecular thermodynamics (most fundamental scale), (ii) thermodynamics of metabolism (intermediary scale), and (iii) whole-cell thermodynamics ("black-box" description of living entities). In each of these subareas, the main available theoretical approaches and the current and the potential applications are discussed. Biomolecular thermodynamics (i) is especially well developed and is obviously highly pertinent for the development of downstream processing. Its use ought to be encouraged as much as possible. The subarea of thermodynamics of live cells (iii), although scarcely applied in practice, is also expected to enhance bioprocess research and development, particularly in predicting culture performances, for understanding the driving forces for cellular growth, and in developing, monitoring, and controlling cellular cultures. Finally, there is no question that thermodynamic analysis of cellular metabolism (ii) is a promising tool for systems biology and for many other applications, but quite a large research effort is still needed before it may be put to practical use.

Thermodynamics of Biological Processes

PubMed Central

Garcia, Hernan G.; Kondev, Jane; Orme, Nigel; Theriot, Julie A.; Phillips, Rob

2012-01-01

There is a long and rich tradition of using ideas from both equilibrium thermodynamics and its microscopic partner theory of equilibrium statistical mechanics. In this chapter, we provide some background on the origins of the seemingly unreasonable effectiveness of ideas from both thermodynamics and statistical mechanics in biology. After making a description of these foundational issues, we turn to a series of case studies primarily focused on binding that are intended to illustrate the broad biological reach of equilibrium thinking in biology. These case studies include ligand-gated ion channels, thermodynamic models of transcription, and recent applications to the problem of bacterial chemotaxis. As part of the description of these case studies, we explore a number of different uses of the famed Monod–Wyman–Changeux (MWC) model as a generic tool for providing a mathematical characterization of two-state systems. These case studies should provide a template for tailoring equilibrium ideas to other problems of biological interest. PMID:21333788

PROXiMATE: a database of mutant protein-protein complex thermodynamics and kinetics.

PubMed

Jemimah, Sherlyn; Yugandhar, K; Michael Gromiha, M

2017-09-01

We have developed PROXiMATE, a database of thermodynamic data for more than 6000 missense mutations in 174 heterodimeric protein-protein complexes, supplemented with interaction network data from STRING database, solvent accessibility, sequence, structural and functional information, experimental conditions and literature information. Additional features include complex structure visualization, search and display options, download options and a provision for users to upload their data. The database is freely available at http://www.iitm.ac.in/bioinfo/PROXiMATE/ . The website is implemented in Python, and supports recent versions of major browsers such as IE10, Firefox, Chrome and Opera. gromiha@iitm.ac.in. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Thermodynamic properties of the Group 1A elements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alcock, C.B.; Itkin, V.P.; Chase, M.W.

1994-05-01

This review describes thermodynamic properties of condensed phases of the alkali metals, excluding francium for which the amount of information is too limited. The properties considered are: heat capacities from 0 to 1600 K, temperatures and enthalpies of fusion and martensitic transformation in Li and Na; discussion of the Debye temperature and electronic heat capacity coefficient at absolute zero temperature is also included. The paper is the second part of a series. Similar to previous assessment of the IIA group [93ALC/CHA], this paper considers original studies, especially with respect to factors which influence the accuracy and reliability of results. Recommendationsmore » derived from such analyses are compared with most advanced previous reviews made at the Institute for High Temperatures (Moscow) [70SHP/YAK], [82GUR] and the National Institute of Standards and Technology (Washington) [85JAN]. The properties of individual elements of the group are compared and suggestions are made for experimental studies which should improve poorly measured quantities. The review is supplemented by an IBM PC database which contains references, assessed data, brief description of studies and has facilities for fitting and plotting of data and for adding new information.« less

Thermodynamic database for proteins: features and applications.

PubMed

Gromiha, M Michael; Sarai, Akinori

2010-01-01

We have developed a thermodynamic database for proteins and mutants, ProTherm, which is a collection of a large number of thermodynamic data on protein stability along with the sequence and structure information, experimental methods and conditions, and literature information. This is a valuable resource for understanding/predicting the stability of proteins, and it can be accessible at http://www.gibk26.bse.kyutech.ac.jp/jouhou/Protherm/protherm.html . ProTherm has several features including various search, display, and sorting options and visualization tools. We have analyzed the data in ProTherm to examine the relationship among thermodynamics, structure, and function of proteins. We describe the progress on the development of methods for understanding/predicting protein stability, such as (i) relationship between the stability of protein mutants and amino acid properties, (ii) average assignment method, (iii) empirical energy functions, (iv) torsion, distance, and contact potentials, and (v) machine learning techniques. The list of online resources for predicting protein stability has also been provided.

Description of Adsorption in Liquid Chromatography under Nonideal Conditions.

PubMed

Ortner, Franziska; Ruppli, Chantal; Mazzotti, Marco

2018-05-15

A thermodynamically consistent description of binary adsorption in reversed-phase chromatography is presented, accounting for thermodynamic nonidealities in the liquid and adsorbed phases. The investigated system involves the adsorbent Zorbax 300SB-C18, as well as phenetole and 4- tert-butylphenol as solutes and methanol and water as inert components forming the eluent. The description is based on adsorption isotherms, which are a function of the liquid-phase activities, to account for nonidealities in the liquid phase. Liquid-phase activities are calculated with a UNIQUAC model established in this work, based on experimental phase equilibrium data. The binary interaction in the adsorbed phase is described by the adsorbed solution theory, assuming an ideal (ideal adsorbed solution theory) or real (real adsorbed solution theory) adsorbed phase. Implementation of the established adsorption model in a chromatographic code achieves a quantitative description of experimental elution profiles, with feed compositions exploiting the entire miscible region, and involving a broad range of different eluent compositions (methanol/water). The quantitative agreement of the model and experimental data serves as a confirmation of the underlying physical (thermodynamic) concepts and of their applicability to a broad range of operating conditions.

Critical Evaluations and Thermodynamic Optimizations of the MnO-Mn2O3-SiO2 and FeO-Fe2O3-MnO-Mn2O3-SiO2 Systems

NASA Astrophysics Data System (ADS)

Kang, Youn-Bae; Jung, In-Ho

2017-06-01

A critical evaluation and thermodynamic modeling for thermodynamic properties of all oxide phases and phase diagrams in the Fe-Mn-Si-O system (MnO-Mn2O3-SiO2 and FeO-Fe2O3-MnO-Mn2O3-SiO2 systems) are presented. Optimized Gibbs energy parameters for the thermodynamic models of the oxide phases were obtained which reproduce all available and reliable experimental data within error limits from 298 K (25°C) to above the liquidus temperatures at all compositions covering from known oxide phases, and oxygen partial pressure from metal saturation to 0.21 bar. The optimized thermodynamic properties and phase diagrams are believed to be the best estimates presently available. Slag (molten oxide) was modeled using the modified quasichemical model in the pair approximation. Olivine (Fe2SiO4-Mn2SiO4) was modeled using two-sublattice model in the framework of the compound energy formalism (CEF), while rhodonite (MnSiO3-FeSiO3) and braunite (Mn7SiO_{12} with excess Mn2O3) were modeled as simple Henrian solutions. It is shown that the already developed models and databases of two spinel phases (cubic- and tetragonal-(Fe, Mn)3O4) using CEF [Kang and Jung, J. Phys. Chem. Solids (2016), vol. 98, pp. 237-246] can successfully be integrated into a larger thermodynamic database to be used in practically important higher order system such as silicate. The database of the model parameters can be used along with a software for Gibbs energy minimization in order to calculate any type of phase diagram section and thermodynamic properties.

A Hamiltonian approach to Thermodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baldiotti, M.C., E-mail: baldiotti@uel.br; Fresneda, R., E-mail: rodrigo.fresneda@ufabc.edu.br; Molina, C., E-mail: cmolina@usp.br

In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensivelymore » used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.« less

Description of saturation curves and boiling process of dry air

NASA Astrophysics Data System (ADS)

Vestfálová, Magda; Petříková, Markéta; Šimko, Martin

2018-06-01

Air is a mixture of gases forming the gas wrap of Earth. It is formed by dry air, moisture and other pollutants. Dry air is a substance whose thermodynamic properties in gaseous state, as well as the thermodynamic properties of its main constituents in gaseous state, are generally known and described in detail in the literature. The liquid air is a bluish liquid and is industrially used to produce oxygen, nitrogen, argon and helium by distillation. The transition between the gaseous and liquid state (the condensation process, resp. boiling process), is usually displayed in the basic thermodynamic diagrams using the saturation curves. The saturation curves of all pure substances are of a similar shape. However, since the dry air is a mixture, the shapes of its saturation curves are modified relative to the shapes corresponding to the pure substances. This paper deals with the description of the dry air saturation curves as a mixture, i.e. with a description of the process of phase change of dry air (boiling process). The dry air saturation curves are constructed in the basic thermodynamic charts based on the values obtained from the literature. On the basis of diagrams, data appearing in various publications are interpreted and put into context with boiling process of dry air.

Quantum thermodynamics of nanoscale steady states far from equilibrium

NASA Astrophysics Data System (ADS)

Taniguchi, Nobuhiko

2018-04-01

We develop an exact quantum thermodynamic description for a noninteracting nanoscale steady state that couples strongly with multiple reservoirs. We demonstrate that there exists a steady-state extension of the thermodynamic function that correctly accounts for the multiterminal Landauer-Büttiker formula of quantum transport of charge, energy, or heat via the nonequilibrium thermodynamic relations. Its explicit form is obtained for a single bosonic or fermionic level in the wide-band limit, and corresponding thermodynamic forces (affinities) are identified. Nonlinear generalization of the Onsager reciprocity relations are derived. We suggest that the steady-state thermodynamic function is also capable of characterizing the heat current fluctuations of the critical transport where the thermal fluctuations dominate. Also, the suggested nonequilibrium steady-state thermodynamic relations seemingly persist for a spin-degenerate single level with local interaction.

Thermodynamics of adaptive molecular resolution

NASA Astrophysics Data System (ADS)

Delgado-Buscalioni, R.

2016-11-01

A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U(1)-U(0). The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al., J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as `real' thermodynamic variables. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

Experimental investigation of the phase equilibria and thermodynamic assessment in the U-Ga and U-Al-Ga systems

NASA Astrophysics Data System (ADS)

Moussa, Chantal; Berche, Alexandre; Barbosa, José; Pasturel, Mathieu; Stepnik, Bertrand; Tougait, Olivier

2018-02-01

The phase relations in the binary U-Ga and ternary U-Al-Ga systems were established as an isopleth section and two isothermal sections at 900 K and 1150 K for the whole concentration range, respectively. They were experimentally determined by means of powder and single crystal XRD, SEM-EDS analyses on both as-cast and heat-treated samples and DTA measurements. Both systems were thermodynamically assessed using the Calphad method based on the available data, i.e. phase relations and thermodynamic properties. The new description of the U-Ga phase diagram improves the composition-temperature description for most of invariant reactions. The U-Al-Ga system is characterized by large ternary extensions of the binary phases and the absence of ternary intermediate phase at both 900 K and 1150 K. These experimental results are nicely reproduced by the Calphad assessment, allowing to extract the thermodynamic parameters further used to calculate the liquidus projection and the invariant reactions along with their temperature.

Calculation of {alpha}/{gamma} equilibria in SA508 grade 3 steels for intercritical heat treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, B.J.; Kim, H.D.; Hong, J.H.

1998-05-01

An attempt has been made to suggest an optimum temperature for intercritical heat treatment of an SA508 grade 3 steel for nuclear pressure vessels, based on thermodynamic calculation of the {alpha}/{gamma} phase equilibria. A thermodynamic database constructed for the Fe-Mn-Ni-Mo-Cr-Si-V-Al-C-N ten-component system and an empirical criterion that the amount of reformed austenite should be around 40 pct were used for thermodynamic calculation and derivation of the optimum heat-treatment temperature, respectively. The calculated optimum temperature, 720 C, was in good agreement with an experimentally determined temperature of 725 C obtained through an independent experimental investigation of the same steel. The agreementmore » between the calculated and measured fraction of reformed austenite during the intercritical heat treatment was also confirmed. Based on the agreement between calculation and experiment, it could be concluded that thermodynamic calculations can be successfully applied to the materials and/or process design as an additive tool to the already established technology, and that the currently constructed thermodynamic database for steel systems shows an accuracy that makes such applications possible.« less

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy.

PubMed

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-03-10

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement.

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy

NASA Astrophysics Data System (ADS)

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-03-01

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement.

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy

PubMed Central

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-01-01

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement. PMID:25754774

On the Application of Simple Experiments to the Teaching of ChE Thermodynamics

ERIC Educational Resources Information Center

McNeil, Kenneth M.

1978-01-01

This article describes the undergraduate ChE thermodynamics course at Drexel University and the reasons for incorporating a series of laboratory experiments into the course. Included is a list of lecture topics and a description of each of the experiments. (BB)

A sharp interface model for void growth in irradiated materials

NASA Astrophysics Data System (ADS)

Hochrainer, Thomas; El-Azab, Anter

2015-03-01

A thermodynamic formalism for the interaction of point defects with free surfaces in single-component solids has been developed and applied to the problem of void growth by absorption of point defects in irradiated metals. This formalism consists of two parts, a detailed description of the dynamics of defects within the non-equilibrium thermodynamic frame, and the application of the second law of thermodynamics to provide closure relations for all kinetic equations. Enforcing the principle of non-negative entropy production showed that the description of the problem of void evolution under irradiation must include a relationship between the normal fluxes of defects into the void surface and the driving thermodynamic forces for the void surface motion; these thermodynamic forces are identified for both vacancies and interstitials and the relationships between these forces and the normal point defect fluxes are established using the concepts of transition state theory. The latter theory implies that the defect accommodation into the surface is a thermally activated process. Numerical examples are given to illustrate void growth dynamics in this new formalism and to investigate the effect of the surface energy barriers on void growth. Consequences for phase field models of void growth are discussed.

A thermodynamic description for water, hydrogen fluoride and hydrogen dissolutions in cryolite-base molten salts.

PubMed

Wang, Kun; Chartrand, Patrice

2018-06-15

This paper presents a quantitative thermodynamic description for water, hydrogen fluoride and hydrogen dissolutions in cryolite-base molten salts, which is of technological importance to the Hall-Héroult electrolytic aluminum extraction cell. The Modified Quasichemical Model in the Quadruplet Approximation (MQMQA), as used to treat a large variety of molten salt systems, was adopted to thermodynamically describe the present liquid phase; all solid solutions were modeled using the Compound Energy Formalism (CEF); the gas phase was thermodynamically treated as an ideal mixture of all possible species. The model parameters were mainly obtained by critical evaluations and optimizations of thermodynamic and phase equilibrium data available from relative experimental measurements and theoretical predictions (first-principles calculations and empirical estimations) for the lower-order subsystems. These optimized model parameters were thereafter merged within the Kohler/Toop interpolation scheme, facilitating the prediction of gas solubility (H2O, HF and H2) in multicomponent cryolite-base molten salts using the FactSage thermochemical software. Several interesting diagrams were finally obtained in order to provide useful information for the industrial partners dedicated to the Hall-Héroult electrolytic aluminum production or other molten-salt technologies (the purification process and electroslag refining).

Noether and Abbott-Deser-Tekin conserved quantities in scalar-tensor theory of gravity both in Jordan and Einstein frames

NASA Astrophysics Data System (ADS)

Bhattacharya, Krishnakanta; Das, Ashmita; Majhi, Bibhas Ranjan

2018-06-01

We revisit the thermodynamic aspects of the scalar-tensor theory of gravity in the Jordan and in the Einstein frame. Examining the missing links of this theory carefully, we establish the thermodynamic descriptions from the conserved currents and potentials by following both the Noether and the Abbott-Deser-Tekin (ADT) formalism. With the help of conserved Noether current and potential, we define the thermodynamic quantities, which we show to be conformally invariant. Moreover, the defined quantities are shown to fit nicely in the laws of (the first and the second) black hole thermodynamics formulated by the Wald's method. We stretch the study of the conformal equivalence of the physical quantities in these two frames by following the ADT formalism. Our further study reveals that there is a connection between the ADT and the Noether conserved quantities, which signifies that the ADT approach provide the equivalent thermodynamic description in the two frames as obtained in Noether prescription. Our whole analysis is very general as the conserved Noether and ADT currents and potentials are formulated off-shell and the analysis is exempted from any prior assumption or boundary condition.

Blending Education and Polymer Science: Semiautomated Creation of a Thermodynamic Property Database

ERIC Educational Resources Information Center

Tchoua, Roselyne B.; Qin, Jian; Audus, Debra J.; Chard, Kyle; Foster, Ian T.; de Pablo, Juan

2016-01-01

Structured databases of chemical and physical properties play a central role in the everyday research activities of scientists and engineers. In materials science, researchers and engineers turn to these databases to quickly query, compare, and aggregate various properties, thereby allowing for the development or application of new materials. The…

Ionic Liquids Database- (ILThermo)

National Institute of Standards and Technology Data Gateway

SRD 147 NIST Ionic Liquids Database- (ILThermo) (Web, free access)   IUPAC Ionic Liquids Database, ILThermo, is a free web research tool that allows users worldwide to access an up-to-date data collection from the publications on experimental investigations of thermodynamic, and transport properties of ionic liquids as well as binary and ternary mixtures containing ionic liquids.

Atomic Spectroscopic Databases at NIST

NASA Technical Reports Server (NTRS)

Reader, J.; Kramida, A. E.; Ralchenko, Yu.

2006-01-01

We describe recent work at NIST to develop and maintain databases for spectra, transition probabilities, and energy levels of atoms that are astrophysically important. Our programs to critically compile these data as well as to develop a new database to compare plasma calculations for atoms that are not in local thermodynamic equilibrium are also summarized.

Thermodynamics of adaptive molecular resolution.

PubMed

Delgado-Buscalioni, R

2016-11-13

A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U (1) -U (0) The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

Steepest entropy ascent model for far-nonequilibrium thermodynamics: Unified implementation of the maximum entropy production principle

NASA Astrophysics Data System (ADS)

Beretta, Gian Paolo

2014-10-01

By suitable reformulations, we cast the mathematical frameworks of several well-known different approaches to the description of nonequilibrium dynamics into a unified formulation valid in all these contexts, which extends to such frameworks the concept of steepest entropy ascent (SEA) dynamics introduced by the present author in previous works on quantum thermodynamics. Actually, the present formulation constitutes a generalization also for the quantum thermodynamics framework. The analysis emphasizes that in the SEA modeling principle a key role is played by the geometrical metric with respect to which to measure the length of a trajectory in state space. In the near-thermodynamic-equilibrium limit, the metric tensor is directly related to the Onsager's generalized resistivity tensor. Therefore, through the identification of a suitable metric field which generalizes the Onsager generalized resistance to the arbitrarily far-nonequilibrium domain, most of the existing theories of nonequilibrium thermodynamics can be cast in such a way that the state exhibits the spontaneous tendency to evolve in state space along the path of SEA compatible with the conservation constraints and the boundary conditions. The resulting unified family of SEA dynamical models is intrinsically and strongly consistent with the second law of thermodynamics. The non-negativity of the entropy production is a general and readily proved feature of SEA dynamics. In several of the different approaches to nonequilibrium description we consider here, the SEA concept has not been investigated before. We believe it defines the precise meaning and the domain of general validity of the so-called maximum entropy production principle. Therefore, it is hoped that the present unifying approach may prove useful in providing a fresh basis for effective, thermodynamically consistent, numerical models and theoretical treatments of irreversible conservative relaxation towards equilibrium from far nonequilibrium states. The mathematical frameworks we consider are the following: (A) statistical or information-theoretic models of relaxation; (B) small-scale and rarefied gas dynamics (i.e., kinetic models for the Boltzmann equation); (C) rational extended thermodynamics, macroscopic nonequilibrium thermodynamics, and chemical kinetics; (D) mesoscopic nonequilibrium thermodynamics, continuum mechanics with fluctuations; and (E) quantum statistical mechanics, quantum thermodynamics, mesoscopic nonequilibrium quantum thermodynamics, and intrinsic quantum thermodynamics.

dSED: A database tool for modeling sediment early diagenesis

NASA Astrophysics Data System (ADS)

Katsev, S.; Rancourt, D. G.; L'Heureux, I.

2003-04-01

Sediment early diagenesis reaction transport models (RTMs) are becoming powerful tools in providing kinetic descriptions of the metal and nutrient diagenetic cycling in marine, lacustrine, estuarine, and other aquatic sediments, as well as of exchanges with the water column. Whereas there exist several good database/program combinations for thermodynamic equilibrium calculations in aqueous systems, at present there exist no database tools for classification and analysis of the kinetic data essential to RTM development. We present a database tool that is intended to serve as an online resource for information about chemical reactions, solid phase and solute reactants, sorption reactions, transport mechanisms, and kinetic and equilibrium parameters that are relevant to sediment diagenesis processes. The list of reactive substances includes but is not limited to organic matter, Fe and Mn oxides and oxyhydroxides, sulfides and sulfates, calcium, iron, and manganese carbonates, phosphorus-bearing minerals, and silicates. Aqueous phases include dissolved carbon dioxide, oxygen, methane, hydrogen sulfide, sulfate, nitrate, phosphate, some organic compounds, and dissolved metal species. A number of filters allow extracting information according to user-specified criteria, e.g., about a class of substances contributing to the cycling of iron. The database also includes bibliographic information about published diagenetic models and the reactions and processes that they consider. At the time of preparing this abstract, dSED contained 128 reactions and 12 pre-defined filters. dSED is maintained by the Lake Sediment Structure and Evolution (LSSE) group at the University of Ottawa (www.science.uottawa.ca/LSSE/dSED) and we invite input from the geochemical community.

Using Spreadsheets and Internally Consistent Databases to Explore Thermodynamics

NASA Astrophysics Data System (ADS)

Dasgupta, S.; Chakraborty, S.

2003-12-01

Much common wisdom has been handed down to generations of petrology students in words - a non-exhaustive list may include (a) do not mix data from two different thermodynamic databases, (b) use of different heat capacity functions or extrapolation beyond the P-T range of fit can have disastrous results, (c) consideration of errors in thermodynamic calculations is crucial, (d) consideration of non-ideality, interaction parameters etc. are important in some cases, but not in others. Actual calculations to demonstrate these effects were either too laborious, tedious, time consuming or involved elaborate computer programming beyond the reaches of the average undergraduate. We have produced "Live" thermodynamic tables in the form of ExcelTM spreadsheets based on standard internally consistent thermodynamic databases (e.g. Berman, Holland and Powell) that allow quick, easy and most importantly, transparent manipulation of thermodynamic data to calculate mineral stabilities and to explore the role of different parameters. We have intentionally avoided the use of advanced tools such as macros, and have set up columns of data that are easy to relate to thermodynamic relationships to enhance transparency. The approach consists of the following basic steps: (i) use a simple supporting spreadsheet to enter mineral compositions (in formula units) to obtain a balanced reaction by matrix inversion. (ii) enter the stoichiometry of this reaction in a designated space and a P and T to get the delta G of the reaction (iii) vary P and or T to locate equilibrium through a change of sign of delta G. These results can be collected to explore practically any problem of chemical equilibrium and mineral stability. Some of our favorites include (a) hierarchical addition of complexity to equilibrium calculations - start with a simple end member reaction ignoring heat capacity and volume derivatives, add the effects of these, followed by addition of compositional effects in the form of ideal solutions, add non-ideality next and finally, explore the role of varying parameters in simple models of non-ideality. (b) Arbitrarily change (i.e. simulate error) or mix data from different sources to see the consequences directly. More traditional exercises such as exploration of slopes of reaction in P-T space are trivial, and other thermodynamic tidbits such as "bigger the mineral formula, greater its thermodynamic weight" become apparent to undergraduates early on through such direct handling of data. The overall outcome is a far more quantitative appreciation of mineral stabilities and thermodynamic variables without actually doing any Math!

Thermodynamic Modeling of the YO(l.5)-ZrO2 System

NASA Technical Reports Server (NTRS)

Jacobson, Nathan S.; Liu, Zi-Kui; Kaufman, Larry; Zhang, Fan

2003-01-01

The YO1.5-ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used-a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y(+3), Zr(+4), O(-2), and vacancies as components. For each model, regular and sub-regular solution parameters are derived fiom selected equilibrium phase and thermodynamic data.

Thermodynamics of Einstein-Born-Infeld black holes with negative cosmological constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miskovic, Olivera; Olea, Rodrigo; INFN, Sezione di Milano, Via Celoria 16, I-20133, Milano

2008-06-15

We study the thermodynamics associated to topological black hole solutions of AdS gravity coupled to nonlinear electrodynamics (Born-Infeld) in any dimension, using a background-independent regularization prescription for the Euclidean action given by boundary terms, which explicitly depend on the extrinsic curvature (Kounterterms series). A finite action principle leads to the correct definition of thermodynamic variables as Noether charges, which satisfy a Smarr-like relation. In particular, for the odd-dimensional case, a consistent thermodynamic description is achieved if the internal energy of the system includes the vacuum energy for AdS spacetime.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolery, Thomas J.; Tayne, Andrew; Jove-Colon, Carlos F.

Thermodynamic data are essential for understanding and evaluating geochemical processes, as by speciation-solubility calculations, reaction -path modeling, or reactive transport simulation. These data are required to evaluate both equilibrium states and the kinetic approach to such states (via the affinity term in rate laws). The development of thermodynamic databases for these purposes has a long history in geochemistry (e.g., Garrels and Christ, 1965; Helgeson et al., 1969; Helgeson et al., 1978, Johnson et al., 1992; Robie and Hemingway, 1995), paralleled by related and applicable work in the larger scientific community (e.g., Wagman et al., 1982, 1989; Cox et al., 1989;more » Barin and Platzki, 1995; Binneweis and Milke, 1999). The Yucca Mountain Project developed two qualified thermodynamic databases for to model geochemical processes, including ones involving repository components such as spent fuel. The first of the two (BSC, 2007a) was for systems containing dilute aqueous solutions only, the other (BSC, 2007b) for systems involving concentrated aqueous solutions and incorporating a model for such based on Pitzer’s (1991) equations . A 25°C-only database with similarities to the latter was also developed for WIPP (cf. Xiong, 2005). The YMP dilute systems database is widely used in the geochemistry community for a variety of applications involving rock/water interactions. The purpose of the present task is to improve these databases for work on the Used Fuel Disposition Project and maintain some semblance of order that will support qualification in support of the development of future underground high level nuclear waste disposal.« less

AntiJen: a quantitative immunology database integrating functional, thermodynamic, kinetic, biophysical, and cellular data

PubMed Central

Toseland, Christopher P; Clayton, Debra J; McSparron, Helen; Hemsley, Shelley L; Blythe, Martin J; Paine, Kelly; Doytchinova, Irini A; Guan, Pingping; Hattotuwagama, Channa K; Flower, Darren R

2005-01-01

AntiJen is a database system focused on the integration of kinetic, thermodynamic, functional, and cellular data within the context of immunology and vaccinology. Compared to its progenitor JenPep, the interface has been completely rewritten and redesigned and now offers a wider variety of search methods, including a nucleotide and a peptide BLAST search. In terms of data archived, AntiJen has a richer and more complete breadth, depth, and scope, and this has seen the database increase to over 31,000 entries. AntiJen provides the most complete and up-to-date dataset of its kind. While AntiJen v2.0 retains a focus on both T cell and B cell epitopes, its greatest novelty is the archiving of continuous quantitative data on a variety of immunological molecular interactions. This includes thermodynamic and kinetic measures of peptide binding to TAP and the Major Histocompatibility Complex (MHC), peptide-MHC complexes binding to T cell receptors, antibodies binding to protein antigens and general immunological protein-protein interactions. The database also contains quantitative specificity data from position-specific peptide libraries and biophysical data, in the form of diffusion co-efficients and cell surface copy numbers, on MHCs and other immunological molecules. The uses of AntiJen include the design of vaccines and diagnostics, such as tetramers, and other laboratory reagents, as well as helping parameterize the bioinformatic or mathematical in silico modeling of the immune system. The database is accessible from the URL: . PMID:16305757

Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zi-Kui; Gleeson, Brian; Shang, Shunli

This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities,more » which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.« less

A Hamiltonian approach for the Thermodynamics of AdS black holes

NASA Astrophysics Data System (ADS)

Baldiotti, M. C.; Fresneda, R.; Molina, C.

2017-07-01

In this work we study the Thermodynamics of D-dimensional Schwarzschild-anti de Sitter (SAdS) black holes. The minimal Thermodynamics of the SAdS spacetime is briefly discussed, highlighting some of its strong points and shortcomings. The minimal SAdS Thermodynamics is extended within a Hamiltonian approach, by means of the introduction of an additional degree of freedom. We demonstrate that the cosmological constant can be introduced in the thermodynamic description of the SAdS black hole with a canonical transformation of the Schwarzschild problem, closely related to the introduction of an anti-de Sitter thermodynamic volume. The treatment presented is consistent, in the sense that it is compatible with the introduction of new thermodynamic potentials, and respects the laws of black hole Thermodynamics. By demanding homogeneity of the thermodynamic variables, we are able to construct a new equation of state that completely characterizes the Thermodynamics of SAdS black holes. The treatment naturally generates phenomenological constants that can be associated with different boundary conditions in underlying microscopic theories. A whole new set of phenomena can be expected from the proposed generalization of SAdS Thermodynamics.

Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium

NASA Astrophysics Data System (ADS)

Horowitz, Jordan M.

2015-07-01

The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.

Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium.

PubMed

Horowitz, Jordan M

2015-07-28

The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.

Theoretical description of magnetocaloric effect in the shape memory alloy exhibiting metamagnetic behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

L'vov, Victor A.; Taras Shevchenko National University, Kyiv 01601; Kosogor, Anna, E-mail: annakosogor@gmail.com

2016-01-07

A simple thermodynamic theory is proposed for the quantitative description of giant magnetocaloric effect observed in metamagnetic shape memory alloys. Both the conventional magnetocaloric effect at the Curie temperature and the inverse magnetocaloric effect at the transition from the ferromagnetic austenite to a weakly magnetic martensite are considered. These effects are evaluated from the Landau-type free energy expression involving exchange interactions in a system of a two magnetic sublattices. The findings of the thermodynamic theory agree with first-principles calculations and experimental results from Ni-Mn-In-Co and Ni-Mn-Sn alloys, respectively.

High-Temperature Cast Aluminum for Efficient Engines

NASA Astrophysics Data System (ADS)

Bobel, Andrew C.

Accurate thermodynamic databases are the foundation of predictive microstructure and property models. An initial assessment of the commercially available Thermo-Calc TCAL2 database and the proprietary aluminum database of QuesTek demonstrated a large degree of deviation with respect to equilibrium precipitate phase prediction in the compositional region of interest when compared to 3-D atom probe tomography (3DAPT) and transmission electron microscopy (TEM) experimental results. New compositional measurements of the Q-phase (Al-Cu-Mg-Si phase) led to a remodeling of the Q-phase thermodynamic description in the CALPHAD databases which has produced significant improvements in the phase prediction capabilities of the thermodynamic model. Due to the unique morphologies of strengthening precipitate phases commonly utilized in high-strength cast aluminum alloys, the development of new microstructural evolution models to describe both rod and plate particle growth was critical for accurate mechanistic strength models which rely heavily on precipitate size and shape. Particle size measurements through both 3DAPT and TEM experiments were used in conjunction with literature results of many alloy compositions to develop a physical growth model for the independent prediction of rod radii and rod length evolution. In addition a machine learning (ML) model was developed for the independent prediction of plate thickness and plate diameter evolution as a function of alloy composition, aging temperature, and aging time. The developed models are then compared with physical growth laws developed for spheres and modified for ellipsoidal morphology effects. Analysis of the effect of particle morphology on strength enhancement has been undertaken by modification of the Orowan-Ashby equation for 〈110〉 alpha-Al oriented finite rods in addition to an appropriate version for similarly oriented plates. A mechanistic strengthening model was developed for cast aluminum alloys containing both rod and plate-like precipitates. The model accurately accounts for the temperature dependence of particle nucleation and growth, solid solution strengthening, Si eutectic strength, and base aluminum yield strength. Strengthening model predictions of tensile yield strength are in excellent agreement with experimental observations over a wide range of aluminum alloy systems, aging temperatures, and test conditions. The developed models enable the prediction of the required particle morphology and volume fraction necessary to achieve target property goals in the design of future aluminum alloys. The effect of partitioning elements to the Q-phase was also considered for the potential to control the nucleation rate, reduce coarsening, and control the evolution of particle morphology. Elements were selected based on density functional theory (DFT) calculations showing the prevalence of certain elements to partition to the Q-phase. 3DAPT experiments were performed on Q-phase containing wrought alloys with these additions and show segregation of certain elements to the Q-phase with relative agreement to DFT predictions.

Thermodynamic assessment of the LiF-NaF-BeF2-ThF4-UF4 system

NASA Astrophysics Data System (ADS)

Capelli, E.; Beneš, O.; Konings, R. J. M.

2014-06-01

The present study describes the full thermodynamic assessment of the LiF-NaF-BeF2-ThF4-UF4 system which is one of the key systems considered for a molten salt reactor fuel. The work is an extension of the previously assessed LiF-NaF-ThF4-UF4 system with addition of BeF2 which is characterized by very low neutron capture cross section and a relatively low melting point. To extend the database the binary BeF2-ThF4 and BeF2-UF4 systems were optimized and the novel data were used for the thermodynamic assessment of BeF2 containing ternary systems for which experimental data exist in the literature. The obtained database is used to optimize the molten salt reactor fuel composition and to assess its properties with the emphasis on the melting behaviour.

Linking Factual and Procedural Knowledge in Solving Science Problems: A Case Study in a Thermodynamics Course.

ERIC Educational Resources Information Center

Mettes, C. T. C. W.; And Others

1981-01-01

Describes the reconstruction of a conventional thermodynamics curriculum using the Galperin theory of stage-by-stage formation of mental actions and Landa's description of the "through" systematization of knowledge, and discusses the generalizability of the procedures followed in developing the plan for instruction. A 33-item…

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data [plus Supplementary Electronic Annex 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolery, Thomas J.; Jove Colon, Carlos F.

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data.more » Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO 2, water, and aqueous species such as Na + and Cl -. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of “links” to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare “key” or “reference” datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of two or more inconsistent links to the same elemental reference form in a thermodynamic database will result in an inconsistency in the database. Thus, in constructing a database, it is important to establish a set of reliable links (generally resulting in a set of primary reference data) and then correct all data adopted subsequently for consistency with that set. Recommended values of key data have not been constant through history. We review some of this history through the lens of major compilations and other influential reports, and note a number of problem areas. Finally, we illustrate the concepts developed in this paper by applying them to some key species of geochemical interest, including liquid water; quartz and aqueous silica; and gibbsite, corundum, and the aqueous aluminum ion.« less

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data

NASA Astrophysics Data System (ADS)

Wolery, Thomas J.; Jové Colón, Carlos F.

2017-09-01

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data. Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO2, water, and aqueous species such as Na+ and Cl-. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15 K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of "links" to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare "key" or "reference" datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of two or more inconsistent links to the same elemental reference form in a thermodynamic database will result in an inconsistency in the database. Thus, in constructing a database, it is important to establish a set of reliable links (generally resulting in a set of primary reference data) and then correct all data adopted subsequently for consistency with that set. Recommended values of key data have not been constant through history. We review some of this history through the lens of major compilations and other influential reports, and note a number of problem areas. Finally, we illustrate the concepts developed in this paper by applying them to some key species of geochemical interest, including liquid water; quartz and aqueous silica; and gibbsite, corundum, and the aqueous aluminum ion.

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data [plus Supplementary Electronic Annex 2

DOE PAGES

Wolery, Thomas J.; Jove Colon, Carlos F.

2016-09-26

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data.more » Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO 2, water, and aqueous species such as Na + and Cl -. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of “links” to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare “key” or “reference” datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of two or more inconsistent links to the same elemental reference form in a thermodynamic database will result in an inconsistency in the database. Thus, in constructing a database, it is important to establish a set of reliable links (generally resulting in a set of primary reference data) and then correct all data adopted subsequently for consistency with that set. Recommended values of key data have not been constant through history. We review some of this history through the lens of major compilations and other influential reports, and note a number of problem areas. Finally, we illustrate the concepts developed in this paper by applying them to some key species of geochemical interest, including liquid water; quartz and aqueous silica; and gibbsite, corundum, and the aqueous aluminum ion.« less

A subsequent closed-form description of propagated signaling phenomena in the membrane of an axon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melendy, Robert F., E-mail: rfmelendy@liberty.edu

2016-05-15

I recently introduced a closed-form description of propagated signaling phenomena in the membrane of an axon [R.F. Melendy, Journal of Applied Physics 118, 244701 (2015)]. Those results demonstrate how intracellular conductance, the thermodynamics of magnetization, and current modulation, function together in generating an action potential in a unified, closed-form description. At present, I report on a subsequent closed-form model that unifies intracellular conductance and the thermodynamics of magnetization, with the membrane electric field, E{sub m}. It’s anticipated this work will compel researchers in biophysics, physical biology, and the computational neurosciences, to probe deeper into the classical and quantum features ofmore » membrane magnetization and signaling, informed by the computational features of this subsequent model.« less

Modelling grain growth in the framework of Rational Extended Thermodynamics

NASA Astrophysics Data System (ADS)

Kertsch, Lukas; Helm, Dirk

2016-05-01

Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena.

Thermodynamic assessment of oxygen diffusion in non-stoichiometric UO2±x from experimental data and Frenkel pair modeling

NASA Astrophysics Data System (ADS)

Berthinier, C.; Rado, C.; Chatillon, C.; Hodaj, F.

2013-02-01

The self and chemical diffusion of oxygen in the non-stoichiometric domain of the UO2 compound is analyzed from the point of view of experimental determinations and modeling from Frenkel pair defects. The correlation between the self-diffusion and the chemical diffusion coefficients is analyzed using the Darken coefficient calculated from a thermodynamic description of the UO2±x phase. This description was obtained from an optimization of thermodynamic and phase diagram data and modeling with different point defects, including the Frenkel pair point defects. The proposed diffusion coefficients correspond to the 300-2300 K temperature range and to the full composition range of the non stoichiometric UO2 compound. These values will be used for the simulation of the oxidation and ignition of the uranium carbide in different oxygen atmospheres that starts at temperatures as low as 400 K.

Applications of Protein Thermodynamic Database for Understanding Protein Mutant Stability and Designing Stable Mutants.

PubMed

Gromiha, M Michael; Anoosha, P; Huang, Liang-Tsung

2016-01-01

Protein stability is the free energy difference between unfolded and folded states of a protein, which lies in the range of 5-25 kcal/mol. Experimentally, protein stability is measured with circular dichroism, differential scanning calorimetry, and fluorescence spectroscopy using thermal and denaturant denaturation methods. These experimental data have been accumulated in the form of a database, ProTherm, thermodynamic database for proteins and mutants. It also contains sequence and structure information of a protein, experimental methods and conditions, and literature information. Different features such as search, display, and sorting options and visualization tools have been incorporated in the database. ProTherm is a valuable resource for understanding/predicting the stability of proteins and it can be accessed at http://www.abren.net/protherm/ . ProTherm has been effectively used to examine the relationship among thermodynamics, structure, and function of proteins. We describe the recent progress on the development of methods for understanding/predicting protein stability, such as (1) general trends on mutational effects on stability, (2) relationship between the stability of protein mutants and amino acid properties, (3) applications of protein three-dimensional structures for predicting their stability upon point mutations, (4) prediction of protein stability upon single mutations from amino acid sequence, and (5) prediction methods for addressing double mutants. A list of online resources for predicting has also been provided.

Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horowitz, Jordan M., E-mail: jordan.horowitz@umb.edu

The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochasticmore » thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.« less

NIST/ASME Steam Properties Database

National Institute of Standards and Technology Data Gateway

SRD 10 NIST/ASME Steam Properties Database (PC database for purchase)   Based upon the International Association for the Properties of Water and Steam (IAPWS) 1995 formulation for the thermodynamic properties of water and the most recent IAPWS formulations for transport and other properties, this updated version provides water properties over a wide range of conditions according to the accepted international standards.

NIST Gas Hydrate Research Database and Web Dissemination Channel.

PubMed

Kroenlein, K; Muzny, C D; Kazakov, A; Diky, V V; Chirico, R D; Frenkel, M; Sloan, E D

2010-01-01

To facilitate advances in application of technologies pertaining to gas hydrates, a freely available data resource containing experimentally derived information about those materials was developed. This work was performed by the Thermodynamic Research Center (TRC) paralleling a highly successful database of thermodynamic and transport properties of molecular pure compounds and their mixtures. Population of the gas-hydrates database required development of guided data capture (GDC) software designed to convert experimental data and metadata into a well organized electronic format, as well as a relational database schema to accommodate all types of numerical and metadata within the scope of the project. To guarantee utility for the broad gas hydrate research community, TRC worked closely with the Committee on Data for Science and Technology (CODATA) task group for Data on Natural Gas Hydrates, an international data sharing effort, in developing a gas hydrate markup language (GHML). The fruits of these efforts are disseminated through the NIST Sandard Reference Data Program [1] as the Clathrate Hydrate Physical Property Database (SRD #156). A web-based interface for this database, as well as scientific results from the Mallik 2002 Gas Hydrate Production Research Well Program [2], is deployed at http://gashydrates.nist.gov.

Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling

NASA Astrophysics Data System (ADS)

Balcerzak, T.; Szałowski, K.; Jaščur, M.

2018-04-01

Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together with the nearest-neighbour direct exchange. The generalized Gibbs potential and the set of equations of state are derived, from which all thermodynamic functions are self-consistently obtained. Thermodynamic properties are calculated numerically for FCC structure for arbitrary external pressure, magnetic field and temperature, and widely discussed. In particular, for some parameters of interaction potential and electron concentration corresponding to antiferromagnetic phase, the existence of negative thermal expansion coefficient is predicted.

Characterization of oil and gas reservoir heterogeneity; Final report, November 1, 1989--June 30, 1993

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, G.D.

1993-09-01

The Alaskan North Slope comprises one of the Nation`s and the world`s most prolific oil province. Original oil in place (OOIP) is estimated at nearly 70 BBL (Kamath and Sharma, 1986). Generalized reservoir descriptions have been completed by the University of Alaska`s Petroleum Development Laboratory over North Slope`s major fields. These fields include West Sak (20 BBL OOIP), Ugnu (15 BBL OOIP), Prudhoe Bay (23 BBL OOIP), Kuparuk (5.5 BBL OOIP), Milne Point (3 BBL OOIP), and Endicott (1 BBL OOIP). Reservoir description has included the acquisition of open hole log data from the Alaska Oil and Gas Conservation Commissionmore » (AOGCC), computerized well log analysis using state-of-the-art computers, and integration of geologic and logging data. The studies pertaining to fluid characterization described in this report include: experimental study of asphaltene precipitation for enriched gases, CO{sup 2} and West Sak crude system, modeling of asphaltene equilibria including homogeneous as well as polydispersed thermodynamic models, effect of asphaltene deposition on rock-fluid properties, fluid properties of some Alaskan north slope reservoirs. Finally, the last chapter summarizes the reservoir heterogeneity classification system for TORIS and TORIS database.« less

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

NASA Astrophysics Data System (ADS)

Dufal, Simon; Lafitte, Thomas; Haslam, Andrew J.; Galindo, Amparo; Clark, Gary N. I.; Vega, Carlos; Jackson, George

2015-05-01

An accurate representation of molecular association is a vital ingredient of advanced equations of state (EOSs), providing a description of thermodynamic properties of complex fluids where hydrogen bonding plays an important role. The combination of the first-order thermodynamic perturbation theory (TPT1) of Wertheim for associating systems with an accurate description of the structural and thermodynamic properties of the monomer fluid forms the basis of the statistical associating fluid theory (SAFT) family of EOSs. The contribution of association to the free energy in SAFT and related EOSs is very sensitive to the nature of intermolecular potential used to describe the monomers and, crucially, to the accuracy of the representation of the thermodynamic and structural properties. Here we develop an accurate description of the association contribution for use within the recently developed SAFT-VR Mie framework for chain molecules formed from segments interacting through a Mie potential [T. Lafitte, A. Apostolakou, C. Avendaño, A, Galindo, C. S. Adjiman, E. A. Müller, and G. Jackson, J. Chem. Phys. 139, 154504 (2013)]. As the Mie interaction represents a soft-core potential model, a method similar to that adopted for the Lennard-Jones potential [E. A. Müller and K. E. Gubbins, Ind. Eng. Chem. Res. 34, 3662 (1995)] is employed to describe the association contribution to the Helmholtz free energy. The radial distribution function (RDF) of the Mie fluid (which is required for the evaluation of the integral at the heart of the association term) is determined for a broad range of thermodynamic conditions (temperatures and densities) using the reference hyper-netted chain (RHNC) integral-equation theory. The numerical data for the association kernel of Mie fluids with different association geometries are then correlated for a range of thermodynamic states to obtain a general expression for the association contribution which can be applied for varying values of the Mie repulsive exponent. The resulting SAFT-VR Mie EOS allows for a much improved description of the vapour-liquid equilibria and single-phase properties of associating fluids such as water, methanol, ammonia, hydrogen sulphide, and their mixtures. A comparison is also made between the theoretical predictions of the degree of association for water and the extent of hydrogen bonding obtained from molecular simulations of the SPC/E and TIP4P/2005 atomistic models.

Predicting the thermodynamic stability of double-perovskite halides from density functional theory

DOE PAGES

Han, Dan; Zhang, Tao; Huang, Menglin; ...

2018-05-24

Recently, a series of double-perovskite halide compounds such as Cs 2AgBiCl 6 and Cs 2AgBiBr 6 have attracted intensive interest as promising alternatives to the solar absorber material CH 3NH 3PbI 3 because they are Pb-free and may exhibit enhanced stability. The thermodynamic stability of a number of double-perovskite halides has been predicted based on density functional theory (DFT) calculations of compound formation energies. In this paper, we found that the stability prediction can be dependent on the approximations used for the exchange-correlation functionals, e.g., the DFT calculations using the widely used Perdew, Burke, Ernzerhof (PBE) functional predict that Csmore » 2AgBiBr 6 is thermodynamically unstable against phase-separation into the competing phases such as AgBr, Cs 2AgBr 3, Cs 3Bi 2Br 9, etc., obviously inconsistent with the good stability observed experimentally. The incorrect prediction by the PBE calculation results from its failure to predict the correct ground-state structures of AgBr, AgCl, and CsCl. By contrast, the DFT calculations based on local density approximation, optB86b-vdW, and optB88-vdW functionals predict the ground-state structures of these binary halides correctly. Furthermore, the optB88-vdW functional is found to give the most accurate description of the lattice constants of the double-perovskite halides and their competing phases. Given these two aspects, we suggest that the optB88-vdW functional should be used for predicting thermodynamic stability in the future high-throughput computational material design or the construction of the Materials Genome database for new double-perovskite halides. As a result, using different exchange-correlation functionals has little influence on the dispersion of the conduction and the valence bands near the electronic bandgap; however, the calculated bandgap can be affected indirectly by the optimized lattice constant, which varies for different functionals.« less

Predicting the thermodynamic stability of double-perovskite halides from density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, Dan; Zhang, Tao; Huang, Menglin

Recently, a series of double-perovskite halide compounds such as Cs 2AgBiCl 6 and Cs 2AgBiBr 6 have attracted intensive interest as promising alternatives to the solar absorber material CH 3NH 3PbI 3 because they are Pb-free and may exhibit enhanced stability. The thermodynamic stability of a number of double-perovskite halides has been predicted based on density functional theory (DFT) calculations of compound formation energies. In this paper, we found that the stability prediction can be dependent on the approximations used for the exchange-correlation functionals, e.g., the DFT calculations using the widely used Perdew, Burke, Ernzerhof (PBE) functional predict that Csmore » 2AgBiBr 6 is thermodynamically unstable against phase-separation into the competing phases such as AgBr, Cs 2AgBr 3, Cs 3Bi 2Br 9, etc., obviously inconsistent with the good stability observed experimentally. The incorrect prediction by the PBE calculation results from its failure to predict the correct ground-state structures of AgBr, AgCl, and CsCl. By contrast, the DFT calculations based on local density approximation, optB86b-vdW, and optB88-vdW functionals predict the ground-state structures of these binary halides correctly. Furthermore, the optB88-vdW functional is found to give the most accurate description of the lattice constants of the double-perovskite halides and their competing phases. Given these two aspects, we suggest that the optB88-vdW functional should be used for predicting thermodynamic stability in the future high-throughput computational material design or the construction of the Materials Genome database for new double-perovskite halides. As a result, using different exchange-correlation functionals has little influence on the dispersion of the conduction and the valence bands near the electronic bandgap; however, the calculated bandgap can be affected indirectly by the optimized lattice constant, which varies for different functionals.« less

Use of Tabulated Thermochemical Data for Pure Compounds

NASA Technical Reports Server (NTRS)

Jacobson, Nathan S.

1999-01-01

Thermodynamic data for inorganic compounds is found in a variety of tabulations and computer databases. An extensive listing of sources of inorganic thermodynamic data is provided. The three major tabulations are the JANAF tables. Thermodynamic Properties of Individual Substances, and the tabulation by Barin. The notation and choice of standard states is different in each of these tabulations, so combining data from the different tabulations is often a problem. By understanding the choice of standard states, it is possible to develop simple equations for conversion of the data from one form to another.

Binding thermodynamics discriminates fragments from druglike compounds: a thermodynamic description of fragment-based drug discovery.

PubMed

Williams, Glyn; Ferenczy, György G; Ulander, Johan; Keserű, György M

2017-04-01

Small is beautiful - reducing the size and complexity of chemical starting points for drug design allows better sampling of chemical space, reveals the most energetically important interactions within protein-binding sites and can lead to improvements in the physicochemical properties of the final drug. The impact of fragment-based drug discovery (FBDD) on recent drug discovery projects and our improved knowledge of the structural and thermodynamic details of ligand binding has prompted us to explore the relationships between ligand-binding thermodynamics and FBDD. Information on binding thermodynamics can give insights into the contributions to protein-ligand interactions and could therefore be used to prioritise compounds with a high degree of specificity in forming key interactions. Copyright © 2016 Elsevier Ltd. All rights reserved.

Thermodynamics sheds light on black hole dynamics

NASA Astrophysics Data System (ADS)

Cárdenas, Marcela; Julié, Félix-Louis; Deruelle, Nathalie

2018-06-01

We propose to unify two a priori distinct aspects of black hole physics: their thermodynamics, and their description as point particles, which is an essential starting point in the post-Newtonian approach to their dynamics. We will find that, when reducing a black hole to a point particle endowed with its specific effective mass, one in fact describes a black hole satisfying the first law of thermodynamics, such that its global charges, and hence its entropy, remain constant. This gives a thermodynamical interpretation of its effective mass, thus opening a promising synergy between black hole thermodynamics and the analytical approaches to the two-body problems in gravity theories. To illustrate this relationship, the Einstein-Maxwell-dilaton theory, which contains simple examples of asympotically flat, hairy black hole solutions, will serve as a laboratory.

Nonequilibrium thermodynamics of restricted Boltzmann machines.

PubMed

Salazar, Domingos S P

2017-08-01

In this work, we analyze the nonequilibrium thermodynamics of a class of neural networks known as restricted Boltzmann machines (RBMs) in the context of unsupervised learning. We show how the network is described as a discrete Markov process and how the detailed balance condition and the Maxwell-Boltzmann equilibrium distribution are sufficient conditions for a complete thermodynamics description, including nonequilibrium fluctuation theorems. Numerical simulations in a fully trained RBM are performed and the heat exchange fluctuation theorem is verified with excellent agreement to the theory. We observe how the contrastive divergence functional, mostly used in unsupervised learning of RBMs, is closely related to nonequilibrium thermodynamic quantities. We also use the framework to interpret the estimation of the partition function of RBMs with the annealed importance sampling method from a thermodynamics standpoint. Finally, we argue that unsupervised learning of RBMs is equivalent to a work protocol in a system driven by the laws of thermodynamics in the absence of labeled data.

NIST Libraries of Peptide Fragmentation Mass Spectra Databass

National Institute of Standards and Technology Data Gateway

SRD 4 NIST Libraries of Peptide Fragmentation Mass Spectra Databass (PC database for purchase)   Interactive computer program for predicting thermodynamic and transport properties of pure fluids and fluid mixtures containing up to 20 components. The components are selected from a database of 196 components, mostly hydrocarbons.

A thermodynamic counterpart of the Axelrod model of social influence: The one-dimensional case

NASA Astrophysics Data System (ADS)

Gandica, Y.; Medina, E.; Bonalde, I.

2013-12-01

We propose a thermodynamic version of the Axelrod model of social influence. In one-dimensional (1D) lattices, the thermodynamic model becomes a coupled Potts model with a bonding interaction that increases with the site matching traits. We analytically calculate thermodynamic and critical properties for a 1D system and show that an order-disorder phase transition only occurs at T=0 independent of the number of cultural traits q and features F. The 1D thermodynamic Axelrod model belongs to the same universality class of the Ising and Potts models, notwithstanding the increase of the internal dimension of the local degree of freedom and the state-dependent bonding interaction. We suggest a unifying proposal to compare exponents across different discrete 1D models. The comparison with our Hamiltonian description reveals that in the thermodynamic limit the original out-of-equilibrium 1D Axelrod model with noise behaves like an ordinary thermodynamic 1D interacting particle system.

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients. Revised

NASA Technical Reports Server (NTRS)

Zehe, Michael J.; Gordon, Sanford; McBride, Bonnie J.

2002-01-01

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients

NASA Technical Reports Server (NTRS)

Zehe, Michael J.; Gordon, Sanford; McBride, Bonnie J.

2001-01-01

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

A thermodynamic database for tellurium-bearing systems relevant to nuclear technology

NASA Astrophysics Data System (ADS)

Chattopadhyay, G.; Juneja, J. M.

1993-06-01

A thermodynamic database for tellurium-bearing condensed phases and gaseous species which are relevant to nuclear technology is presented. It contains phase diagrams of the binary systems, PdTe, RhTe, PuTe, SmTe, CsTe, ZrTe, of the ternary systems, ZrTeO, MoTeO, AgTeO, UTeO, CsTeO, BaTeO as well as thermodynamic data for crystalline and liquid Te, for the solid phases Cs 2Te, Ag 2Te, SnTe, BaTe, CeTe, SmTe, RuTe 2, ZrTe 2, Fe 0.53Te 0.47, Mo 0.43Te 0.57, Cr 0.43Te 0.57, Ni 0.5Te 0.4, Cs 2TeO 3 and for the gaseous species, Te, Te 2, TeO, TeO 2, TeO(OH) 2, H 2Te, TeI, TeI 2, TeI 4, TeOI 2, SnTe, Sn 2Te 2, SnTe 2.

Thermodynamic modelling of the C-U and B-U binary systems

NASA Astrophysics Data System (ADS)

Chevalier, P. Y.; Fischer, E.

2001-02-01

The thermodynamic modelling of the carbon-uranium (C-U) and boron-uranium (B-U) binary systems is being performed in the framework of the development of a thermodynamic database for nuclear materials, for increasing the basic knowledge of key phenomena which may occur in the event of a severe accident in a nuclear power plant. Applications are foreseen in the nuclear safety field to the physico-chemical interaction modelling, on the one hand the in-vessel core degradation producing the corium (fuel, zircaloy, steel, control rods) and on the other hand the ex-vessel molten corium-concrete interaction (MCCI). The key O-U-Zr ternary system, previously modelled, allows us to describe the first interaction of the fuel with zircaloy cladding. Then, the three binary systems Fe-U, Cr-U and Ni-U were modelled as a preliminary work for modelling the O-U-Zr-Fe-Cr-Ni multicomponent system, allowing us to introduce the steel components in the corium. In the existing database (TDBCR, thermodynamic data base for corium), Ag and In were introduced for modelling AIC (silver-indium-cadmium) control rods which are used in French pressurized water reactors (PWR). Elsewhere, B 4C is also used for control rods. That is why it was agreed to extend in the next years the database with two new components, B and C. Such a work needs the thermodynamic modelling of all the binary and pseudo-binary sub-systems resulting from the combination of B, B 2O 3 and C with the major components of TDBCR, O-U-Zr-Fe-Cr-Ni-Ag-In-Ba-La-Ru-Sr-Al-Ca-Mg-Si + Ar-H. The critical assessment of the very numerous experimental information available for the C-U and B-U binary systems was performed by using a classical optimization procedure and the Scientific Group Thermodata Europe (SGTE). New optimized Gibbs energy parameters are given, and comparisons between calculated and experimental equilibrium phase diagrams or thermodynamic properties are presented. The self-consistency obtained is quite satisfactory.

Blending Education and Polymer Science: Semi Automated Creation of a Thermodynamic Property Database.

PubMed

Tchoua, Roselyne B; Qin, Jian; Audus, Debra J; Chard, Kyle; Foster, Ian T; de Pablo, Juan

2016-09-13

Structured databases of chemical and physical properties play a central role in the everyday research activities of scientists and engineers. In materials science, researchers and engineers turn to these databases to quickly query, compare, and aggregate various properties, thereby allowing for the development or application of new materials. The vast majority of these databases have been generated manually, through decades of labor-intensive harvesting of information from the literature; yet, while there are many examples of commonly used databases, a significant number of important properties remain locked within the tables, figures, and text of publications. The question addressed in our work is whether, and to what extent, the process of data collection can be automated. Students of the physical sciences and engineering are often confronted with the challenge of finding and applying property data from the literature, and a central aspect of their education is to develop the critical skills needed to identify such data and discern their meaning or validity. To address shortcomings associated with automated information extraction, while simultaneously preparing the next generation of scientists for their future endeavors, we developed a novel course-based approach in which students develop skills in polymer chemistry and physics and apply their knowledge by assisting with the semi-automated creation of a thermodynamic property database.

Blending Education and Polymer Science: Semiautomated Creation of a Thermodynamic Property Database

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tchoua, Roselyne B.; Qin, Jian; Audus, Debra J.

Structured databases of chemical and physical properties play a central role in the everyday research activities of scientists and engineers. In materials science, researchers and engineers turn to these databases to quickly query, compare, and aggregate various properties, thereby allowing for the development or application of new materials. The vast majority of these databases have been generated manually, through decades of labor-intensive harvesting of information from the literature, yet while there are many examples of commonly used databases, a significant number of important properties remain locked within the tables, figures, and text of publications. The question addressed in our workmore » is whether and to what extent the process of data collection can be automated. Students of the physical sciences and engineering are often confronted with the challenge of finding and applying property data from the literature, and a central aspect of their education is to develop the critical skills needed to identify such data and discern their meaning or validity. To address shortcomings associated with automated information extraction while simultaneously preparing the next generation of scientists for their future endeavors, we developed a novel course-based approach in which students develop skills in polymer chemistry and physics and apply their knowledge by assisting with the semiautomated creation of a thermodynamic property database.« less

Development of models and software for liquidus temperatures of glasses of HWVP products. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hrma, P.R.; Vienna, J.D.; Pelton, A.D.

In an earlier report [92 Pel] was described the development of software and thermodynamic databases for the calculation of liquidus temperatures of glasses of HWVP products containing the components SiO{sub 2}-B{sub 2}O{sub 3}-Na{sub 2}O-Li{sub 2}O-CaO-MgO-Fe{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-ZrO{sub 2}-{open_quotes}others{close_quotes}. The software package developed at that time consisted of the EQUILIB program of the F*A*C*T computer system with special input/output routines. Since then, Battelle has purchased the entire F*A*C*T computer system, and this fully replaces the earlier package. Furthermore, with the entire F*A*C*T system, additional calculations can be performed such as calculations at fixed O{sub 2}, SO{sub 2} etc. pressures,more » or graphing of output. Furthermore, the public F*A*C*T database of over 5000 gaseous species and condensed phases is now accessible. The private databases for the glass and crystalline phases were developed for Battelle by optimization of thermodynamic and phase diagram data. That is, all available data for 2- and 3-component sub-systems of the 9-component oxide system were collected, and parameters of model equations for the thermodynamic properties were found which best reproduce all the data. For representing the thermodynamic properties of the glass as a function of composition and temperature, the modified quasichemical model was used. This model was described in the earlier report [92 Pel] along with all the optimizations. With the model, it was possible to predict the thermodynamic properties of the 9-component glass, and thereby to calculate liquidus temperatures. Liquidus temperatures measured by Battelle for 123 CVS glass compositions were used to test the model and to refine the model by the addition of further parameters.« less

On relativistic generalization of Perelman's W-entropy and thermodynamic description of gravitational fields and cosmology

NASA Astrophysics Data System (ADS)

Ruchin, Vyacheslav; Vacaru, Olivia; Vacaru, Sergiu I.

2017-03-01

Using double 2+2 and 3+1 nonholonomic fibrations on Lorentz manifolds, we extend the concept of W-entropy for gravitational fields in general relativity (GR). Such F- and W-functionals were introduced in the Ricci flow theory of three dimensional (3-d) Riemannian metrics by Perelman (the entropy formula for the Ricci flow and its geometric applications. arXiv:math.DG/0211159). Non-relativistic 3-d Ricci flows are characterized by associated statistical thermodynamical values determined by W-entropy. Generalizations for geometric flows of 4-d pseudo-Riemannian metrics are considered for models with local thermodynamical equilibrium and separation of dissipative and non-dissipative processes in relativistic hydrodynamics. The approach is elaborated in the framework of classical field theories (relativistic continuum and hydrodynamic models) without an underlying kinetic description, which will be elaborated in other work. The 3+1 splitting allows us to provide a general relativistic definition of gravitational entropy in the Lyapunov-Perelman sense. It increases monotonically as structure forms in the Universe. We can formulate a thermodynamic description of exact solutions in GR depending, in general, on all spacetime coordinates. A corresponding 2+2 splitting with nonholonomic deformation of linear connection and frame structures is necessary for generating in very general form various classes of exact solutions of the Einstein and general relativistic geometric flow equations. Finally, we speculate on physical macrostates and microstate interpretations of the W-entropy in GR, geometric flow theories and possible connections to string theory (a second unsolved problem also contained in Perelman's work) in Polyakov's approach.

The GraVent DDT database

NASA Astrophysics Data System (ADS)

Boeck, Lorenz R.; Katzy, Peter; Hasslberger, Josef; Kink, Andreas; Sattelmayer, Thomas

2016-09-01

An open-access online platform containing data from experiments on deflagration-to-detonation transition conducted at the Institute of Thermodynamics, Technical University of Munich, has been developed and is accessible at http://www.td.mw.tum.de/ddt. The database provides researchers working on explosion dynamics with data for theoretical analyses and for the validation of numerical simulations.

CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition

NASA Astrophysics Data System (ADS)

Gimondi, Ilaria; Salvalaglio, Matteo

2017-09-01

In this work, we describe the thermodynamics and mechanism of CO2 polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics, and committor analysis. We find that the phase transformation takes place through a concerted rearrangement of CO2 molecules, which unfolds via an anisotropic expansion of the CO2 supercell. Furthermore, at high pressures, we find that defected form I configurations are thermodynamically more stable with respect to form I without structural defects. Our computational approach shows the capability of simultaneously providing an extensive sampling of the configurational space, estimates of the thermodynamic stability, and a suitable description of a complex, collective polymorphic transition mechanism.

CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition.

PubMed

Gimondi, Ilaria; Salvalaglio, Matteo

2017-09-21

In this work, we describe the thermodynamics and mechanism of CO 2 polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics, and committor analysis. We find that the phase transformation takes place through a concerted rearrangement of CO 2 molecules, which unfolds via an anisotropic expansion of the CO 2 supercell. Furthermore, at high pressures, we find that defected form I configurations are thermodynamically more stable with respect to form I without structural defects. Our computational approach shows the capability of simultaneously providing an extensive sampling of the configurational space, estimates of the thermodynamic stability, and a suitable description of a complex, collective polymorphic transition mechanism.

Universal ideal behavior and macroscopic work relation of linear irreversible stochastic thermodynamics

NASA Astrophysics Data System (ADS)

Ma, Yi-An; Qian, Hong

2015-06-01

We revisit the Ornstein-Uhlenbeck (OU) process as the fundamental mathematical description of linear irreversible phenomena, with fluctuations, near an equilibrium. By identifying the underlying circulating dynamics in a stationary process as the natural generalization of classical conservative mechanics, a bridge between a family of OU processes with equilibrium fluctuations and thermodynamics is established through the celebrated Helmholtz theorem. The Helmholtz theorem provides an emergent macroscopic ‘equation of state’ of the entire system, which exhibits a universal ideal thermodynamic behavior. Fluctuating macroscopic quantities are studied from the stochastic thermodynamic point of view and a non-equilibrium work relation is obtained in the macroscopic picture, which may facilitate experimental study and application of the equalities due to Jarzynski, Crooks, and Hatano and Sasa.

Multi-band description of the specific heat and thermodynamic critical field in MgB2 superconductor

NASA Astrophysics Data System (ADS)

Szcześniak, R.; Jarosik, M. W.; Tarasewicz, P.; Durajski, A. P.

2018-05-01

The thermodynamic properties of MgB2 superconductor can be explained using the multi-band models. In the present paper we have examined the experimental data available in literature and we have found out that it is possible to reproduce the measured values of the superconducting energy gaps, the thermodynamic critical magnetic field and specific heat jump within the framework of two-band Eliashberg formalism and appropriate defined free energy difference between superconducting and normal state. Moreover, we found that the obtained results differ significantly from the predictions of the conventional Bardeen-Cooper-Schrieffer theory.

Cell growth, division, and death in cohesive tissues: A thermodynamic approach

NASA Astrophysics Data System (ADS)

Yabunaka, Shunsuke; Marcq, Philippe

2017-08-01

Cell growth, division, and death are defining features of biological tissues that contribute to morphogenesis. In hydrodynamic descriptions of cohesive tissues, their occurrence implies a nonzero rate of variation of cell density. We show how linear nonequilibrium thermodynamics allows us to express this rate as a combination of relevant thermodynamic forces: chemical potential, velocity divergence, and activity. We illustrate the resulting effects of the nonconservation of cell density on simple examples inspired by recent experiments on cell monolayers, considering first the velocity of a spreading front, and second an instability leading to mechanical waves.

Aero/fluids database system

NASA Technical Reports Server (NTRS)

Reardon, John E.; Violett, Duane L., Jr.

1991-01-01

The AFAS Database System was developed to provide the basic structure of a comprehensive database system for the Marshall Space Flight Center (MSFC) Structures and Dynamics Laboratory Aerophysics Division. The system is intended to handle all of the Aerophysics Division Test Facilities as well as data from other sources. The system was written for the DEC VAX family of computers in FORTRAN-77 and utilizes the VMS indexed file system and screen management routines. Various aspects of the system are covered, including a description of the user interface, lists of all code structure elements, descriptions of the file structures, a description of the security system operation, a detailed description of the data retrieval tasks, a description of the session log, and a description of the archival system.

Characterization and Computational Modeling of Minor Phases in Alloy LSHR

NASA Technical Reports Server (NTRS)

Jou, Herng-Jeng; Olson, Gregory; Gabb, Timothy; Garg, Anita; Miller, Derek

2012-01-01

The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approach equilibrium. Additional heat treatments were also performed for shorter times, to assess minor phase kinetics in non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their average sizes and total area fractions were determined. CALPHAD thermodynamics databases and PrecipiCalc(TradeMark), a computational precipitation modeling tool, were employed with Ni-base thermodynamics and diffusion databases to model and simulate the phase microstructural evolution observed in the experiments with an objective to identify the model limitations and the directions of model enhancement.

The stability of amino acids at submarine hydrothermal vent temperatures

NASA Technical Reports Server (NTRS)

Bada, Jeffrey L.; Miller, Stanley L.; Zhao, Meixun

1995-01-01

It has been postulated that amino acid stability at hydrothermal vent temperatures is controlled by a metastable thermodynamic equilibrium rather than by kinetics. Experiments reported here demonstrate that the amino acids are irreversibly destroyed by heating at 240 C and that quasi-equilibrium calculations give misleading descriptions of the experimental observations. Equilibrium thermodynamic calculations are not applicable to organic compounds under high-temperature submarine vent conditions.

A computational study of diffusion in a glass-forming metallic liquid

DOE PAGES

Wang, T.; Zhang, F.; Yang, L.; ...

2015-06-09

In this study, liquid phase diffusion plays a critical role in phase transformations (e.g. glass transformation and devitrification) observed in marginal glass forming systems such as Al-Sm. Controlling transformation pathways in such cases requires a comprehensive description of diffusivity, including the associated composition and temperature dependencies. In our computational study, we examine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the diffusivities of Al and Sm for selected alloy compositions. Non-Arrhenius diffusion behavior is observed in the undercooled liquids with an enhanced local structural ordering. Through assessment of our AIMD result, we construct a generalmore » formulation for Al-Sm liquid, involving a diffusion mobility database that includes composition and temperature dependence. A Volmer-Fulcher-Tammann (VFT) equation is adopted for describing the non-Arrhenius behavior observed in the undercooled liquid. Furthermore, the composition dependence of diffusivity is found quite strong, even for the Al-rich region contrary to the sole previous report on this binary system. The model is used in combination with the available thermodynamic database to predict specific diffusivities and compares well with reported experimental data for 0.6 at.% and 5.6 at.% Sm in Al-Sm alloys.« less

Transport and thermodynamic properties of hydrous melts in the system An-Di.

NASA Astrophysics Data System (ADS)

Giordano, D.; Potuzak, M.; Romano, C.; Russell, J. K.; Nowak, M.; Dingwell, D. B.

2006-12-01

The thermodynamic and transport properties hydrous silicate melts are of fundamental importance for characterization of the dynamics and energetics associated with silicate melts in the Earth. The literature concerning the transport and calorimetric properties of hydrous silicate melts remains scarce. With few exceptions little has been effectively done in order to provide chemical models that bridge the gap between the description of both complex and simple systems. The An-Di system is of general interest to geochemists as well as petrologists because it serves as a simple analogue for basaltic compositions. It was chosen here due to the combination of its simple chemical description and the presence of an extensive database of published experimental data on both its transport and thermodynamic properties. We have measured the viscosity (η)), the glass transition temperatures (Tg) and the heat capacity (Cp) of silicate melts in the An-Di system containing up to 3 wt.% of dissolved H2O. Viscosity data were obtained by using the dilatometric method of micropenetration, whereas a differential scanning calorimeter (DSC) was employed to determine the glass transition temperatures and the heat capacities. In order to characterize the well-known cooling/heating rate dependence of the glass transition temperatures the calorimetric measurements were performed at heating/cooling rate of 5, 10, 15 and 20 K/min. These results together with those of previous experimental studies have been used to provide a compositional model capable of calculating the Newtonian viscosity of melts as well as the Tg and Cp values for the An- Di+H2O system. The non-Arrhenian T-dependence of viscosity is accounted for by the Vogel-Fulcher- Tammann (VFT) and the Adam Gibbs (AG) equations. Our optimizations assume a common, high-T limit (A) for silicate melt viscosity, consistent with values provided by both theoretical and experimental studies. In particular, we also show that glass transition temperatures taken at each single heating/cooling rate are associated to single viscosity values. The equivalence of the activation energy associated to viscous and enthalpic relaxation process at specific temperatures also allow us to calibrate a tool to predict the viscosity of silicate melts by using specific heat curves. The effect of water on the heat capacity of the glass (Cpglass), from dry to nearly 3 wt% H2O, ranges from almost absent up to 20% of the measured Cp,glass values.

Numeric Databases in Chemical Thermodynamics at the National Institute of Standards and Technology

PubMed Central

Chase, Malcolm W.

1989-01-01

During the past year the activities of the Chemical Thermodynamics Data Center and the JANAF Thermochemical Tables project have been combined to obtain an extensive collection of thermodynamic information for many chemical species, including the elements. Currently available are extensive bibliographic collections and data files of heat capacity, enthalpy, vapor pressure, phase transitions, etc. Future plans related to materials science are to improve the metallic oxide temperature dependent tabulations, upgrade the recommended values periodically, and maintain the bibliographic citations and the thermochemical data current. The recommended thermochemical information is maintained on-line, and tied to the calculational routines within the data center. Recent thermodynamic evaluations on the elements and oxides will be discussed, as well as studies in related activities at NIST. PMID:28053395

A thermodynamic approach for advanced fuels of gas-cooled reactors

NASA Astrophysics Data System (ADS)

Guéneau, C.; Chatain, S.; Gossé, S.; Rado, C.; Rapaud, O.; Lechelle, J.; Dumas, J. C.; Chatillon, C.

2005-09-01

For both high temperature reactor (HTR) and gas cooled fast reactor (GFR) systems, the high operating temperature in normal and accidental conditions necessitates the assessment of the thermodynamic data and associated phase diagrams for the complex system constituted of the fuel kernel, the inert materials and the fission products. A classical CALPHAD approach, coupling experiments and thermodynamic calculations, is proposed. Some examples of studies are presented leading with the CO and CO 2 gas formation during the chemical interaction of [UO 2± x/C] in the HTR particle, and the chemical compatibility of the couples [UN/SiC], [(U, Pu)N/SiC], [(U, Pu)N/TiN] for the GFR system. A project of constitution of a thermodynamic database for advanced fuels of gas-cooled reactors is proposed.

Theoretical calculating the thermodynamic properties of solid sorbents for CO{sub 2} capture applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duan, Yuhua

2012-11-02

Since current technologies for capturing CO{sub 2} to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO{sub 2} reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO{sub 2} capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO{sub 2} sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculatedmore » thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO{sub 2} adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO{sub 2} capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO{sub 2} sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO{sub 2} capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. Such methodology not only can be used to search for good candidates from existing database of solid materials, but also can provide some guidelines for synthesis new materials. In this presentation, we first introduce our screening methodology and the results on a testing set of solids with known thermodynamic properties to validate our methodology. Then, by applying our computational method to several different kinds of solid systems, we demonstrate that our methodology can predict the useful information to help developing CO{sub 2} capture Technologies.« less

Computer program for determining the thermodynamic properties of Freon refrigerants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riemer, D.H.; Jacobs, H.R.; Boehm, R.F.

1977-12-01

This program was written to be used as a subroutine. The program determines the thermodynamics of Freon refrigerants. The following refrigerants can be analyzed F-11, F-12, F-13, F-14, F-21, F-22, F-23, F-113, and F-114. The subroutine can evaluate a thermodynamic state for these refrigerants given any of the following pairs of state quantities: pressure and quality, pressure and entropy, pressure and enthalpy, temperature and quality, temperature and specific volume, and temperature and pressure. These six pairs of knowns allow the user to analyze any thermodynamic cycle utilizing a refrigerant as the working fluid. The Downing form of the Martin equationmore » of state was used. This report contains a brief description, flow chart and listing of all subroutines required.« less

Computer program for determining the thermodynamic properties of freon refrigerants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riemer, D.H.; Jacobs, H.R.; Boehm, R.F.

1976-07-01

This program was written to be used as a subroutine. The program determines the thermodynamics of Freon refrigerants. The following refrigerants can be analyzed F-11, F-12, F-13, F-14, F-21, F-22, F-23, F-113, and F-114. The subroutine can evaluate a thermodynamic state for these refrigerants given any of the following pairs of state quantities: pressure and quality, pressure and entropy, pressure and enthalpy, temperature and quality, temperature and specific volume and temperature and pressure. These six pairs of knowns allow the user to analyze any thermodynamic cycle utilizing a refrigerant as the working fluid. The Downing form of the Martin equationmore » of state was used. A brief description, flow chart, and listing of all subroutines required are presented.« less

Thermodynamic phase transitions for Pomeau-Manneville maps

NASA Astrophysics Data System (ADS)

Venegeroles, Roberto

2012-08-01

We study phase transitions in the thermodynamic description of Pomeau-Manneville intermittent maps from the point of view of infinite ergodic theory, which deals with diverging measure dynamical systems. For such systems, we use a distributional limit theorem to provide both a powerful tool for calculating thermodynamic potentials as also an understanding of the dynamic characteristics at each instability phase. In particular, topological pressure and Rényi entropy are calculated exactly for such systems. Finally, we show the connection of the distributional limit theorem with non-Gaussian fluctuations of the algorithmic complexity proposed by Gaspard and Wang [Proc. Natl. Acad. Sci. USA10.1073/pnas.85.13.4591 85, 4591 (1988)].

Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moffat, Harry K.; Jove-Colon, Carlos F.

2009-06-01

In this report, we summarize our work on developing a production level capability for modeling brine thermodynamic properties using the open-source code Cantera. This implementation into Cantera allows for the application of chemical thermodynamics to describe the interactions between a solid and an electrolyte solution at chemical equilibrium. The formulations to evaluate the thermodynamic properties of electrolytes are based on Pitzer's model to calculate molality-based activity coefficients using a real equation-of-state (EoS) for water. In addition, the thermodynamic properties of solutes at elevated temperature and pressures are computed using the revised Helgeson-Kirkham-Flowers (HKF) EoS for ionic and neutral aqueous species.more » The thermodynamic data parameters for the Pitzer formulation and HKF EoS are from the thermodynamic database compilation developed for the Yucca Mountain Project (YMP) used with the computer code EQ3/6. We describe the adopted equations and their implementation within Cantera and also provide several validated examples relevant to the calculations of extensive properties of electrolyte solutions.« less

MMA-EoS: A Computational Framework for Mineralogical Thermodynamics

NASA Astrophysics Data System (ADS)

Chust, T. C.; Steinle-Neumann, G.; Dolejš, D.; Schuberth, B. S. A.; Bunge, H.-P.

2017-12-01

We present a newly developed software framework, MMA-EoS, that evaluates phase equilibria and thermodynamic properties of multicomponent systems by Gibbs energy minimization, with application to mantle petrology. The code is versatile in terms of the equation-of-state and mixing properties and allows for the computation of properties of single phases, solution phases, and multiphase aggregates. Currently, the open program distribution contains equation-of-state formulations widely used, that is, Caloric-Murnaghan, Caloric-Modified-Tait, and Birch-Murnaghan-Mie-Grüneisen-Debye models, with published databases included. Through its modular design and easily scripted database, MMA-EoS can readily be extended with new formulations of equations-of-state and changes or extensions to thermodynamic data sets. We demonstrate the application of the program by reproducing and comparing physical properties of mantle phases and assemblages with previously published work and experimental data, successively increasing complexity, up to computing phase equilibria of six-component compositions. Chemically complex systems allow us to trace the budget of minor chemical components in order to explore whether they lead to the formation of new phases or extend stability fields of existing ones. Self-consistently computed thermophysical properties for a homogeneous mantle and a mechanical mixture of slab lithologies show no discernible differences that require a heterogeneous mantle structure as has been suggested previously. Such examples illustrate how thermodynamics of mantle mineralogy can advance the study of Earth's interior.

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

NASA Technical Reports Server (NTRS)

McBride, Bonnie J.; Zehe, Michael J.; Gordon, Sanford

2002-01-01

This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

Bayesian Calibration of Thermodynamic Databases and the Role of Kinetics

NASA Astrophysics Data System (ADS)

Wolf, A. S.; Ghiorso, M. S.

2017-12-01

Self-consistent thermodynamic databases of geologically relevant materials (like Berman, 1988; Holland and Powell, 1998, Stixrude & Lithgow-Bertelloni 2011) are crucial for simulating geological processes as well as interpreting rock samples from the field. These databases form the backbone of our understanding of how fluids and rocks interact at extreme planetary conditions. Considerable work is involved in their construction from experimental phase reaction data, as they must self-consistently describe the free energy surfaces (including relative offsets) of potentially hundreds of interacting phases. Standard database calibration methods typically utilize either linear programming or least squares regression. While both produce a viable model, they suffer from strong limitations on the training data (which must be filtered by hand), along with general ignorance of many of the sources of experimental uncertainty. We develop a new method for calibrating high P-T thermodynamic databases for use in geologic applications. The model is designed to handle pure solid endmember and free fluid phases and can be extended to include mixed solid solutions and melt phases. This new calibration effort utilizes Bayesian techniques to obtain optimal parameter values together with a full family of statistically acceptable models, summarized by the posterior. Unlike previous efforts, the Bayesian Logistic Uncertain Reaction (BLUR) model directly accounts for both measurement uncertainties and disequilibrium effects, by employing a kinetic reaction model whose parameters are empirically determined from the experiments themselves. Thus, along with the equilibrium free energy surfaces, we also provide rough estimates of the activation energies, entropies, and volumes for each reaction. As a first application, we demonstrate this new method on the three-phase aluminosilicate system, illustrating how it can produce superior estimates of the phase boundaries by incorporating constraints from all available data, while automatically handling variable data quality due to a combination of measurement errors and kinetic effects.

Thermodynamic evolution far from equilibrium

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.

2018-05-01

The presented model of thermodynamic evolution of an open system far from equilibrium is based on the modern results of nonequilibrium statistical mechanics, the nonlocal theory of nonequilibrium transport developed by the author and the Speed Gradient principle introduced in the theory of adaptive control. Transition to a description of the system internal structure evolution at the mesoscopic level allows a new insight at the stability problem of non-equilibrium processes. The new model is used in a number of specific tasks.

Controlled and Uncontrolled Subject Descriptions in the CF Database: A Comparison of Optimal Cluster-Based Retrieval Results.

ERIC Educational Resources Information Center

Shaw, W. M., Jr.

1993-01-01

Describes a study conducted on the cystic fibrosis (CF) database, a subset of MEDLINE, that investigated clustering structure and the effectiveness of cluster-based retrieval as a function of the exhaustivity of the uncontrolled subject descriptions. Results are compared to calculations for controlled descriptions based on Medical Subject Headings…

Thermodynamics of a periodically driven qubit

NASA Astrophysics Data System (ADS)

Donvil, Brecht

2018-04-01

We present a new approach to the open system dynamics of a periodically driven qubit in contact with a temperature bath. We are specifically interested in the thermodynamics of the qubit. It is well known that by combining the Markovian approximation with Floquet theory it is possible to derive a stochastic Schrödinger equation in for the state of the qubit. We follow here a different approach. We use Floquet theory to embed the time-non autonomous qubit dynamics into time-autonomous yet infinite dimensional dynamics. We refer to the resulting infinite dimensional system as the dressed-qubit. Using the Markovian approximation we derive the stochastic Schrödinger equation for the dressed-qubit. The advantage of our approach is that the jump operators are ladder operators of the Hamiltonian. This simplifies the formulation of the thermodynamics. We use the thermodynamics of the infinite dimensional system to recover the thermodynamical description for the driven qubit. We compare our results with the existing literature and recover the known results.

Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase

NASA Astrophysics Data System (ADS)

Osina, E. L.; Kovtun, D. M.

2018-05-01

New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obtained values are entered in the database of the IVTANTERMO software complex. Equations approximating the temperature dependence of the reduced Gibbs energy in the T = 298.15-6000 K range of temperatures are presented.

New developments of the CARTE thermochemical code: A two-phase equation of state for nanocarbons

NASA Astrophysics Data System (ADS)

Dubois, Vincent; Pineau, Nicolas

2016-01-01

We developed a new equation of state (EOS) for nanocarbons in the thermodynamic range of high explosives detonation products (up to 50 GPa and 4000 K). This EOS was fitted to an extensive database of thermodynamic properties computed by molecular dynamics simulations of nanodiamonds and nano-onions with the LCBOPII potential. We reproduced the detonation properties of a variety of high explosives with the CARTE thermochemical code, including carbon-poor and carbon-rich explosives, with excellent accuracy.

Non-ideal Solution Thermodynamics of Cytoplasm

PubMed Central

Ross-Rodriguez, Lisa U.; McGann, Locksley E.

2012-01-01

Quantitative description of the non-ideal solution thermodynamics of the cytoplasm of a living mammalian cell is critically necessary in mathematical modeling of cryobiology and desiccation and other fields where the passive osmotic response of a cell plays a role. In the solution thermodynamics osmotic virial equation, the quadratic correction to the linear ideal, dilute solution theory is described by the second osmotic virial coefficient. Herein we report, for the first time, intracellular solution second osmotic virial coefficients for four cell types [TF-1 hematopoietic stem cells, human umbilical vein endothelial cells (HUVEC), porcine hepatocytes, and porcine chondrocytes] and further report second osmotic virial coefficients indistinguishable from zero (for the concentration range studied) for human hepatocytes and mouse oocytes. PMID:23840923

The VLab repository of thermodynamics and thermoelastic properties of minerals

NASA Astrophysics Data System (ADS)

Da Silveira, P. R.; Sarkar, K.; Wentzcovitch, R. M.; Shukla, G.; Lindemann, W.; Wu, Z.

2015-12-01

Thermodynamics and thermoelastic properties of minerals at planetary interior conditions are essential as input for geodynamics simulations and for interpretation of seismic tomography models. Precise experimental determination of these properties at such extreme conditions is very challenging. Therefore, ab initio calculations play an essential role in this context, but at the cost of great computational effort and memory use. Setting up a widely accessible and versatile mineral physics database can relax unnecessary repetition of such computationally intensive calculations. Access to such data facilitates transactional interaction across fields and can advance more quickly insights about deep Earth processes. Hosted by the Minnesota Supercomputing Institute, the Virtual Laboratory for Earth and Planetary Materials (VLab) was designed to develop and promote the theory of planetary materials using distributed, high-throughput quantum calculations. VLab hosts an interactive database of thermodynamics and thermoelastic properties or minerals computed by ab initio. Such properties can be obtained according to user's preference. The database is accompanied by interactive visualization tools, allowing users to repeat and build upon previously published results. Using VLab2015, we have evaluated thermoelastic properties, such as elastic coefficients (Cij), Voigt, Reuss, and Voigt-Reuss-Hill aggregate averages for bulk (K) and shear modulus (G), shear wave velocity (VS), longitudinal wave velocity (Vp), and bulk sound velocity (V0) for several important minerals. Developed web services are general and can be used for crystals of any symmetry. Results can be tabulated, plotted, or downloaded from the VLab website according to user's preference.

Home Literacy Experiences and Early Childhood Disability: A Descriptive Study Using the National Household Education Surveys (NHES) Program Database

ERIC Educational Resources Information Center

Breit-Smith, Allison; Cabell, Sonia Q.; Justice, Laura M.

2010-01-01

Purpose: The present article illustrates how the National Household Education Surveys (NHES; U.S. Department of Education, 2009) database might be used to address questions of relevance to researchers who are concerned with literacy development among young children. Following a general description of the NHES database, a study is provided that…

Computational Modeling of Mixed Solids for CO2 CaptureSorbents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duan, Yuhua

2015-01-01

Since current technologies for capturing CO2 to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO2 reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO2 capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculated thermodynamic properties of differentmore » classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO2 sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO2 capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. Such methodology not only can be used to search for good candidates from existing database of solid materials, but also can provide some guidelines for synthesis new materials. In this presentation, we apply our screening methodology to mixing solid systems to adjust the turnover temperature to help on developing CO2 capture Technologies.« less

Evaluation of the Thermodynamic Consistency of Closure Approximations in Several Models Proposed for the Description of Liquid Crystalline Dynamics

NASA Astrophysics Data System (ADS)

Edwards, Brian J.

2002-05-01

Given the premise that a set of dynamical equations must possess a definite, underlying mathematical structure to ensure local and global thermodynamic stability, as has been well documented, several different models for describing liquid crystalline dynamics are examined with respect to said structure. These models, each derived during the past several years using a specific closure approximation for the fourth moment of the distribution function in Doi's rigid rod theory, are all shown to be inconsistent with this basic mathematical structure. The source of this inconsistency lies in Doi's expressions for the extra stress tensor and temporal evolution of the order parameter, which are rederived herein using a transformation that allows for internal compatibility with the underlying mathematical structure that is present on the distribution function level of description.

Entropy in universes evolving from initial to final de Sitter eras

NASA Astrophysics Data System (ADS)

Mimoso, José P.; Pavón, Diego

2014-05-01

This work studies the behavior of entropy in recent cosmological models that start with an initial de Sitter expansion phase, go through the conventional radiation and matter dominated eras to be followed by a final de Sitter epoch. In spite of their seemingly similarities (observationally they are close to the Λ-CDM model), different models deeply differ in their physics. The second law of thermodynamics encapsulates the underlying microscopic, statistical description, and hence we investigate it in the present work. Our study reveals that the entropy of the apparent horizon plus that of matter and radiation inside it, increases and is a concave function of the scale factor. Thus thermodynamic equilibrium is approached in the last de Sitter era, and this class of models is thermodynamically correct. Cosmological models that do not approach equilibrium appear in conflict with the second law of thermodynamics. (Based on Mimoso & Pavon 2013)

Direct measurement of weakly nonequilibrium system entropy is consistent with Gibbs–Shannon form

PubMed Central

2017-01-01

Stochastic thermodynamics extends classical thermodynamics to small systems in contact with one or more heat baths. It can account for the effects of thermal fluctuations and describe systems far from thermodynamic equilibrium. A basic assumption is that the expression for Shannon entropy is the appropriate description for the entropy of a nonequilibrium system in such a setting. Here we measure experimentally this function in a system that is in local but not global equilibrium. Our system is a micron-scale colloidal particle in water, in a virtual double-well potential created by a feedback trap. We measure the work to erase a fraction of a bit of information and show that it is bounded by the Shannon entropy for a two-state system. Further, by measuring directly the reversibility of slow protocols, we can distinguish unambiguously between protocols that can and cannot reach the expected thermodynamic bounds. PMID:29073017

High-performance liquid chromatography determination of red wine tannin stickiness.

PubMed

Revelette, Matthew R; Barak, Jennifer A; Kennedy, James A

2014-07-16

Red wine astringency is generally considered to be the sensory result of salivary protein precipitation following tannin-salivary protein interaction and/or tannin adhering to the oral mucosa. Astringency in red wine is often described using qualitative terms, such as hard and soft. Differences in qualitative description are thought to be due in part to the tannin structure. Tannin chemistry contributions to qualitative description have been shown to correlate with the enthalpy of interaction between tannin and a hydrophobic surface. On the basis of these findings, a method was developed that enabled the routine determination of the thermodynamics of the tannin interaction with a hydrophobic surface (polystyrene divinylbenzene) for tannins in red wine following direct injection. The optimized analytical method monitored elution at four different column temperatures (25-40 °C, in 5 °C increments), had a 20 min run time, and was monitored at 280 nm. The results of this study confirm that the calculated thermodynamics of the interaction are intensive and, therefore, provide specific thermodynamic information. Variation in the enthalpy of interaction between tannin and a hydrophobic surface (tannin stickiness) is a unique, concentration-independent analytical parameter. The method, in addition to providing information on tannin stickiness, provides the tannin concentration.

Connecting thermodynamics and economics: well-lit roads and burned bridges.

PubMed

Glucina, Mark David; Mayumi, Kozo

2010-01-01

Almost 40 years have passed since Georgescu-Roegen's seminal work, The Entropy Law and the Economic Process. During this time there has been much debate on the relevance of thermodynamics to economics, and many attempts to build bridges between the two. There has also been much confusion as to what the laws of thermodynamics actually say. This article clearly explains heat, work, and the thermodynamic laws, the meaning of entropy, and the importance of kinetics as a barrier to thermodynamically favorable processes. The two most important misunderstandings in the literature, namely entropy as disorder, and entropy as a measure of information, are highlighted. Reviewing the literature shows that thermodynamics is most relevant for building a descriptive model, or preanalytic vision of economics, because it implies physical constraints on production and consumption. Similarly, it suggests that there may be serious flaws with neoclassical economic models, and in particular the primacy of sustained growth. However, thermodynamics does not seem to aid mathematical modeling in economics, nor does it provide normative insights. As an aid to energy policy, thermodynamics is useful for assessing the feasibility of technology options--those that have the potential to meet our goals, and should be counted as options, and those that should not. But it does not provide a prescription outside of this technical realm. Factors, such as environmental impact, cost, and social acceptability, will ultimately determine which technically feasible options are most desirable.

Revisiting thermodynamics and kinetic diffusivities of uranium–niobium with Bayesian uncertainty analysis

DOE PAGES

Duong, Thien C.; Hackenberg, Robert E.; Landa, Alex; ...

2016-09-20

In this paper, thermodynamic and kinetic diffusivities of uranium–niobium (U–Nb) are re-assessed by means of the CALPHAD (CALculation of PHAse Diagram) methodology. In order to improve the consistency and reliability of the assessments, first-principles calculations are coupled with CALPHAD. In particular, heats of formation of γ -U–Nb are estimated and verified using various density-functional theory (DFT) approaches. These thermochemistry data are then used as constraints to guide the thermodynamic optimization process in such a way that the mutual-consistency between first-principles calculations and CALPHAD assessment is satisfactory. In addition, long-term aging experiments are conducted in order to generate new phase equilibriamore » data at the γ 2/α+γ 2 boundary. These data are meant to verify the thermodynamic model. Assessment results are generally in good agreement with experiments and previous calculations, without showing the artifacts that were observed in previous modeling. The mutual-consistent thermodynamic description is then used to evaluate atomic mobility and diffusivity of γ-U–Nb. Finally, Bayesian analysis is conducted to evaluate the uncertainty of the thermodynamic model and its impact on the system's phase stability.« less

Nonequilibrium thermodynamics and information theory: basic concepts and relaxing dynamics

NASA Astrophysics Data System (ADS)

Altaner, Bernhard

2017-11-01

Thermodynamics is based on the notions of energy and entropy. While energy is the elementary quantity governing physical dynamics, entropy is the fundamental concept in information theory. In this work, starting from first principles, we give a detailed didactic account on the relations between energy and entropy and thus physics and information theory. We show that thermodynamic process inequalities, like the second law, are equivalent to the requirement that an effective description for physical dynamics is strongly relaxing. From the perspective of information theory, strongly relaxing dynamics govern the irreversible convergence of a statistical ensemble towards the maximally non-commital probability distribution that is compatible with thermodynamic equilibrium parameters. In particular, Markov processes that converge to a thermodynamic equilibrium state are strongly relaxing. Our framework generalizes previous results to arbitrary open and driven systems, yielding novel thermodynamic bounds for idealized and real processes. , which features invited work from the best early-career researchers working within the scope of J. Phys. A. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Bernhard Altaner was selected by the Editorial Board of J. Phys. A as an Emerging Talent.

Ab initio relaxation times and time-dependent Hamiltonians within the steepest-entropy-ascent quantum thermodynamic framework

NASA Astrophysics Data System (ADS)

Kim, Ilki; von Spakovsky, Michael R.

2017-08-01

Quantum systems driven by time-dependent Hamiltonians are considered here within the framework of steepest-entropy-ascent quantum thermodynamics (SEAQT) and used to study the thermodynamic characteristics of such systems. In doing so, a generalization of the SEAQT framework valid for all such systems is provided, leading to the development of an ab initio physically relevant expression for the intrarelaxation time, an important element of this framework and one that had as of yet not been uniquely determined as an integral part of the theory. The resulting expression for the relaxation time is valid as well for time-independent Hamiltonians as a special case and makes the description provided by the SEAQT framework more robust at the fundamental level. In addition, the SEAQT framework is used to help resolve a fundamental issue of thermodynamics in the quantum domain, namely, that concerning the unique definition of process-dependent work and heat functions. The developments presented lead to the conclusion that this framework is not just an alternative approach to thermodynamics in the quantum domain but instead one that uniquely sheds new light on various fundamental but as of yet not completely resolved questions of thermodynamics.

A Study of Turkish Chemistry Undergraduates' Understandings of Entropy

ERIC Educational Resources Information Center

Sozbilir, Mustafa; Bennett, Judith M.

2007-01-01

Entropy is that fundamental concept of chemical thermodynamics, which explains the natural tendency of matter and energy in the Universe. The analysis presents the description of entropy, as understood by the Turkish chemistry undergraduates.

Element Distribution in Silicon Refining: Thermodynamic Model and Industrial Measurements

NASA Astrophysics Data System (ADS)

Næss, Mari K.; Kero, Ida; Tranell, Gabriella; Tang, Kai; Tveit, Halvard

2014-11-01

To establish an overview of impurity elemental distribution among silicon, slag, and gas/fume in the refining process of metallurgical grade silicon (MG-Si), an industrial measurement campaign was performed at the Elkem Salten MG-Si plant in Norway. Samples of in- and outgoing mass streams, i.e., tapped Si, flux and cooling materials, refined Si, slag, and fume, were analyzed by high-resolution inductively coupled plasma mass spectrometry (HR-ICP-MS), with respect to 62 elements. The elemental distributions were calculated and the experimental data compared with equilibrium estimations based on commercial and proprietary, published databases and carried out using the ChemSheet software. The results are discussed in terms of boiling temperatures, vapor pressures, redox potentials, and activities of the elements. These model calculations indicate a need for expanded databases with more and reliable thermodynamic data for trace elements in general and fume constituents in particular.

Internet calculations of thermodynamic properties of substances: Some problems and results

NASA Astrophysics Data System (ADS)

Ustyuzhanin, E. E.; Ochkov, V. F.; Shishakov, V. V.; Rykov, S. V.

2016-11-01

Internet resources (databases, web sites and others) on thermodynamic properties R = (p,T,s,...) of technologically important substances are analyzed. These databases put online by a number of organizations (the Joint Institute for High Temperatures of the Russian Academy of Sciences, Standartinform, the National Institute of Standards and Technology USA, the Institute for Thermal Physics of the Siberian Branch of the Russian Academy of Sciences, etc) are investigated. Software codes are elaborated in the work in forms of “client functions” those have such characteristics: (i) they are placed on a remote server, (ii) they serve as open interactive Internet resources. A client can use them for a calculation of R properties of substances. “Complex client functions” are considered. They are focused on sharing (i) software codes elaborated to design of power plants (PP) and (ii) client functions those can calculate R properties of working fluids for PP.

Scheil-Gulliver Constituent Diagrams

NASA Astrophysics Data System (ADS)

Pelton, Arthur D.; Eriksson, Gunnar; Bale, Christopher W.

2017-06-01

During solidification of alloys, conditions often approach those of Scheil-Gulliver cooling in which it is assumed that solid phases, once precipitated, remain unchanged. That is, they no longer react with the liquid or with each other. In the case of equilibrium solidification, equilibrium phase diagrams provide a valuable means of visualizing the effects of composition changes upon the final microstructure. In the present study, we propose for the first time the concept of Scheil-Gulliver constituent diagrams which play the same role as that in the case of Scheil-Gulliver cooling. It is shown how these diagrams can be calculated and plotted by the currently available thermodynamic database computing systems that combine Gibbs energy minimization software with large databases of optimized thermodynamic properties of solutions and compounds. Examples calculated using the FactSage system are presented for the Al-Li and Al-Mg-Zn systems, and for the Au-Bi-Sb-Pb system and its binary and ternary subsystems.

THE ROLE OF METASTABLE STATES IN POLYMER PHASE TRANSITIONS: Concepts, Principles, and Experimental Observations

NASA Astrophysics Data System (ADS)

Cheng, Stephen Z. D.; Keller, Andrew

1998-08-01

Polymer phases can be described in the same way as phases in other condensed matter using a number density operator and its correlation functions. This description requires the understanding of symmetry operations and order at different atomic and molecular levels. Statistical mechanics provides a link between the microscopic description of the structure and motion and the macroscopic thermodynamic properties. Within the limits of the laws of thermodynamics, polymers exhibit a rich variety of phase transition behaviors. By definition, a first-order phase transition describes a transformation that involves a sudden change of thermodynamic properties at its transition temperature, whereas higher-order phase transitions are classified as critical phenomena. Of special interest is the role of metastability in phase and phase transition behaviors. Although a metastable state possesses a local free energy minimum, it is not at the global equilibrium. Furthermore, metastable states can also be associated with phase sizes. Metastable behavior is also observed in phase transformations that are impeded by kinetic limitations along the pathway to thermodynamic equilibrium. This is illustrated in structural and morphological investigations of crystallization and mesophase transitions, liquid-liquid phase separation, vitrification, and gel formation, as well as combinations of transformation processes. In these cases, the metastable state often becomes the dominant state for the entire system and is observed over a range of time and size scales. This review describes the general principles of metastability in polymer phases and phase transitions and provides illustrations from current experimental works in selected areas.

Acoustic Propagation Modeling in Shallow Water

DTIC Science & Technology

1996-10-01

Oceanography La Jolla, California 92093-0701 (Received April 15, 1996) This paper provides references for the Navy’s existing databases . Various...a compilation of many aspects of high-frequency (OAML) contains a description of Navy models and acoustics. databases . The Navy’s use of shallow...become significant because the propagation path may involve many tens of bounces. A description of a reflectivity database is (b) Geometry for the

A Comparative Study of the Coupling of Flow with Non-Fickean Thermodiffusion. Part I: Extended Irreversible Thermodynamics

NASA Astrophysics Data System (ADS)

Lebon, G.; Grmela, M.; Lhuillier, D.

2003-03-01

Our main objective is to describe non-Fickean thermodiffusion in binary fluids within the framework of three recent theories of non-equilibrium thermodynamics, namely Extended Irreversible Thermodynamics (EIT), GENERIC (General Equation for the Non-Equilibrium Reversible Irreversible Coupling) and Thermodynamics with Internal Variables (IVT). In the first part presented in this paper, we develop the EIT description. For pedagogical reasons, we start from the simplest situation to end with the most intricate one. Therefore, we first examine the simple problem of mass diffusion at uniform temperature. Then we study heat transport in a one-component fluid before considering the more complex coupled heat and mass transfer. In Part II developed in the accompanying paper, we follow the same hierarchy of situations from the point of view of GENERIC. Finally, in Part III, we present the point of view of the thermodynamic theory of internal variables. Similarities and differences between EIT, GENERIC and IVT are stressed. In the present work, we have taken advantage of the problem of heat conduction to revisit the notion of caloric.

Theoretical studies of aluminum and aluminide alloys using CALPHAD and first-principles approach

NASA Astrophysics Data System (ADS)

Jiang, Chao

Heat-treatable aluminum alloys have been widely used in the automobile and aerospace industries as structural materials due to their light weight and high strength. To study the age-hardening process in heat-treatable aluminum alloys, the Gibbs energies of the strengthening metastable phases, e.g. theta ' and theta″, are critical. However, those data are not included in the existing thermodynamic databases for aluminum alloys due to the semi-empirical nature of the CALPHAD approach. In the present study, the thermodynamics of the Al-Cu system, the pivotal age-hardening system, is remodeled using a combined CALPHAD and first-principles approach. The formation enthalpies and vibrational formation entropies of the stable and metastable phases in the Al-Cu system are provided by first-principles calculations. Special Quasirandom Structures (SQS's) are applied to model the substitutionally random fee and bee alloys. SQS's for binary bee alloys are developed and tested in the present study. Finally, a self-consistent thermodynamic description of the Al-Cu system including the two metastable theta″ and theta' phases is obtained. During welding of heat-treatable aluminum alloys, a detrimental phenomenon called constitutional liquation, i.e. the local eutectic melting of second-phase particles in a matrix at temperatures above the eutectic temperature but below the solidus of the alloy, may occur in the heat-affected zone (HAZ). In the present study, diffusion code DICTRA coupled with realistic thermodynamic and kinetic databases is used to simulate the constitutional liquation in the model Al-Cu system. The simulated results are in quantitative agreement with experiments. The critical heating rate to avoid constitutional liquation is also determined through computer simulations. Besides the heat-treatable aluminum alloys, intermetallic compounds based on transition metal aluminides, e.g. NiAl and FeAl, are also promising candidates for the next-generation of high-temperature structural materials for aerospace applications due to their high melting temperature and good oxidation resistance. Many important properties of B2 aluminides are governed by the existences of point defects. In the present study, Special Quasirandom Structures (SQS's) are developed to model non-stoichiometric B2 compounds containing large concentrations of constitutional point defects. The SQS's are then applied to study B2 NiAl. The first-principles SQS results provide formation enthalpies, equilibrium lattice parameters and elastic constants of B2 NiAl which agree satisfactorily with the existing experimental data in the literature. It is unambiguously shown that, at T = 0K and zero pressure, Ni vacancies and antisite Ni atoms are the energetically favorable point defects in Al-rich and Ni-rich B2 NiAl, respectively. Remarkably, it is predicted that high defect concentrations can lead to structural instability of B2 NiAl, which explains well the martensitic transformation observed in this compound at high Ni concentrations.

Thermodynamic scaling of the shear viscosity of Mie n-6 fluids and their binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Delage-Santacreu, Stephanie; Galliero, Guillaume, E-mail: guillaume.galliero@univ-pau.fr; Hoang, Hai

2015-05-07

In this work, we have evaluated the applicability of the so-called thermodynamic scaling and the isomorph frame to describe the shear viscosity of Mie n-6 fluids of varying repulsive exponents (n = 8, 12, 18, 24, and 36). Furthermore, the effectiveness of the thermodynamic scaling to deal with binary mixtures of Mie n-6 fluids has been explored as well. To generate the viscosity database of these fluids, extensive non-equilibrium molecular dynamics simulations have been performed for various thermodynamic conditions. Then, a systematic approach has been used to determine the gamma exponent value (γ) characteristic of the thermodynamic scaling approach formore » each system. In addition, the applicability of the isomorph theory with a density dependent gamma has been confirmed in pure fluids. In both pure fluids and mixtures, it has been found that the thermodynamic scaling with a constant gamma is sufficient to correlate the viscosity data on a large range of thermodynamic conditions covering liquid and supercritical states as long as the density is not too high. Interestingly, it has been obtained that, in pure fluids, the value of γ is directly proportional to the repulsive exponent of the Mie potential. Finally, it has been found that the value of γ in mixtures can be deduced from those of the pure component using a simple logarithmic mixing rule.« less

Fisher information and Rényi dimensions: A thermodynamical formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Godó, B.; Nagy, Á.

The relation between the Fisher information and Rényi dimensions is established: the Fisher information can be expressed as a linear combination of the first and second derivatives of the Rényi dimensions with respect to the Rényi parameter β. The Rényi parameter β is the parameter of the Fisher information. A thermodynamical description based on the Fisher information with β being the inverse temperature is introduced for chaotic systems. The link between the Fisher information and the heat capacity is emphasized, and the Fisher heat capacity is introduced.

Fisher information and Rényi dimensions: A thermodynamical formalism.

PubMed

Godó, B; Nagy, Á

2016-08-01

The relation between the Fisher information and Rényi dimensions is established: the Fisher information can be expressed as a linear combination of the first and second derivatives of the Rényi dimensions with respect to the Rényi parameter β. The Rényi parameter β is the parameter of the Fisher information. A thermodynamical description based on the Fisher information with β being the inverse temperature is introduced for chaotic systems. The link between the Fisher information and the heat capacity is emphasized, and the Fisher heat capacity is introduced.

Quantum mechanics of black holes.

PubMed

Witten, Edward

2012-08-03

The popular conception of black holes reflects the behavior of the massive black holes found by astronomers and described by classical general relativity. These objects swallow up whatever comes near and emit nothing. Physicists who have tried to understand the behavior of black holes from a quantum mechanical point of view, however, have arrived at quite a different picture. The difference is analogous to the difference between thermodynamics and statistical mechanics. The thermodynamic description is a good approximation for a macroscopic system, but statistical mechanics describes what one will see if one looks more closely.

First-principles configurational thermodynamics of alloyed nanoparticles with adsorbates

NASA Astrophysics Data System (ADS)

Wang, Lin-Lin; Tan, Teck L.; Johnson, Duane D.

2014-03-01

Transition-metal, alloyed nanoparticles (NPs) are key components in current and emerging energy technologies because they are found to improve catalytic activity and selectivity for many energy-conversion processes. However, thermodynamic investigations of the compositional profile of alloyed nanoparticles, which determines their catalytic properties, have been limited mostly to NP core-shell preference without the presence of adsorbates. Here, by extending cluster expansion methods to treat both alloyed nanoparticles and adsorbates, we study the configurational thermodynamics of bimetallic NPs under chemically reactive conditions, using databases from density functional theory calculations. With a few examples, we show that such simulations can provide information needed for rational design of NP catalysts. DOE/BES under DE-FG02-03ER15476 (Catalysis) and DE-AC02-07CH11358 at the Ames Laboratory.

Cyanide and antimony thermodynamic database for the aqueous species and solids for the EPA-MINTEQ geochemical code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sehmel, G.A.

1989-05-01

Thermodynamic data for aqueous species and solids that contain cyanide and antimony were tabulated from several commonly accepted, published sources of thermodynamic data and recent journal article. The review does not include gases or organic complexes of either antimony or cyanide, nor does the review include the sulfur compounds of cyanide. The basic thermodynamic data, ..delta..G/sub f,298//sup o/, ..delta..H/sub f,298//sup o/, and S/sub f//sup o/ values, were chosen to represent each solid phase and aqueous species for which data were available in the appropriate standard state. From these data the equilibrium constants (log K/sub r,298//sup o/) and enthalpies of reactionmore » (..delta..H/sub r,298//sup o/) at 298 K (25/degree/C) were calculated for reactions involving the formation of these aqueous species and solids from the basic components. 34 refs., 14 tabs.« less

Thermodynamics-based models of transcriptional regulation with gene sequence.

PubMed

Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing

2015-12-01

Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.

A primer on thermodynamic-based models for deciphering transcriptional regulatory logic.

PubMed

Dresch, Jacqueline M; Richards, Megan; Ay, Ahmet

2013-09-01

A rigorous analysis of transcriptional regulation at the DNA level is crucial to the understanding of many biological systems. Mathematical modeling has offered researchers a new approach to understanding this central process. In particular, thermodynamic-based modeling represents the most biophysically informed approach aimed at connecting DNA level regulatory sequences to the expression of specific genes. The goal of this review is to give biologists a thorough description of the steps involved in building, analyzing, and implementing a thermodynamic-based model of transcriptional regulation. The data requirements for this modeling approach are described, the derivation for a specific regulatory region is shown, and the challenges and future directions for the quantitative modeling of gene regulation are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.

Accurate radiation temperature and chemical potential from quantitative photoluminescence analysis of hot carrier populations.

PubMed

Gibelli, François; Lombez, Laurent; Guillemoles, Jean-François

2017-02-15

In order to characterize hot carrier populations in semiconductors, photoluminescence measurement is a convenient tool, enabling us to probe the carrier thermodynamical properties in a contactless way. However, the analysis of the photoluminescence spectra is based on some assumptions which will be discussed in this work. We especially emphasize the importance of the variation of the material absorptivity that should be considered to access accurate thermodynamical properties of the carriers, especially by varying the excitation power. The proposed method enables us to obtain more accurate results of thermodynamical properties by taking into account a rigorous physical description and finds direct application in investigating hot carrier solar cells, which are an adequate concept for achieving high conversion efficiencies with a relatively simple device architecture.

Multiple Ion Binding Equilibria, Reaction Kinetics, and Thermodynamics in Dynamic Models of Biochemical Pathways

PubMed Central

Vinnakota, Kalyan C.; Wu, Fan; Kushmerick, Martin J.; Beard, Daniel A.

2009-01-01

The operation of biochemical systems in vivo and in vitro is strongly influenced by complex interactions between biochemical reactants and ions such as H+, Mg2+, K+, and Ca2+. These are important second messengers in metabolic and signaling pathways that directly influence the kinetics and thermodynamics of biochemical systems. Herein we describe the biophysical theory and computational methods to account for multiple ion binding to biochemical reactants and demonstrate the crucial effects of ion binding on biochemical reaction kinetics and thermodynamics. In simulations of realistic systems, the concentrations of these ions change with time due to dynamic buffering and competitive binding. In turn, the effective thermodynamic properties vary as functions of cation concentrations and important environmental variables such as temperature and overall ionic strength. Physically realistic simulations of biochemical systems require incorporating all of these phenomena into a coherent mathematical description. Several applications to physiological systems are demonstrated based on this coherent simulation framework. PMID:19216922

Thermodynamic aspects of information transfer in complex dynamical systems

NASA Astrophysics Data System (ADS)

Cafaro, Carlo; Ali, Sean Alan; Giffin, Adom

2016-02-01

From the Horowitz-Esposito stochastic thermodynamical description of information flows in dynamical systems [J. M. Horowitz and M. Esposito, Phys. Rev. X 4, 031015 (2014), 10.1103/PhysRevX.4.031015], it is known that while the second law of thermodynamics is satisfied by a joint system, the entropic balance for the subsystems is adjusted by a term related to the mutual information exchange rate between the two subsystems. In this article, we present a quantitative discussion of the conceptual link between the Horowitz-Esposito analysis and the Liang-Kleeman work on information transfer between dynamical system components [X. S. Liang and R. Kleeman, Phys. Rev. Lett. 95, 244101 (2005), 10.1103/PhysRevLett.95.244101]. In particular, the entropic balance arguments employed in the two approaches are compared. Notwithstanding all differences between the two formalisms, our work strengthens the Liang-Kleeman heuristic balance reasoning by showing its formal analogy with the recent Horowitz-Esposito thermodynamic balance arguments.

Thermodynamics, stability and Hawking-Page transition of Kerr black holes from Rényi statistics

NASA Astrophysics Data System (ADS)

Czinner, Viktor G.; Iguchi, Hideo

2017-12-01

Thermodynamics of rotating black holes described by the Rényi formula as equilibrium and zeroth law compatible entropy function is investigated. We show that similarly to the standard Boltzmann approach, isolated Kerr black holes are stable with respect to axisymmetric perturbations in the Rényi model. On the other hand, when the black holes are surrounded by a bath of thermal radiation, slowly rotating black holes can also be in stable equilibrium with the heat bath at a fixed temperature, in contrast to the Boltzmann description. For the question of possible phase transitions in the system, we show that a Hawking-Page transition and a first order small black hole/large black hole transition occur, analogous to the picture of rotating black holes in AdS space. These results confirm the similarity between the Rényi-asymptotically flat and Boltzmann-AdS approaches to black hole thermodynamics in the rotating case as well. We derive the relations between the thermodynamic parameters based on this correspondence.

Science and Mathematics

ERIC Educational Resources Information Center

Redlich, Otto

1972-01-01

The foundation of science, and of thermodynamics in particular, can be developed cogently and without arbitrariness. The goal of science, description of nature, is externally given; it requires a set of basic concepts as indispensable tools. Mathematics has no similar externally given goal. (Author/TS)

Multi-source and ontology-based retrieval engine for maize mutant phenotypes

PubMed Central

Green, Jason M.; Harnsomburana, Jaturon; Schaeffer, Mary L.; Lawrence, Carolyn J.; Shyu, Chi-Ren

2011-01-01

Model Organism Databases, including the various plant genome databases, collect and enable access to massive amounts of heterogeneous information, including sequence data, gene product information, images of mutant phenotypes, etc, as well as textual descriptions of many of these entities. While a variety of basic browsing and search capabilities are available to allow researchers to query and peruse the names and attributes of phenotypic data, next-generation search mechanisms that allow querying and ranking of text descriptions are much less common. In addition, the plant community needs an innovative way to leverage the existing links in these databases to search groups of text descriptions simultaneously. Furthermore, though much time and effort have been afforded to the development of plant-related ontologies, the knowledge embedded in these ontologies remains largely unused in available plant search mechanisms. Addressing these issues, we have developed a unique search engine for mutant phenotypes from MaizeGDB. This advanced search mechanism integrates various text description sources in MaizeGDB to aid a user in retrieving desired mutant phenotype information. Currently, descriptions of mutant phenotypes, loci and gene products are utilized collectively for each search, though expansion of the search mechanism to include other sources is straightforward. The retrieval engine, to our knowledge, is the first engine to exploit the content and structure of available domain ontologies, currently the Plant and Gene Ontologies, to expand and enrich retrieval results in major plant genomic databases. Database URL: http:www.PhenomicsWorld.org/QBTA.php PMID:21558151

The CSB Incident Screening Database: description, summary statistics and uses.

PubMed

Gomez, Manuel R; Casper, Susan; Smith, E Allen

2008-11-15

This paper briefly describes the Chemical Incident Screening Database currently used by the CSB to identify and evaluate chemical incidents for possible investigations, and summarizes descriptive statistics from this database that can potentially help to estimate the number, character, and consequences of chemical incidents in the US. The report compares some of the information in the CSB database to roughly similar information available from databases operated by EPA and the Agency for Toxic Substances and Disease Registry (ATSDR), and explores the possible implications of these comparisons with regard to the dimension of the chemical incident problem. Finally, the report explores in a preliminary way whether a system modeled after the existing CSB screening database could be developed to serve as a national surveillance tool for chemical incidents.

Understanding AlN Obtaining Through Computational Thermodynamics Combined with Experimental Investigation

NASA Astrophysics Data System (ADS)

Florea, R. M.

2017-06-01

Basic material concept, technology and some results of studies on aluminum matrix composite with dispersive aluminum nitride reinforcement was shown. Studied composites were manufactured by „in situ” technique. Aluminum nitride (AlN) has attracted large interest recently, because of its high thermal conductivity, good dielectric properties, high flexural strength, thermal expansion coefficient matches that of Si and its non-toxic nature, as a suitable material for hybrid integrated circuit substrates. AlMg alloys are the best matrix for AlN obtaining. Al2O3-AlMg, AlN-Al2O3, and AlN-AlMg binary diagrams were thermodynamically modelled. The obtained Gibbs free energies of components, solution parameters and stoichiometric phases were used to build a thermodynamic database of AlN- Al2O3-AlMg system. Obtaining of AlN with Liquid-phase of AlMg as matrix has been studied and compared with the thermodynamic results. The secondary phase microstructure has a significant effect on the final thermal conductivity of the obtained AlN. Thermodynamic modelling of AlN-Al2O3-AlMg system provided an important basis for understanding the obtaining behavior and interpreting the experimental results.

Advancing viral RNA structure prediction: measuring the thermodynamics of pyrimidine-rich internal loops

PubMed Central

Phan, Andy; Mailey, Katherine; Saeki, Jessica; Gu, Xiaobo

2017-01-01

Accurate thermodynamic parameters improve RNA structure predictions and thus accelerate understanding of RNA function and the identification of RNA drug binding sites. Many viral RNA structures, such as internal ribosome entry sites, have internal loops and bulges that are potential drug target sites. Current models used to predict internal loops are biased toward small, symmetric purine loops, and thus poorly predict asymmetric, pyrimidine-rich loops with >6 nucleotides (nt) that occur frequently in viral RNA. This article presents new thermodynamic data for 40 pyrimidine loops, many of which can form UU or protonated CC base pairs. Uracil and protonated cytosine base pairs stabilize asymmetric internal loops. Accurate prediction rules are presented that account for all thermodynamic measurements of RNA asymmetric internal loops. New loop initiation terms for loops with >6 nt are presented that do not follow previous assumptions that increasing asymmetry destabilizes loops. Since the last 2004 update, 126 new loops with asymmetry or sizes greater than 2 × 2 have been measured. These new measurements significantly deepen and diversify the thermodynamic database for RNA. These results will help better predict internal loops that are larger, pyrimidine-rich, and occur within viral structures such as internal ribosome entry sites. PMID:28213527

Databases: Beyond the Basics.

ERIC Educational Resources Information Center

Whittaker, Robert

This presented paper offers an elementary description of database characteristics and then provides a survey of databases that may be useful to the teacher and researcher in Slavic and East European languages and literatures. The survey focuses on commercial databases that are available, usable, and needed. Individual databases discussed include:…

Format( )MEDIC( )Input

NASA Astrophysics Data System (ADS)

Foster, K.

1994-09-01

This document is a description of a computer program called Format( )MEDIC( )Input. The purpose of this program is to allow the user to quickly reformat wind velocity data in the Model Evaluation Database (MEDb) into a reasonable 'first cut' set of MEDIC input files (MEDIC.nml, StnLoc.Met, and Observ.Met). The user is cautioned that these resulting input files must be reviewed for correctness and completeness. This program will not format MEDb data into a Problem Station Library or Problem Metdata File. A description of how the program reformats the data is provided, along with a description of the required and optional user input and a description of the resulting output files. A description of the MEDb is not provided here but can be found in the RAS Division Model Evaluation Database Description document.

Relational Database for the Geology of the Northern Rocky Mountains - Idaho, Montana, and Washington

USGS Publications Warehouse

Causey, J. Douglas; Zientek, Michael L.; Bookstrom, Arthur A.; Frost, Thomas P.; Evans, Karl V.; Wilson, Anna B.; Van Gosen, Bradley S.; Boleneus, David E.; Pitts, Rebecca A.

2008-01-01

A relational database was created to prepare and organize geologic map-unit and lithologic descriptions for input into a spatial database for the geology of the northern Rocky Mountains, a compilation of forty-three geologic maps for parts of Idaho, Montana, and Washington in U.S. Geological Survey Open File Report 2005-1235. Not all of the information was transferred to and incorporated in the spatial database due to physical file limitations. This report releases that part of the relational database that was completed for that earlier product. In addition to descriptive geologic information for the northern Rocky Mountains region, the relational database contains a substantial bibliography of geologic literature for the area. The relational database nrgeo.mdb (linked below) is available in Microsoft Access version 2000, a proprietary database program. The relational database contains data tables and other tables used to define terms, relationships between the data tables, and hierarchical relationships in the data; forms used to enter data; and queries used to extract data.

Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches

NASA Astrophysics Data System (ADS)

Li, Ruihuan; Lu, Song; Kim, Dongyoo; Schönecker, Stephan; Zhao, Jijun; Kwon, Se Kyun; Vitos, Levente

2016-10-01

The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the ‘pseudo-interfacial energy’ that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (Al, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches.

Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches.

PubMed

Li, Ruihuan; Lu, Song; Kim, Dongyoo; Schönecker, Stephan; Zhao, Jijun; Kwon, Se Kyun; Vitos, Levente

2016-10-05

The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the 'pseudo-interfacial energy' that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (Al, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches.

Thermodynamic forces in coarse-grained simulations

NASA Astrophysics Data System (ADS)

Noid, William

Atomically detailed molecular dynamics simulations have profoundly advanced our understanding of the structure and interactions in soft condensed phases. Nevertheless, despite dramatic advances in the methodology and resources for simulating atomically detailed models, low-resolution coarse-grained (CG) models play a central and rapidly growing role in science. CG models not only empower researchers to investigate phenomena beyond the scope of atomically detailed simulations, but also to precisely tailor models for specific phenomena. However, in contrast to atomically detailed simulations, which evolve on a potential energy surface, CG simulations should evolve on a free energy surface. Therefore, the forces in CG models should reflect the thermodynamic information that has been eliminated from the CG configuration space. As a consequence of these thermodynamic forces, CG models often demonstrate limited transferability and, moreover, rarely provide an accurate description of both structural and thermodynamic properties. In this talk, I will present a framework that clarifies the origin and impact of these thermodynamic forces. Additionally, I will present computational methods for quantifying these forces and incorporating their effects into CG MD simulations. As time allows, I will demonstrate applications of this framework for liquids, polymers, and interfaces. We gratefully acknowledge the support of the National Science Foundation via CHE 1565631.

Cloud Chemistry of Fallout Formation

DTIC Science & Technology

1968-01-31

SILICATES ....... 19 LEACHING STUDIES ..... ............................ 26 HIGH-TEMPERATURE MASS SPECTROMETRY ............... 31 Rare-Earth Oxide ...reactions between technetium oxides ................. 39 TABLES 1 . Small Boy particle size-weight fraction description (each particle size fraction...29 9. Rare-earth oxide thermodynamics (Reaction 15) ............... 32 10. Enthalpies for gas-phase reactions

Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system

DOE PAGES

Gheno, Thomas; Liu, Xuan L.; Lindwall, Greta; ...

2015-09-21

In this study, a thermodynamic database for the Al–Co–Cr–Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using experimental phase equilibrium data obtained by electron probe micro-analysis and x-ray diffraction analysis of NiCoCrAlY alloys spanning a wide compositional range, after annealing at 900 °C, 1100 °C and 1200 °C, and water quenching. These temperatures are relevant to oxidation and corrosion resistant MCrAlY coatings, where M corresponds to some combination of nickel and cobalt. Comparisons of calculated and measured phase compositions show excellent agreement for themore » β–γ equilibrium, and good agreement for three-phase β–γ–σ and β–γ–α equilibria. An extensive comparison with existing Ni-base databases (TCNI6, TTNI8, NIST) is presented in terms of phase compositions.« less

The Aerospace Database data element dictionary with issues and recommendations from the meetings of July 24-25, August 13-14, and September 24-25, 1991

NASA Technical Reports Server (NTRS)

1991-01-01

The present volume contains descriptions of the individual fields (data elements) which comprise the bibliographic records of the Aerospace Database. Indexes by field name and field mnemonic are provided. In addition, the issues and recommendations defined by the NASA STI Database Upgrade Working Group are included as annotations to the individual field descriptions and are listed at the end of the volume. The activities of the Working Group were initiated by the NASA STI Program Coordinating Council as part of an effort to improve overall database quality.

ITER L-mode confinement database

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaye, S.M.

This paper describes the content of an L-mode database that has been compiled with data from Alcator C-Mod, ASDEX, DIII, DIII-D, FTU, JET, JFT-2M, JT-60, PBX-M, PDX, T-10, TEXTOR, TFTR, and Tore-Supra. The database consists of a total of 2938 entries, 1881 of which are in the L-phase while 922 are ohmically heated only (OH). Each entry contains up to 95 descriptive parameters, including global and kinetic information, machine conditioning, and configuration. The paper presents a description of the database and the variables contained therein, and it also presents global and thermal scalings along with predictions for ITER.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herman, Michael F.; Currier, Robert Patrick; Clegg, Samuel M.

The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born–Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this paper, the intermolecular dipole–dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born–Oppenheimer surface. Finally, the analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologuemore » thermodynamics.« less

The photon gas formulation of thermal radiation

NASA Technical Reports Server (NTRS)

Ried, R. C., Jr.

1975-01-01

A statistical consideration of the energy, the linear momentum, and the angular momentum of the photons that make up a thermal radiation field was presented. A general nonequilibrium statistical thermodynamics approach toward a macroscopic description of thermal radiation transport was developed and then applied to the restricted equilibrium statistical thermostatics derivation of the energy, linear momentum, and intrinsic angular momentum equations for an isotropic photon gas. A brief treatment of a nonisotropic photon gas, as an example of the results produced by the nonequilibrium statistical thermodynamics approach, was given. The relativistic variation of temperature and the invariance of entropy were illustrated.

Fluid dynamic and thermodynamic analysis of a model pertaining to cryogenic fluid management in low gravity environments for a system with dynamically induced settling

NASA Technical Reports Server (NTRS)

Rios, J.

1982-01-01

The settling behavior of the liquid and gaseous phases of a fluid in a propellant and in a zero-g environment, when such settling is induced through the use of a dynamic device, in this particular case, a helical screw was studied. Particular emphasis was given to: (1) the description of a fluid mechanics model which seems applicable to the system under consideration, (2) a First Law of Thermodynamics analysis of the system, and (3) a discussion of applicable scaling rules.

Non-equilibrium simulation of CH4 production through the depressurization method from gas hydrate reservoirs

NASA Astrophysics Data System (ADS)

Qorbani, Khadijeh; Kvamme, Bjørn

2016-04-01

Natural gas hydrates (NGHs) in nature are formed from various hydrate formers (i.e. aqueous, gas, and adsorbed phases). As a result, due to Gibbs phase rule and the combined first and second laws of thermodynamics CH4-hydrate cannot reach thermodynamic equilibrium in real reservoir conditions. CH4 is the dominant component in NGH reservoirs. It is formed as a result of biogenic degradation of biological material in the upper few hundred meters of subsurface. It has been estimated that the amount of fuel-gas reserve in NGHs exceed the total amount of fossil fuel explored until today. Thus, these reservoirs have the potential to satisfy the energy requirements of the future. However, released CH4 from dissociated NGHs could find its way to the atmosphere and it is a far more aggressive greenhouse gas than CO2, even though its life-time is shorter. Lack of reliable field data makes it difficult to predict the production potential, as well as safety of CH4 production from NGHs. Computer simulations can be used as a tool to investigate CH4 production through different scenarios. Most hydrate simulators within academia and industry treat hydrate phase transitions as an equilibrium process and those which employ the kinetic approach utilize simple laboratory data in their models. Furthermore, it is typical to utilize a limited thermodynamic description where only temperature and pressure projections are considered. Another widely used simplification is to assume only a single route for the hydrate phase transitions. The non-equilibrium nature of hydrate indicates a need for proper kinetic models to describe hydrate dissociation and reformation in the reservoir with respect to thermodynamics variables, CH4 mole-fraction, pressure and temperature. The RetrasoCodeBright (RCB) hydrate simulator has previously been extended to model CH4-hydrate dissociation towards CH4 gas and water. CH4-hydrate is added to the RCB data-base as a pseudo mineral. Phase transitions are treated as non-equilibrium processes under local constraint of mass and heat fluxes. In this work, we have extended RCB by adding another route for dissociation or reformation of CH4-hydrate towards CH4 into the aqueous phase and water. CH4-hydrate formation and dissociation is resolved by looking at supersaturation and undersaturation with respect to thermodynamics variables. Hydrate instability due to undersaturation of CH4 in the contacting water phase is also considered. A complete non-equilibrium thermodynamic package, developed in-house, was combined with RCB to account for competing phase transitions by considering the minimization of Gibb's free energy. The energy differences were calculated from variations in chemical potentials of hydrate and hydrate formers. Mass transport, heat transport and non-equilibrium thermodynamic effects were implemented through classical nucleation theory to model the kinetic rate of hydrate phase transitions. To illustrate our implementations we ran simulations covering time-spans in the order of hundred years. CH4 production was modelled using the depressurization method, where we employed the Messoyakha field data. We discuss our implementations, as well as results obtained from simulations utilizing our modifications.

Communication: Non-Hadwiger terms in morphological thermodynamics of fluids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hansen-Goos, Hendrik, E-mail: hendrik.hansen-goos@uni-tuebingen.de

We demonstrate that the Hadwiger form of the free energy of a fluid in contact with a wall is insufficient to describe the low-density behavior of a hard-sphere fluid. This implies that morphological thermodynamics of the hard-sphere fluid is an approximate theory if only four geometric measures are included. In order to quantify deviations from the Hadwiger form we extend standard fundamental measure theory of the bulk fluid by introducing additional scaled-particle variables which allow for the description of non-Hadwiger coefficients. The theory is in excellent agreement with recent computer simulations. The fact that the leading non-Hadwiger coefficient is onemore » order of magnitude smaller than the smallest Hadwiger coefficient lends confidence to the numerous results that have been previously obtained within standard morphological thermodynamics.« less

Additional strange hadrons from QCD thermodynamics and strangeness freezeout in heavy ion collisions.

PubMed

Bazavov, A; Ding, H-T; Hegde, P; Kaczmarek, O; Karsch, F; Laermann, E; Maezawa, Y; Mukherjee, Swagato; Ohno, H; Petreczky, P; Schmidt, C; Sharma, S; Soeldner, W; Wagner, M

2014-08-15

We compare lattice QCD results for appropriate combinations of net strangeness fluctuations and their correlations with net baryon number fluctuations with predictions from two hadron resonance gas (HRG) models having different strange hadron content. The conventionally used HRG model based on experimentally established strange hadrons fails to describe the lattice QCD results in the hadronic phase close to the QCD crossover. Supplementing the conventional HRG with additional, experimentally uncharted strange hadrons predicted by quark model calculations and observed in lattice QCD spectrum calculations leads to good descriptions of strange hadron thermodynamics below the QCD crossover. We show that the thermodynamic presence of these additional states gets imprinted in the yields of the ground-state strange hadrons leading to a systematic 5-8 MeV decrease of the chemical freeze-out temperatures of ground-state strange baryons.

Holographic heat engines

NASA Astrophysics Data System (ADS)

Johnson, Clifford V.

2014-10-01

It is shown that in theories of gravity where the cosmological constant is considered a thermodynamic variable, it is natural to use black holes as heat engines. Two examples are presented in detail using AdS charged black holes as the working substance. We notice that for static black holes, the maximally efficient traditional Carnot engine is also a Stirling engine. The case of negative cosmological constant supplies a natural realization of these engines in terms of the field theory description of the fluids to which they are holographically dual. We first propose a precise picture of how the traditional thermodynamic dictionary of holography is extended when the cosmological constant is dynamical and then conjecture that the engine cycles can be performed by using renormalization group flow. We speculate about the existence of a natural dual field theory counterpart to the gravitational thermodynamic volume.

A thermodynamic-like characterization of Colombia’s presidential elections in 2010, and a comparison with other Latin American countries

NASA Astrophysics Data System (ADS)

Campos, Diógenes

2011-05-01

A thermodynamic-like characterization of Colombia’s presidential election is presented. We assume that the electoral system consists of citizens embedded in a political environment, and that this environment can be considered as an information bath characterized by the entropic parameter q ( q∈[0,∞]). First, for q=1, the electoral outcomes of 2010 are translated into a set of probabilities (relative frequencies of the events) P={P1,P2,…,PN}, with N possible independent results. Then, for 0≤q<∞, the electoral system is characterized by using the thermodynamic-like method for probabilistic systems proposed in a previous article. Some general considerations of the macro-description of a probabilistic system and a comparison of presidential elections in five countries are also included.

Operational methods of thermodynamics. Volume 1 - Temperature measurement

NASA Astrophysics Data System (ADS)

Eder, F. X.

The principles of thermometry are examined, taking into account the concept of temperature, the Kelvin scale, the statistical theory of heat, negative absolute temperatures, the thermodynamic temperature scale, the thermodynamic temperature scale below 1 K, noise thermometry, temperature scales based on black-body radiation, acoustical thermometry, and the International Practical Temperature Scale 1968. Aspects of practical temperature measurement are discussed, giving attention to thermometers based on the expansion of a gas or a liquid, instruments utilizing the relative thermal expansion of two different metals, devices measuring the vapor pressure of a liquid, thermocouples, resistance thermometers, radiation pyrometers of various types, instruments utilizing the temperature dependence of a number of material characteristics, devices for temperature control, thermometer calibration, and aspects of thermometer installation and inertia. A description is presented of the approaches employed for the measurement of low temperatures.

Controlled cellular energy conversion in brown adipose tissue thermogenesis

NASA Technical Reports Server (NTRS)

Horowitz, J. M.; Plant, R. E.

1978-01-01

Brown adipose tissue serves as a model system for nonshivering thermogenesis (NST) since a) it has as a primary physiological function the conversion of chemical energy to heat; and b) preliminary data from other tissues involved in NST (e.g., muscle) indicate that parallel mechanisms may be involved. Now that biochemical pathways have been proposed for brown fat thermogenesis, cellular models consistent with a thermodynamic representation can be formulated. Stated concisely, the thermogenic mechanism in a brown fat cell can be considered as an energy converter involving a sequence of cellular events controlled by signals over the autonomic nervous system. A thermodynamic description for NST is developed in terms of a nonisothermal system under steady-state conditions using network thermodynamics. Pathways simulated include mitochondrial ATP synthesis, a Na+/K+ membrane pump, and ionic diffusion through the adipocyte membrane.

Thermodynamic modeling and experimental validation of the Fe-Al-Ni-Cr-Mo alloy system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teng, Zhenke; Zhang, F; Miller, Michael K

2012-01-01

NiAl-type precipitate-strengthened ferritic steels have been known as potential materials for the steam turbine applications. In this study, thermodynamic descriptions of the B2-NiAl type nano-scaled precipitates and body-centered-cubic (BCC) Fe matrix phase for four alloys based on the Fe-Al-Ni-Cr-Mo system were developed as a function of the alloy composition at the aging temperature. The calculated phase structure, composition, and volume fraction were validated by the experimental investigations using synchrotron X-ray diffraction and atom probe tomography. With the ability to accurately predict the key microstructural features related to the mechanical properties in a given alloy system, the established thermodynamic model inmore » the current study may significantly accelerate the alloy design process of the NiAl-strengthened ferritic steels.« less

An efficient and general approach for implementing thermodynamic phase equilibria information in geophysical and geodynamic studies

NASA Astrophysics Data System (ADS)

Afonso, Juan Carlos; Zlotnik, Sergio; Díez, Pedro

2015-10-01

We present a flexible, general, and efficient approach for implementing thermodynamic phase equilibria information (in the form of sets of physical parameters) into geophysical and geodynamic studies. The approach is based on Tensor Rank Decomposition methods, which transform the original multidimensional discrete information into a separated representation that contains significantly fewer terms, thus drastically reducing the amount of information to be stored in memory during a numerical simulation or geophysical inversion. Accordingly, the amount and resolution of the thermodynamic information that can be used in a simulation or inversion increases substantially. In addition, the method is independent of the actual software used to obtain the primary thermodynamic information, and therefore, it can be used in conjunction with any thermodynamic modeling program and/or database. Also, the errors associated with the decomposition procedure are readily controlled by the user, depending on her/his actual needs (e.g., preliminary runs versus full resolution runs). We illustrate the benefits, generality, and applicability of our approach with several examples of practical interest for both geodynamic modeling and geophysical inversion/modeling. Our results demonstrate that the proposed method is a competitive and attractive candidate for implementing thermodynamic constraints into a broad range of geophysical and geodynamic studies. MATLAB implementations of the method and examples are provided as supporting information and can be downloaded from the journal's website.

10 CFR Appendix A to Part 605 - The Energy Research Program Office Descriptions

Code of Federal Regulations, 2010 CFR

2010-01-01

... inorganic chemistry; chemical physics; atomic physics; photochemistry; radiation chemistry; thermodynamics... is comprised of the subfields metallurgy, ceramics, solid state physics, materials chemistry, and... listed below. (a) Applied Plasma Physics (APP) This Division seeks to develop that body of physics...

Patent Databases. . .A Survey of What Is Available from DIALOG, Questel, SDC, Pergamon and INPADOC.

ERIC Educational Resources Information Center

Kulp, Carol S.

1984-01-01

Presents survey of two groups of databases covering patent literature: patent literature only and general literature that includes patents relevant to subject area of database. Description of databases and comparison tables for patent and general databases (cost, country coverage, years covered, update frequency, file size, and searchable data…

Direct waste heat recovery via thermoelectric materials - chosen issues of the thermodynamic description

NASA Astrophysics Data System (ADS)

Kolasiński, Piotr; Kolasińska, Ewa

2016-02-01

The effective waste heat recovery is one of the present-day challenges in the industry and power engineering. The energy systems dedicated for waste heat conversion into electricity are usually characterized by low efficiency and are complicated in the design. The possibility of waste heat recovery via thermoelectric materials may be an interesting alternative to the currently used technologies. In particular, due to their material characteristics, conducting polymers may be competitive when compared with the power machinery and equipment. These materials can be used in a wide range of the geometries e.g. the bulk products, thin films, pristine form or composites and the others. In this article, the authors present selected issues related to the mathematical and thermodynamic description of the heat transfer processes in the thermoelectric materials dedicated for the waste heat recovery. The link of these models with electrical properties of the material and a material solution based on a conducting polymer have also been presented in this paper.

Critical radius in the organisation of synuclein-alpha interacting protein in living cells

NASA Astrophysics Data System (ADS)

Narayanan, Arjun; Meriin, Anatoli; Sherman, Michael; Cisse, Ibrahim

We report a super-resolution imaging study of protein aggregation in the living cell. Focusing on the aggregation of the Parkinsons's disease linked Synuclein-alpha interacting protein, we found and characterized sub-diffraction aggregates in healthy cells and studied the progression of these aggregates in stressed cells. Our results allowed us to establish the aggregation process as amenable to a simple physical description - the well-established thermodynamics of condensation phenomena. This description turned out to be both robust and useful. Not only did the distribution of aggregate sizes fit exceedingly well to the thermodynamic predictions in all tested conditions, but its evolving shape under pharmacological and genetic perturbations correlated intuitively with predictions from cell biology. The picture emerging from measurements in different genetic and pharmacological states is a view of protein aggregate size distribution as resulting from a non-equilibrium steady state maintained - even in healthy cells - with continuous and concurrent aggregate production and clearance.

Probing free jet expansions of supercritical fluids

NASA Astrophysics Data System (ADS)

Christen, W.; Rademann, K.

2009-10-01

Attempting to improve the comprehension of supersonic molecular beams at elevated pressures we present a comparative study of thermodynamic descriptions of the terminal flow velocity in free jet expansions. As model system we choose carbon dioxide due to its widespread utilization in supercritical fluid technology. Numerical results for the thermodynamic quantities are obtained using a high accuracy equation of state explicit in the Helmholtz free energy. The influence of pressure and temperature on the beam velocity is investigated for a broad range of stagnation conditions. A consistent physical picture is obtained for calculations employing the initial and final molar enthalpies, while enormous discrepancies are found for descriptions based on the molar isobaric heat capacity or the heat capacity ratio. The deviations are particularly pronounced at the gas-liquid phase transition and in the vicinity of the critical point and can be related to the diverse assumptions of ideal gas behavior. It is shown that computations using real fluid enthalpies permit to assess the fraction of condensation in supersonic jets.

Advanced transportation system studies. Alternate propulsion subsystem concepts: Propulsion database

NASA Technical Reports Server (NTRS)

Levack, Daniel

1993-01-01

The Advanced Transportation System Studies alternate propulsion subsystem concepts propulsion database interim report is presented. The objective of the database development task is to produce a propulsion database which is easy to use and modify while also being comprehensive in the level of detail available. The database is to be available on the Macintosh computer system. The task is to extend across all three years of the contract. Consequently, a significant fraction of the effort in this first year of the task was devoted to the development of the database structure to ensure a robust base for the following years' efforts. Nonetheless, significant point design propulsion system descriptions and parametric models were also produced. Each of the two propulsion databases, parametric propulsion database and propulsion system database, are described. The descriptions include a user's guide to each code, write-ups for models used, and sample output. The parametric database has models for LOX/H2 and LOX/RP liquid engines, solid rocket boosters using three different propellants, a hybrid rocket booster, and a NERVA derived nuclear thermal rocket engine.

The Primate Life History Database: A unique shared ecological data resource

PubMed Central

Strier, Karen B.; Altmann, Jeanne; Brockman, Diane K.; Bronikowski, Anne M.; Cords, Marina; Fedigan, Linda M.; Lapp, Hilmar; Liu, Xianhua; Morris, William F.; Pusey, Anne E.; Stoinski, Tara S.; Alberts, Susan C.

2011-01-01

Summary The importance of data archiving, data sharing, and public access to data has received considerable attention. Awareness is growing among scientists that collaborative databases can facilitate these activities.We provide a detailed description of the collaborative life history database developed by our Working Group at the National Evolutionary Synthesis Center (NESCent) to address questions about life history patterns and the evolution of mortality and demographic variability in wild primates.Examples from each of the seven primate species included in our database illustrate the range of data incorporated and the challenges, decision-making processes, and criteria applied to standardize data across diverse field studies. In addition to the descriptive and structural metadata associated with our database, we also describe the process metadata (how the database was designed and delivered) and the technical specifications of the database.Our database provides a useful model for other researchers interested in developing similar types of databases for other organisms, while our process metadata may be helpful to other groups of researchers interested in developing databases for other types of collaborative analyses. PMID:21698066

Understanding youthful risk taking and driving : database report

DOT National Transportation Integrated Search

1995-11-01

This report catalogs national databases that contain information about adolescents and risk taking behaviors. It contains descriptions of the major areas, unique characteristics, and risk-related aspects of each database. Detailed information is prov...

Understanding Youthful Risk Taking and Driving: Database Report

DOT National Transportation Integrated Search

1995-11-01

This report catalogs national databases that contain information about adolescents and risk taking behaviors. It contains descriptions of the major areas, unique characteristics, and risk-related aspects of each database. Detailed information is prov...

Prediction of precipitate evolution and martensite transformation in Ti-Ni-Cu shape memory alloys by computational thermodynamics

NASA Astrophysics Data System (ADS)

Povoden-Karadeniz, A.; Cirstea, D. C.; Kozeschnik, E.

2016-04-01

Ti-50Ni to Ti-55Ni (at.%) can be termed as the pioneer of shape memory alloys (SMA). Intermetallic precipitates play an important role for strengthening. Their influence on the start temperature of the martensitic transformation is a crucial property for the shape memory effect. Efforts for increasing the martensite start temperature include replacement of a part of Ni atoms by Cu. The influence of Cu-addition to Ti-Ni SMA on T0- temperatures and the character of the austenite-martensite transformation is evaluated using a new thermodynamic database for the Ti-Ni-system extended by Cu. Trends of precipitation of intermetallic phases are simulated by combining the assessed thermodynamics of the Ti-Ni-Cu system with assessed diffusion mobility data and kinetic models, as implemented in the solid-state transformation software MatCalc and are presented in the form of time-temperature-precipitation diagrams. Thermodynamic equilibrium considerations, complemented by predictive thermo-kinetic precipitation simulation, facilitates SMA alloy design and definition of optimized aging conditions.

Use of Thermodynamic Modeling for Selection of Electrolyte for Electrorefining of Magnesium from Aluminum Alloy Melts

NASA Astrophysics Data System (ADS)

Gesing, Adam J.; Das, Subodh K.

2017-02-01

With United States Department of Energy Advanced Research Project Agency funding, experimental proof-of-concept was demonstrated for RE-12TM electrorefining process of extraction of desired amount of Mg from recycled scrap secondary Al molten alloys. The key enabling technology for this process was the selection of the suitable electrolyte composition and operating temperature. The selection was made using the FactSage thermodynamic modeling software and the light metal, molten salt, and oxide thermodynamic databases. Modeling allowed prediction of the chemical equilibria, impurity contents in both anode and cathode products, and in the electrolyte. FactSage also provided data on the physical properties of the electrolyte and the molten metal phases including electrical conductivity and density of the molten phases. Further modeling permitted selection of electrode and cell construction materials chemically compatible with the combination of molten metals and the electrolyte.

Quantum heat engines and refrigerators: continuous devices.

PubMed

Kosloff, Ronnie; Levy, Amikam

2014-01-01

Quantum thermodynamics supplies a consistent description of quantum heat engines and refrigerators up to a single few-level system coupled to the environment. Once the environment is split into three (a hot, cold, and work reservoir), a heat engine can operate. The device converts the positive gain into power, with the gain obtained from population inversion between the components of the device. Reversing the operation transforms the device into a quantum refrigerator. The quantum tricycle, a device connected by three external leads to three heat reservoirs, is used as a template for engines and refrigerators. The equation of motion for the heat currents and power can be derived from first principles. Only a global description of the coupling of the device to the reservoirs is consistent with the first and second laws of thermodynamics. Optimization of the devices leads to a balanced set of parameters in which the couplings to the three reservoirs are of the same order and the external driving field is in resonance. When analyzing refrigerators, one needs to devote special attention to a dynamical version of the third law of thermodynamics. Bounds on the rate of cooling when Tc→0 are obtained by optimizing the cooling current. All refrigerators as Tc→0 show universal behavior. The dynamical version of the third law imposes restrictions on the scaling as Tc→0 of the relaxation rate γc and heat capacity cV of the cold bath.

Determining Planetary Temperatures with the Stefan-Boltzmann Law

ERIC Educational Resources Information Center

LoPresto, Michael C.; Hagoort, Nichole

2011-01-01

What follows is a description of several activities involving the Stefan-Boltzmann radiation law that can provide laboratory experience beyond what is normally found in traditional introductory thermodynamics experiments on thermal expansion, specific heat, and heats of transformation. The activities also provide more extensive coverage of and…

From in silica to in silico: retention thermodynamics at solid-liquid interfaces.

PubMed

El Hage, Krystel; Bemish, Raymond J; Meuwly, Markus

2018-06-28

The dynamics of solvated molecules at the solid/liquid interface is essential for a molecular-level understanding for the solution thermodynamics in reversed phase liquid chromatography (RPLC). The heterogeneous nature of the systems and the competing intermolecular interactions makes solute retention in RPLC a surprisingly challenging problem which benefits greatly from modelling at atomistic resolution. However, the quality of the underlying computational model needs to be sufficiently accurate to provide a realistic description of the energetics and dynamics of systems, especially for solution-phase simulations. Here, the retention thermodynamics and the retention mechanism of a range of benzene-derivatives in C18 stationary-phase chains in contact with water/methanol mixtures is studied using point charge (PC) and multipole (MTP) electrostatic models. The results demonstrate that free energy simulations with a faithful MTP representation of the computational model provide quantitative and molecular level insight into the thermodynamics of adsorption/desorption in chromatographic systems while a conventional PC representation fails in doing so. This provides a rational basis to develop more quantitative and validated models for the optimization of separation systems.

Temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids.

PubMed

Chua, Y Z; Zorn, R; Holderer, O; Schmelzer, J W P; Schick, C; Donth, E

2017-03-14

The aim of this paper is to decide which of the two possible thermodynamic expressions for the cooperativity length in glass forming liquids is the correct one. In the derivation of these two expressions, the occurrence of temperature fluctuations in the considered nanoscale subsystems is either included or neglected. Consequently, our analysis gives also an answer to the widely discussed problem whether temperature fluctuations have to be generally accounted for in thermodynamics or not. To this end, the characteristic length-scales at equal times and temperatures for propylene glycol were determined independently from AC calorimetry in both the above specified ways and from quasielastic neutron scattering (QENS), and compared. The result shows that the cooperative length determined from QENS coincides most consistently with the cooperativity length determined from AC calorimetry measurements for the case that the effect of temperature fluctuations is incorporated in the description. This conclusion indicates that-accounting for temperature fluctuations-the characteristic length can be derived by thermodynamic considerations from the specific parameters of the liquid at glass transition and that temperature does fluctuate in small systems.

Modeling the Hydrogen Solubility in Liquid Aluminum Alloys

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe; Chartrand, Patrice

2010-08-01

The modeling of hydrogen solubility in multicomponent Al-(Li, Mg, Cu, and Si) liquid phase has been performed with a thermodynamic approach using the modified quasichemical model with the pair approximation (MQMPA). All hydrogen solubility data available in literature was assessed critically to obtain the binary parameters of the MQMPA model for the Al-H, Li-H, Mg-H, Cu-H, Zn-H, and Si-H melts. For the Li-H system, a new thermodynamic description of the stable solid lithium hydride was determined based on the c p found in literature. The thermodynamic model for the Al-Li system also was reassessed in this work to take into account the short-range ordering observed for this system. Built-in interpolation techniques allow the model to estimate the thermodynamic properties of the multicomponent liquid solution from the liquid model parameters of the lower order subsystems. A comparison of the calculated hydrogen solubility performed at various equilibrium conditions of temperature, pressure, and composition with the available experimental data found in the literature is presented in this work, as well as a comparison with some results from previous modeling.

Equilibrium econophysics: A unified formalism for neoclassical economics and equilibrium thermodynamics

NASA Astrophysics Data System (ADS)

Sousa, Tânia; Domingos, Tiago

2006-11-01

We develop a unified conceptual and mathematical structure for equilibrium econophysics, i.e., the use of concepts and tools of equilibrium thermodynamics in neoclassical microeconomics and vice versa. Within this conceptual structure the results obtained in microeconomic theory are: (1) the definition of irreversibility in economic behavior; (2) the clarification that the Engel curve and the offer curve are not descriptions of real processes dictated by the maximization of utility at constant endowment; (3) the derivation of a relation between elasticities proving that economic elasticities are not all independent; (4) the proof that Giffen goods do not exist in a stable equilibrium; (5) the derivation that ‘economic integrability’ is equivalent to the generalized Le Chatelier principle and (6) the definition of a first order phase transition, i.e., a transition between separate points in the utility function. In thermodynamics the results obtained are: (1) a relation between the non-dimensional isothermal and adiabatic compressibilities and the increase or decrease in the thermodynamic potentials; (2) the distinction between mathematical integrability and optimization behavior and (3) the generalization of the Clapeyron equation.

Size-dependent pressure-induced amorphization: a thermodynamic panorama.

PubMed

Machon, Denis; Mélinon, Patrice

2015-01-14

Below a critical particle size, some pressurized compounds (e.g. TiO2, Y2O3, PbTe) undergo a crystal-to-amorphous transformation instead of a polymorphic transition. This effect reflects the greater propensity of nanomaterials for amorphization. In this work, a panorama of thermodynamic interpretations is given: first, a descriptive analysis based on the energy landscape concept gives a general comprehension of the balance between thermodynamics and kinetics to obtain an amorphous state. Then, a formal approach based on Gibbs energy to describe the thermodynamics and phase transitions in nanoparticles gives a basic explanation of size-dependent pressure-induced amorphization. The features of this transformation (amorphization occurs at pressures lower than the polymorphic transition pressure!) and the nanostructuration can be explained in an elaborated model based on the Ginzburg-Landau theory of phase transition and on percolation theory. It is shown that the crossover between polymorphic transition and amorphization is highly dependent on the defect density and interfacial energy, i.e., on the synthesis process. Their behavior at high pressure is a quality control test for the nanoparticles.

Temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids

NASA Astrophysics Data System (ADS)

Chua, Y. Z.; Zorn, R.; Holderer, O.; Schmelzer, J. W. P.; Schick, C.; Donth, E.

2017-03-01

The aim of this paper is to decide which of the two possible thermodynamic expressions for the cooperativity length in glass forming liquids is the correct one. In the derivation of these two expressions, the occurrence of temperature fluctuations in the considered nanoscale subsystems is either included or neglected. Consequently, our analysis gives also an answer to the widely discussed problem whether temperature fluctuations have to be generally accounted for in thermodynamics or not. To this end, the characteristic length-scales at equal times and temperatures for propylene glycol were determined independently from AC calorimetry in both the above specified ways and from quasielastic neutron scattering (QENS), and compared. The result shows that the cooperative length determined from QENS coincides most consistently with the cooperativity length determined from AC calorimetry measurements for the case that the effect of temperature fluctuations is incorporated in the description. This conclusion indicates that—accounting for temperature fluctuations—the characteristic length can be derived by thermodynamic considerations from the specific parameters of the liquid at glass transition and that temperature does fluctuate in small systems.

A two-phase theory for non-Newtonian suspensions

NASA Astrophysics Data System (ADS)

Varsakelis, Christos

In this talk, a continuum and thermodynamically consistent theory for macroscopic particles immersed in a non-Newtonian fluid is presented. According to the employed methodology, each phase of the mixture is treated as a thermodynamic system, endowed with its own set of thermodynamic and kinetic variables, and is required to separately satisfy the equations for the balance of mass, momentum and energy. As both constituents of the mixture are not simple fluids, additional degrees of freedom are introduced for the proper description of their thermodynamic state. A subsequent exploitation of the entropy inequality asserts that the accommodation of the complicated rheological characteristics of both phases requires a departure from a linear current-force relationship. For this reason, a subtle nonlinear representation of the stress tensors is employed. Importantly, the inclusion of additional degrees of freedom allows us to obtain a rate equation for the evolution of the volume fraction of the particulate phase. Following a delineation of the fundamentals of the proposed theory, the talk concludes with the presentation of some limiting cases that also serve as preliminary, sanity tests.

Advancing viral RNA structure prediction: measuring the thermodynamics of pyrimidine-rich internal loops.

PubMed

Phan, Andy; Mailey, Katherine; Saeki, Jessica; Gu, Xiaobo; Schroeder, Susan J

2017-05-01

Accurate thermodynamic parameters improve RNA structure predictions and thus accelerate understanding of RNA function and the identification of RNA drug binding sites. Many viral RNA structures, such as internal ribosome entry sites, have internal loops and bulges that are potential drug target sites. Current models used to predict internal loops are biased toward small, symmetric purine loops, and thus poorly predict asymmetric, pyrimidine-rich loops with >6 nucleotides (nt) that occur frequently in viral RNA. This article presents new thermodynamic data for 40 pyrimidine loops, many of which can form UU or protonated CC base pairs. Uracil and protonated cytosine base pairs stabilize asymmetric internal loops. Accurate prediction rules are presented that account for all thermodynamic measurements of RNA asymmetric internal loops. New loop initiation terms for loops with >6 nt are presented that do not follow previous assumptions that increasing asymmetry destabilizes loops. Since the last 2004 update, 126 new loops with asymmetry or sizes greater than 2 × 2 have been measured. These new measurements significantly deepen and diversify the thermodynamic database for RNA. These results will help better predict internal loops that are larger, pyrimidine-rich, and occur within viral structures such as internal ribosome entry sites. © 2017 Phan et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Development and Operation of a Database Machine for Online Access and Update of a Large Database.

ERIC Educational Resources Information Center

Rush, James E.

1980-01-01

Reviews the development of a fault tolerant database processor system which replaced OCLC's conventional file system. A general introduction to database management systems and the operating environment is followed by a description of the hardware selection, software processes, and system characteristics. (SW)

Tourism through Travel Club: A Database Project

ERIC Educational Resources Information Center

Pratt, Renée M. E.; Smatt, Cindi T.; Wynn, Donald E.

2017-01-01

This applied database exercise utilizes a scenario-based case study to teach the basics of Microsoft Access and database management in introduction to information systems and introduction to database course. The case includes background information on a start-up business (i.e., Carol's Travel Club), description of functional business requirements,…

Database Management Systems: New Homes for Migrating Bibliographic Records.

ERIC Educational Resources Information Center

Brooks, Terrence A.; Bierbaum, Esther G.

1987-01-01

Assesses bibliographic databases as part of visionary text systems such as hypertext and scholars' workstations. Downloading is discussed in terms of the capability to search records and to maintain unique bibliographic descriptions, and relational database management systems, file managers, and text databases are reviewed as possible hosts for…

Using Open Geographic Data to Generate Natural Language Descriptions for Hydrological Sensor Networks.

PubMed

Molina, Martin; Sanchez-Soriano, Javier; Corcho, Oscar

2015-07-03

Providing descriptions of isolated sensors and sensor networks in natural language, understandable by the general public, is useful to help users find relevant sensors and analyze sensor data. In this paper, we discuss the feasibility of using geographic knowledge from public databases available on the Web (such as OpenStreetMap, Geonames, or DBpedia) to automatically construct such descriptions. We present a general method that uses such information to generate sensor descriptions in natural language. The results of the evaluation of our method in a hydrologic national sensor network showed that this approach is feasible and capable of generating adequate sensor descriptions with a lower development effort compared to other approaches. In the paper we also analyze certain problems that we found in public databases (e.g., heterogeneity, non-standard use of labels, or rigid search methods) and their impact in the generation of sensor descriptions.

Using Open Geographic Data to Generate Natural Language Descriptions for Hydrological Sensor Networks

PubMed Central

Molina, Martin; Sanchez-Soriano, Javier; Corcho, Oscar

2015-01-01

Providing descriptions of isolated sensors and sensor networks in natural language, understandable by the general public, is useful to help users find relevant sensors and analyze sensor data. In this paper, we discuss the feasibility of using geographic knowledge from public databases available on the Web (such as OpenStreetMap, Geonames, or DBpedia) to automatically construct such descriptions. We present a general method that uses such information to generate sensor descriptions in natural language. The results of the evaluation of our method in a hydrologic national sensor network showed that this approach is feasible and capable of generating adequate sensor descriptions with a lower development effort compared to other approaches. In the paper we also analyze certain problems that we found in public databases (e.g., heterogeneity, non-standard use of labels, or rigid search methods) and their impact in the generation of sensor descriptions. PMID:26151211

On the emergence of classical gravity

NASA Astrophysics Data System (ADS)

Larjo, Klaus

In this thesis I will discuss how certain black holes arise as an effective, thermodynamical description from non-singular microstates in string theory. This provides a possible solution to the information paradox, and strengthens the case for treating black holes as thermodynamical objects. I will characterize the data defining a microstate of a black hole in several settings, and demonstrate that most of the data is unmeasurable for a classical observer. I will further show that the data that is measurable is universal for nearly all microstates, making it impossible for a classical observer to distinguish between microstates, thus giving rise to an effective statistical description for the black hole. In the first half of the thesis I will work with two specific systems: the half-BPS sector of [Special characters omitted.] = 4 super Yang-Mills the and the conformal field theory corresponding to the D1/D5 system; in both cases the high degree of symmetry present provides great control over potentially intractable computations. For these systems, I will further specify the conditions a quantum mechanical microstate must satisfy in order to have a classical description in terms of a unique metric, and define a 'metric operator' whose eigenstates correspond to classical geometries. In the second half of the thesis I will consider a much broader setting, general [Special characters omitted.] = I superconformal quiver gauge the= ories and their dual gravity theories, and demonstrate that a similar effective description arises also in this setting.

The Cancer Epidemiology Descriptive Cohort Database: A Tool to Support Population-Based Interdisciplinary Research

PubMed Central

Kennedy, Amy E.; Khoury, Muin J.; Ioannidis, John P.A.; Brotzman, Michelle; Miller, Amy; Lane, Crystal; Lai, Gabriel Y.; Rogers, Scott D.; Harvey, Chinonye; Elena, Joanne W.; Seminara, Daniela

2017-01-01

Background We report on the establishment of a web-based Cancer Epidemiology Descriptive Cohort Database (CEDCD). The CEDCD’s goals are to enhance awareness of resources, facilitate interdisciplinary research collaborations, and support existing cohorts for the study of cancer-related outcomes. Methods Comprehensive descriptive data were collected from large cohorts established to study cancer as primary outcome using a newly developed questionnaire. These included an inventory of baseline and follow-up data, biospecimens, genomics, policies, and protocols. Additional descriptive data extracted from publicly available sources were also collected. This information was entered in a searchable and publicly accessible database. We summarized the descriptive data across cohorts and reported the characteristics of this resource. Results As of December 2015, the CEDCD includes data from 46 cohorts representing more than 6.5 million individuals (29% ethnic/racial minorities). Overall, 78% of the cohorts have collected blood at least once, 57% at multiple time points, and 46% collected tissue samples. Genotyping has been performed by 67% of the cohorts, while 46% have performed whole-genome or exome sequencing in subsets of enrolled individuals. Information on medical conditions other than cancer has been collected in more than 50% of the cohorts. More than 600,000 incident cancer cases and more than 40,000 prevalent cases are reported, with 24 cancer sites represented. Conclusions The CEDCD assembles detailed descriptive information on a large number of cancer cohorts in a searchable database. Impact Information from the CEDCD may assist the interdisciplinary research community by facilitating identification of well-established population resources and large-scale collaborative and integrative research. PMID:27439404

Thermodynamic stability of nanosized multicomponent bubbles/droplets: the square gradient theory and the capillary approach.

PubMed

Wilhelmsen, Øivind; Bedeaux, Dick; Kjelstrup, Signe; Reguera, David

2014-01-14

Formation of nanosized droplets/bubbles from a metastable bulk phase is connected to many unresolved scientific questions. We analyze the properties and stability of multicomponent droplets and bubbles in the canonical ensemble, and compare with single-component systems. The bubbles/droplets are described on the mesoscopic level by square gradient theory. Furthermore, we compare the results to a capillary model which gives a macroscopic description. Remarkably, the solutions of the square gradient model, representing bubbles and droplets, are accurately reproduced by the capillary model except in the vicinity of the spinodals. The solutions of the square gradient model form closed loops, which shows the inherent symmetry and connected nature of bubbles and droplets. A thermodynamic stability analysis is carried out, where the second variation of the square gradient description is compared to the eigenvalues of the Hessian matrix in the capillary description. The analysis shows that it is impossible to stabilize arbitrarily small bubbles or droplets in closed systems and gives insight into metastable regions close to the minimum bubble/droplet radii. Despite the large difference in complexity, the square gradient and the capillary model predict the same finite threshold sizes and very similar stability limits for bubbles and droplets, both for single-component and two-component systems.

Thermodynamic stability of nanosized multicomponent bubbles/droplets: The square gradient theory and the capillary approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilhelmsen, Øivind, E-mail: oivind.wilhelmsen@ntnu.no; Bedeaux, Dick; Kjelstrup, Signe

Formation of nanosized droplets/bubbles from a metastable bulk phase is connected to many unresolved scientific questions. We analyze the properties and stability of multicomponent droplets and bubbles in the canonical ensemble, and compare with single-component systems. The bubbles/droplets are described on the mesoscopic level by square gradient theory. Furthermore, we compare the results to a capillary model which gives a macroscopic description. Remarkably, the solutions of the square gradient model, representing bubbles and droplets, are accurately reproduced by the capillary model except in the vicinity of the spinodals. The solutions of the square gradient model form closed loops, which showsmore » the inherent symmetry and connected nature of bubbles and droplets. A thermodynamic stability analysis is carried out, where the second variation of the square gradient description is compared to the eigenvalues of the Hessian matrix in the capillary description. The analysis shows that it is impossible to stabilize arbitrarily small bubbles or droplets in closed systems and gives insight into metastable regions close to the minimum bubble/droplet radii. Despite the large difference in complexity, the square gradient and the capillary model predict the same finite threshold sizes and very similar stability limits for bubbles and droplets, both for single-component and two-component systems.« less

Interactive searching of facial image databases

NASA Astrophysics Data System (ADS)

Nicholls, Robert A.; Shepherd, John W.; Shepherd, Jean

1995-09-01

A set of psychological facial descriptors has been devised to enable computerized searching of criminal photograph albums. The descriptors have been used to encode image databased of up to twelve thousand images. Using a system called FACES, the databases are searched by translating a witness' verbal description into corresponding facial descriptors. Trials of FACES have shown that this coding scheme is more productive and efficient than searching traditional photograph albums. An alternative method of searching the encoded database using a genetic algorithm is currenly being tested. The genetic search method does not require the witness to verbalize a description of the target but merely to indicate a degree of similarity between the target and a limited selection of images from the database. The major drawback of FACES is that is requires a manual encoding of images. Research is being undertaken to automate the process, however, it will require an algorithm which can predict human descriptive values. Alternatives to human derived coding schemes exist using statistical classifications of images. Since databases encoded using statistical classifiers do not have an obvious direct mapping to human derived descriptors, a search method which does not require the entry of human descriptors is required. A genetic search algorithm is being tested for such a purpose.

Computer Simulations of Intrinsically Disordered Proteins

NASA Astrophysics Data System (ADS)

Chong, Song-Ho; Chatterjee, Prathit; Ham, Sihyun

2017-05-01

The investigation of intrinsically disordered proteins (IDPs) is a new frontier in structural and molecular biology that requires a new paradigm to connect structural disorder to function. Molecular dynamics simulations and statistical thermodynamics potentially offer ideal tools for atomic-level characterizations and thermodynamic descriptions of this fascinating class of proteins that will complement experimental studies. However, IDPs display sensitivity to inaccuracies in the underlying molecular mechanics force fields. Thus, achieving an accurate structural characterization of IDPs via simulations is a challenge. It is also daunting to perform a configuration-space integration over heterogeneous structural ensembles sampled by IDPs to extract, in particular, protein configurational entropy. In this review, we summarize recent efforts devoted to the development of force fields and the critical evaluations of their performance when applied to IDPs. We also survey recent advances in computational methods for protein configurational entropy that aim to provide a thermodynamic link between structural disorder and protein activity.

Computational Thermodynamic Modeling of Hot Corrosion of Alloys Haynes 242 and Hastelloy TM N for Molten Salt Service in Advanced High Temperature Reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

V. Glazoff, Michael; Charit, Indrajt; Sabharwall, Piyush

An evaluation of thermodynamic aspects of hot corrosion of the superalloys Haynes 242 and HastelloyTM N in the eutectic mixtures of KF and ZrF4 is carried out for development of Advanced High Temperature Reactor (AHTR). This work models the behavior of several superalloys, potential candidates for the AHTR, using computational thermodynamics tool (ThermoCalc), leading to the development of thermodynamic description of the molten salt eutectic mixtures, and on that basis, mechanistic prediction of hot corrosion. The results from these studies indicated that the principal mechanism of hot corrosion was associated with chromium leaching for all of the superalloys described above.more » However, HastelloyTM N displayed the best hot corrosion performance. This was not surprising given it was developed originally to withstand the harsh conditions of molten salt environment. However, the results obtained in this study provided confidence in the employed methods of computational thermodynamics and could be further used for future alloy design efforts. Finally, several potential solutions to mitigate hot corrosion were proposed for further exploration, including coating development and controlled scaling of intermediate compounds in the KF-ZrF4 system.« less

Thermodynamics of energy, charge, and spin currents in a thermoelectric quantum-dot spin valve

NASA Astrophysics Data System (ADS)

Tang, Gaomin; Thingna, Juzar; Wang, Jian

2018-04-01

We provide a thermodynamically consistent description of energy, charge, and spin transfers in a thermoelectric quantum-dot spin valve in the collinear configuration based on nonequilibrium Green's function and full counting statistics. We use the fluctuation theorem symmetry and the concept of entropy production to characterize the efficiency with which thermal gradients can transduce charges or spins against their chemical potentials, arbitrary far from equilibrium. Close to equilibrium, we recover the Onsager reciprocal relations and the connection to linear response notions of performance such as the figure of merit. We also identify regimes where work extraction is more efficient far then close from equilibrium.

A Thermodynamic Theory of Solid Viscoelasticity. Part 3: Nonlinear Glassy Viscoelasticity, Stability Constraints, Specifications

NASA Technical Reports Server (NTRS)

Freed, Alan; Leonov, Arkady I.

2002-01-01

This paper, the last in the series, continues developing the nonlinear constitutive relations for non-isothermal, compressible, solid viscoelasticity. We initially discuss a single integral approach, more suitable for the glassy state of rubber-like materials, with basic functionals involved in the thermodynamic description for this type of viscoelasticity. Then we switch our attention to analyzing stability constraints, imposed on the general formulation of the nonlinear theory of solid viscoelasticity. Finally, we discuss specific (known from the literature or new) expressions for material functions that are involved in the constitutive formulations of both the rubber-like and glassy-like, complementary parts of the theory.

An isotopic mass effect on the intermolecular potential

DOE PAGES

Herman, Michael F.; Currier, Robert Patrick; Clegg, Samuel M.

2015-09-28

The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born–Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this paper, the intermolecular dipole–dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born–Oppenheimer surface. Finally, the analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologuemore » thermodynamics.« less

Shape transformation of viral capsids and HIV

NASA Astrophysics Data System (ADS)

Nguyen, Toan

2005-03-01

We present a continuum description of the shape transformation of viral capsids. The cone-like HIV virus is shown to be an thermodynamic stable shape, intermediate between icosahedral and sphero-cylinder capsid shapes. A generalized Caspar-Klug classification is introduced to describe spherical, conical and cylinderical shapes of virus.

A reduced basis approach for implementing thermodynamic phase-equilibria information in geophysical and geodynamic studies

NASA Astrophysics Data System (ADS)

Afonso, J. C.; Zlotnik, S.; Diez, P.

2015-12-01

We present a flexible, general and efficient approach for implementing thermodynamic phase equilibria information (in the form of sets of physical parameters) into geophysical and geodynamic studies. The approach is based on multi-dimensional decomposition methods, which transform the original multi-dimensional discrete information into a dimensional-separated representation. This representation has the property of increasing the number of coefficients to be stored linearly with the number of dimensions (opposite to a full multi-dimensional cube requiring exponential storage depending on the number of dimensions). Thus, the amount of information to be stored in memory during a numerical simulation or geophysical inversion is drastically reduced. Accordingly, the amount and resolution of the thermodynamic information that can be used in a simulation or inversion increases substantially. In addition, the method is independent of the actual software used to obtain the primary thermodynamic information, and therefore it can be used in conjunction with any thermodynamic modeling program and/or database. Also, the errors associated with the decomposition procedure are readily controlled by the user, depending on her/his actual needs (e.g. preliminary runs vs full resolution runs). We illustrate the benefits, generality and applicability of our approach with several examples of practical interest for both geodynamic modeling and geophysical inversion/modeling. Our results demonstrate that the proposed method is a competitive and attractive candidate for implementing thermodynamic constraints into a broad range of geophysical and geodynamic studies.

Resolving the biophysics of axon transmembrane polarization in a single closed-form description

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melendy, Robert F., E-mail: rfmelendy@liberty.edu

2015-12-28

When a depolarizing event occurs across a cell membrane there is a remarkable change in its electrical properties. A complete depolarization event produces a considerably rapid increase in voltage that propagates longitudinally along the axon and is accompanied by changes in axial conductance. A dynamically changing magnetic field is associated with the passage of the action potential down the axon. Over 75 years of research has gone into the quantification of this phenomenon. To date, no unified model exist that resolves transmembrane polarization in a closed-form description. Here, a simple but formative description of propagated signaling phenomena in the membranemore » of an axon is presented in closed-form. The focus is on using both biophysics and mathematical methods for elucidating the fundamental mechanisms governing transmembrane polarization. The results presented demonstrate how to resolve electromagnetic and thermodynamic factors that govern transmembrane potential. Computational results are supported by well-established quantitative descriptions of propagated signaling phenomena in the membrane of an axon. The findings demonstrate how intracellular conductance, the thermodynamics of magnetization, and current modulation function together in generating an action potential in a unified closed-form description. The work presented in this paper provides compelling evidence that three basic factors contribute to the propagated signaling in the membrane of an axon. It is anticipated this work will compel those in biophysics, physical biology, and in the computational neurosciences to probe deeper into the classical and quantum features of membrane magnetization and signaling. It is hoped that subsequent investigations of this sort will be advanced by the computational features of this model without having to resort to numerical methods of analysis.« less

Dissipation, generalized free energy, and a self-consistent nonequilibrium thermodynamics of chemically driven open subsystems.

PubMed

Ge, Hao; Qian, Hong

2013-06-01

Nonequilibrium thermodynamics of a system situated in a sustained environment with influx and efflux is usually treated as a subsystem in a larger, closed "universe." A question remains with regard to what the minimally required description for the surrounding of such an open driven system is so that its nonequilibrium thermodynamics can be established solely based on the internal stochastic kinetics. We provide a solution to this problem using insights from studies of molecular motors in a chemical nonequilibrium steady state (NESS) with sustained external drive through a regenerating system or in a quasisteady state (QSS) with an excess amount of adenosine triphosphate (ATP), adenosine diphosphate (ADP), and inorganic phosphate (Pi). We introduce the key notion of minimal work that is needed, W(min), for the external regenerating system to sustain a NESS (e.g., maintaining constant concentrations of ATP, ADP and Pi for a molecular motor). Using a Markov (master-equation) description of a motor protein, we illustrate that the NESS and QSS have identical kinetics as well as the second law in terms of the same positive entropy production rate. The heat dissipation of a NESS without mechanical output is exactly the W(min). This provides a justification for introducing an ideal external regenerating system and yields a free-energy balance equation between the net free-energy input F(in) and total dissipation F(dis) in an NESS: F(in) consists of chemical input minus mechanical output; F(dis) consists of dissipative heat, i.e. the amount of useful energy becoming heat, which also equals the NESS entropy production. Furthermore, we show that for nonstationary systems, the F(dis) and F(in) correspond to the entropy production rate and housekeeping heat in stochastic thermodynamics and identify a relative entropy H as a generalized free energy. We reach a new formulation of Markovian nonequilibrium thermodynamics based on only the internal kinetic equation without further reference to the intrinsic degree of freedom within each Markov state. It includes an extended free-energy balance and a second law which are valid for driven stochastic dynamics with an ideal external regenerating system. Our result suggests new ingredients for a generalized thermodynamics of self-organization in driven systems.

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

NASA Technical Reports Server (NTRS)

Copland, Evan H.; Jacobson, Nathan S.

2001-01-01

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

University Faculty Use of Computerized Databases: An Assessment of Needs and Resources.

ERIC Educational Resources Information Center

Borgman, Christine L.; And Others

1985-01-01

Results of survey indicate that: academic faculty are unaware of range of databases available; few recognize need for databases in research; most delegate searching to librarian or assistant, rather than perform searching themselves; and 39 database guides identified tended to be descriptive rather than evaluative. A comparison of the guides is…

76 FR 53912 - FDA's Public Database of Products With Orphan-Drug Designation: Replacing Non-Informative Code...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-30

...] FDA's Public Database of Products With Orphan-Drug Designation: Replacing Non-Informative Code Names... replaced non- informative code names with descriptive identifiers on its public database of products that... on our public database with non-informative code names. After careful consideration of this matter...

The 2015 Nucleic Acids Research Database Issue and molecular biology database collection.

PubMed

Galperin, Michael Y; Rigden, Daniel J; Fernández-Suárez, Xosé M

2015-01-01

The 2015 Nucleic Acids Research Database Issue contains 172 papers that include descriptions of 56 new molecular biology databases, and updates on 115 databases whose descriptions have been previously published in NAR or other journals. Following the classification that has been introduced last year in order to simplify navigation of the entire issue, these articles are divided into eight subject categories. This year's highlights include RNAcentral, an international community portal to various databases on noncoding RNA; ValidatorDB, a validation database for protein structures and their ligands; SASBDB, a primary repository for small-angle scattering data of various macromolecular complexes; MoonProt, a database of 'moonlighting' proteins, and two new databases of protein-protein and other macromolecular complexes, ComPPI and the Complex Portal. This issue also includes an unusually high number of cancer-related databases and other databases dedicated to genomic basics of disease and potential drugs and drug targets. The size of NAR online Molecular Biology Database Collection, http://www.oxfordjournals.org/nar/database/a/, remained approximately the same, following the addition of 74 new resources and removal of 77 obsolete web sites. The entire Database Issue is freely available online on the Nucleic Acids Research web site (http://nar.oxfordjournals.org/). Published by Oxford University Press on behalf of Nucleic Acids Research 2014. This work is written by (a) US Government employee(s) and is in the public domain in the US.

The Cancer Epidemiology Descriptive Cohort Database: A Tool to Support Population-Based Interdisciplinary Research.

PubMed

Kennedy, Amy E; Khoury, Muin J; Ioannidis, John P A; Brotzman, Michelle; Miller, Amy; Lane, Crystal; Lai, Gabriel Y; Rogers, Scott D; Harvey, Chinonye; Elena, Joanne W; Seminara, Daniela

2016-10-01

We report on the establishment of a web-based Cancer Epidemiology Descriptive Cohort Database (CEDCD). The CEDCD's goals are to enhance awareness of resources, facilitate interdisciplinary research collaborations, and support existing cohorts for the study of cancer-related outcomes. Comprehensive descriptive data were collected from large cohorts established to study cancer as primary outcome using a newly developed questionnaire. These included an inventory of baseline and follow-up data, biospecimens, genomics, policies, and protocols. Additional descriptive data extracted from publicly available sources were also collected. This information was entered in a searchable and publicly accessible database. We summarized the descriptive data across cohorts and reported the characteristics of this resource. As of December 2015, the CEDCD includes data from 46 cohorts representing more than 6.5 million individuals (29% ethnic/racial minorities). Overall, 78% of the cohorts have collected blood at least once, 57% at multiple time points, and 46% collected tissue samples. Genotyping has been performed by 67% of the cohorts, while 46% have performed whole-genome or exome sequencing in subsets of enrolled individuals. Information on medical conditions other than cancer has been collected in more than 50% of the cohorts. More than 600,000 incident cancer cases and more than 40,000 prevalent cases are reported, with 24 cancer sites represented. The CEDCD assembles detailed descriptive information on a large number of cancer cohorts in a searchable database. Information from the CEDCD may assist the interdisciplinary research community by facilitating identification of well-established population resources and large-scale collaborative and integrative research. Cancer Epidemiol Biomarkers Prev; 25(10); 1392-401. ©2016 AACR. ©2016 American Association for Cancer Research.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ji, Yanzhou; Heo, Tae Wook; Zhang, Fan

Here we present our theoretical assessment of the kinetic pathways during phase transformations of multi-component Ti alloys. Employing the graphical thermodynamic approach and an integrated free energy function based on the realistic thermodynamic database and assuming that a displacive structural transformation occurs much faster than long-range diffusional processes, we analyze the phase stabilities of Ti-6Al -4V (Ti-6wt.%Al -4wt.%V). Our systematic analyses predict a variety of possible kinetic pathways for β to (α + β) transformations leading to different types of microstructures under various heat treatment conditions. In addition, the possibility of unconventional kinetic pathways is discussed. Lastly, we also brieflymore » discuss the application of our approach to general multicomponent/multiphase alloy systems.« less

The optical method for determining the thermodynamic parameters of hot gases

NASA Astrophysics Data System (ADS)

Egorov, O. V.; Voitsekhovskaya, O. K.; Kashirskii, D. E.; Tsvyk, R. Sh.; Sazanovich, V. M.; Sherstobitov, M. V.

2014-11-01

The research conducted on the thermodynamic parameters of a flame was based on its experimental transmission spectra in the 2.7 μm and 4.3 μm ranges. To produce the flame, alcohol was burned under atmospheric conditions. The hot gases resulting from the burning of ethanol (H2O, CO, and CO2) were accelerated and spun by the rotation of an impeller. The optical method developed by the authors was employed for predicting the temperature and partial pressure of the hot gases. The results demonstrate the practical significance of the method suggested. The spectroscopic database HITEMP 2010 was used for all line-by-line calculations presented in the article.

Estimation of Solvation Quantities from Experimental Thermodynamic Data: Development of the Comprehensive CompSol Databank for Pure and Mixed Solutes

NASA Astrophysics Data System (ADS)

Moine, Edouard; Privat, Romain; Sirjean, Baptiste; Jaubert, Jean-Noël

2017-09-01

The Gibbs energy of solvation measures the affinity of a solute for its solvent and is thus a key property for the selection of an appropriate solvent for a chemical synthesis or a separation process. More fundamentally, Gibbs energies of solvation are choice data for developing and benchmarking molecular models predicting solvation effects. The Comprehensive Solvation—CompSol—database was developed with the ambition to propose very large sets of new experimental solvation chemical-potential, solvation entropy, and solvation enthalpy data of pure and mixed components, covering extended temperature ranges. For mixed compounds, the solvation quantities were generated in infinite-dilution conditions by combining experimental values of pure-component and binary-mixture thermodynamic properties. Three types of binary-mixture properties were considered: partition coefficients, activity coefficients at infinite dilution, and Henry's-law constants. A rigorous methodology was implemented with the aim to select data at appropriate conditions of temperature, pressure, and concentration for the estimation of solvation data. Finally, our comprehensive CompSol database contains 21 671 data associated with 1969 pure species and 70 062 data associated with 14 102 binary mixtures (including 760 solvation data related to the ionic-liquid class of solvents). On the basis of the very large amount of experimental data contained in the CompSol database, it is finally discussed how solvation energies are influenced by hydrogen-bonding association effects.

Nitrogen in chromium-manganese stainless steels: a review on the evaluation of stacking fault energy by computational thermodynamics.

PubMed

Mosecker, Linda; Saeed-Akbari, Alireza

2013-06-01

Nitrogen in austenitic stainless steels and its effect on the stacking fault energy (SFE) has been the subject of intense discussions in the literature. Until today, no generally accepted method for the SFE calculation exists that can be applied to a wide range of chemical compositions in these systems. Besides different types of models that are used from first-principle to thermodynamics-based approaches, one main reason is the general lack of experimentally measured SFE values for these steels. Moreover, in the respective studies, not only different alloying systems but also different domains of nitrogen contents were analyzed resulting in contrary conclusions on the effect of nitrogen on the SFE. This work gives a review on the current state of SFE calculation by computational thermodynamics for the Fe-Cr-Mn-N system. An assessment of the thermodynamic effective Gibbs free energy, [Formula: see text], model for the [Formula: see text] phase transformation considering existing data from different literature and commercial databases is given. Furthermore, we introduce the application of a non-constant composition-dependent interfacial energy, б γ / ε , required to consider the effect of nitrogen on SFE in these systems.

Nitrogen in chromium–manganese stainless steels: a review on the evaluation of stacking fault energy by computational thermodynamics

PubMed Central

Mosecker, Linda; Saeed-Akbari, Alireza

2013-01-01

Nitrogen in austenitic stainless steels and its effect on the stacking fault energy (SFE) has been the subject of intense discussions in the literature. Until today, no generally accepted method for the SFE calculation exists that can be applied to a wide range of chemical compositions in these systems. Besides different types of models that are used from first-principle to thermodynamics-based approaches, one main reason is the general lack of experimentally measured SFE values for these steels. Moreover, in the respective studies, not only different alloying systems but also different domains of nitrogen contents were analyzed resulting in contrary conclusions on the effect of nitrogen on the SFE. This work gives a review on the current state of SFE calculation by computational thermodynamics for the Fe–Cr–Mn–N system. An assessment of the thermodynamic effective Gibbs free energy, , model for the phase transformation considering existing data from different literature and commercial databases is given. Furthermore, we introduce the application of a non-constant composition-dependent interfacial energy, бγ/ε, required to consider the effect of nitrogen on SFE in these systems. PMID:27877573

Environmental and Molecular Science Laboratory Arrow

DOE Office of Scientific and Technical Information (OSTI.GOV)

2016-06-24

Arrows is a software package that combines NWChem, SQL and NOSQL databases, email, and social networks (e.g. Twitter, Tumblr) that simplifies molecular and materials modeling and makes these modeling capabilities accessible to all scientists and engineers. EMSL Arrows is very simple to use. The user just emails chemical reactions to arrows@emsl.pnnl.gov and then an email is sent back with thermodynamic, reaction pathway (kinetic), spectroscopy, and other results. EMSL Arrows parses the email and then searches the database for the compounds in the reactions. If a compound isn't there, an NWChem calculation is setup and submitted to calculate it. Once themore » calculation is finished the results are entered into the database and then results are emailed back.« less

Energy and the Confused Student I: Work

ERIC Educational Resources Information Center

Jewett, John W., Jr.

2008-01-01

Energy is a critical concept that is used in analyzing physical phenomena and is often an essential starting point in physics problem-solving. It is a global concept that appears throughout the physics curriculum in mechanics, thermodynamics, electromagnetism, and modern physics. Energy is also at the heart of descriptions of processes in biology,…

Mathematics, Thermodynamics, and Modeling to Address Ten Common Misconceptions about Protein Structure, Folding, and Stability

ERIC Educational Resources Information Center

Robic, Srebrenka

2010-01-01

To fully understand the roles proteins play in cellular processes, students need to grasp complex ideas about protein structure, folding, and stability. Our current understanding of these topics is based on mathematical models and experimental data. However, protein structure, folding, and stability are often introduced as descriptive, qualitative…

Describing transport across complex biological interfaces

NASA Astrophysics Data System (ADS)

Lervik, A.; Kjelstrup, S.

2013-05-01

It has long been known that proteins are capable of transporting ions against a gradient in the chemical potential, using the energy available from a chemical reaction. This is called active transport. A well studied example is the Ca2+-transport by means of hydrolysis of adenosine triphoshpate (ATP) at the surface of the Ca2+-ATPase in sarcoplasmic reticulum. The cycle of events is known to be reversible, and has recently also been associated with a characteristic, and also reversible, heat production. We use the case of the Ca2+-ATPase to present and discuss various central theoretical approaches to describe active transport, with focus on two schools of development, namely the kinetic and the thermodynamic schools. Among the kinetic descriptions, Hill's diagram method gives the most sophisticated description, reducing to the common Post-Albers scheme with simple enzyme kinetic reactions. Among the thermodynamic approaches, we review the now classical approach of Katchalsky and Curran, and its extension to proper pathways by Caplan and Essig, before the most recent development based on mesoscopic theory is outlined. The mesoscopic approach gives a non-linear theory compatible with Hill's most general method when the active transport is isothermal. We show how the old question of scalar-vector coupling is resolved using rules for non-equilibrium thermodynamics for interfaces. Also thermal driving forces can then be accounted for. Essential physical concepts behind all methods are presented and advantages/deficiencies are pointed out. Emphasis is made on the connection to experiments.

Lorenz system in the thermodynamic modelling of leukaemia malignancy.

PubMed

Alexeev, Igor

2017-05-01

The core idea of the proposed thermodynamic modelling of malignancy in leukaemia is entropy arising within normal haematopoiesis. Mathematically its description is supposed to be similar to the Lorenz system of ordinary differential equations for simplified processes of heat flow in fluids. The hypothetical model provides a description of remission and relapse in leukaemia as two hierarchical and qualitatively different states of normal haematopoiesis with their own phase spaces. Phase space transition is possible through pitchfork bifurcation, which is considered the common symmetrical scenario for relapse, induced remission and the spontaneous remission of leukaemia. Cytopenia is regarded as an adaptive reaction of haematopoiesis to an increase in entropy caused by leukaemia clones. The following predictions are formulated: a) the percentage of leukaemia cells in marrow as a criterion of remission or relapse is not necessarily constant but is a variable value; b) the probability of remission depends upon normal haematopoiesis reaching bifurcation; c) the duration of remission depends upon the eradication of leukaemia cells through induction or consolidation therapies; d) excessively high doses of chemotherapy in consolidation may induce relapse. Copyright © 2017 Elsevier Ltd. All rights reserved.

ITER L-Mode Confinement Database

DOE Office of Scientific and Technical Information (OSTI.GOV)

S.M. Kaye and the ITER Confinement Database Working Group

This paper describes the content of an L-mode database that has been compiled with data from Alcator C-Mod, ASDEX, DIII, DIII-D, FTU, JET, JFT-2M, JT-60, PBX-M, PDX, T-10, TEXTOR, TFTR, and Tore-Supra. The database consists of a total of 2938 entries, 1881 of which are in the L-phase while 922 are ohmically heated (OH) only. Each entry contains up to 95 descriptive parameters, including global and kinetic information, machine conditioning, and configuration. The paper presents a description of the database and the variables contained therein, and it also presents global and thermal scalings along with predictions for ITER. The L-modemore » thermal confinement time scaling was determined from a subset of 1312 entries for which the thermal confinement time scaling was provided.« less

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments.

PubMed

Papaioannou, Vasileios; Lafitte, Thomas; Avendaño, Carlos; Adjiman, Claire S; Jackson, George; Müller, Erich A; Galindo, Amparo

2014-02-07

A generalization of the recent version of the statistical associating fluid theory for variable range Mie potentials [Lafitte et al., J. Chem. Phys. 139, 154504 (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH3, CH2, and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative properties of compounds not included in the development of group parameters are demonstrated. The performance of the theory is also critically assessed with predictions of the fluid-phase behavior (vapor-liquid and liquid-liquid equilibria) and excess thermodynamic properties of a variety of binary mixtures, including polymer solutions, where very good agreement with the experimental data is seen, without the need for adjustable mixture parameters.

Phase Coexistence in Insect Swarms

NASA Astrophysics Data System (ADS)

Sinhuber, Michael; Ouellette, Nicholas T.

2017-10-01

Animal aggregations are visually striking, and as such are popular examples of collective behavior in the natural world. Quantitatively demonstrating the collective nature of such groups, however, remains surprisingly difficult. Inspired by thermodynamics, we applied topological data analysis to laboratory insect swarms and found evidence for emergent, material-like states. We show that the swarms consist of a core "condensed" phase surrounded by a dilute "vapor" phase. These two phases coexist in equilibrium, and maintain their distinct macroscopic properties even though individual insects pass freely between them. We further define a pressure and chemical potential to describe these phases, extending theories of active matter to aggregations of macroscopic animals and laying the groundwork for a thermodynamic description of collective animal groups.

Thermodynamically self-consistent theory for the Blume-Capel model.

PubMed

Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G

2001-04-01

We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.

A gravitational energy–momentum and the thermodynamic description of gravity

NASA Astrophysics Data System (ADS)

Acquaviva, G.; Kofroň, D.; Scholtz, M.

2018-05-01

A proposal for the gravitational energy–momentum tensor, known in the literature as the square root of Bel–Robinson tensor (SQBR), is analyzed in detail. Being constructed exclusively from the Weyl part of the Riemann tensor, such tensor encapsulates the geometric properties of free gravitational fields in terms of optical scalars of null congruences: making use of the general decomposition of any energy–momentum tensor, we explore the thermodynamic interpretation of such geometric quantities. While the matter energy–momentum is identically conserved due to Einstein’s field equations, the SQBR is not necessarily conserved and dissipative terms could arise in its vacuum continuity equation. We discuss the possible physical interpretations of such mathematical properties.

An analysis of science content and representations in introductory college physics textbooks and multimodal learning resources

NASA Astrophysics Data System (ADS)

Donnelly, Suzanne M.

This study features a comparative descriptive analysis of the physics content and representations surrounding the first law of thermodynamics as presented in four widely used introductory college physics textbooks representing each of four physics textbook categories (calculus-based, algebra/trigonometry-based, conceptual, and technical/applied). Introducing and employing a newly developed theoretical framework, multimodal generative learning theory (MGLT), an analysis of the multimodal characteristics of textbook and multimedia representations of physics principles was conducted. The modal affordances of textbook representations were identified, characterized, and compared across the four physics textbook categories in the context of their support of problem-solving. Keywords: college science, science textbooks, multimodal learning theory, thermodynamics, representations

Thermodynamic performance of multi-stage gradational lead screw vacuum pump

NASA Astrophysics Data System (ADS)

Zhao, Fan; Zhang, Shiwei; Sun, Kun; Zhang, Zhijun

2018-02-01

As a kind of dry mechanical vacuum pump, the twin-screw vacuum pump has an outstanding pumping performance during operation, widely used in the semiconductor industry. Compared with the constant lead screw (CLS) vacuum pump, the gradational lead screw (GLS) vacuum pump is more popularly applied in recent years. Nevertheless, not many comparative studies on the thermodynamic performance of GLS vacuum pump can be found in the literature. Our study focuses on one type of GLS vacuum pump, the multi-stage gradational lead screw (MGLS) vacuum pump, gives a detailed description of its construction and illustrates it with the drawing. Based on the structural analysis, the thermodynamic procedure is divided into four distinctive processes, including sucking process, transferring (compressing) process, backlashing process and exhausting process. The internal mechanism of each process is qualitatively illustrated and the mathematical expressions of seven thermodynamic parameters are given under the ideal situation. The performance curves of MGLS vacuum pump are plotted by MATLAB software and compared with those of the CLS vacuum pump in the same case. The results can well explain why the MGLS vacuum pump has more favorable pumping performance than the CLS vacuum pump in saving energy, reducing noise and heat dissipation.

Mechanical approach to chemical transport

PubMed Central

Kocherginsky, Nikolai; Gruebele, Martin

2016-01-01

Nonequilibrium thermodynamics describes the rates of transport phenomena with the aid of various thermodynamic forces, but often the phenomenological transport coefficients are not known, and the description is not easily connected with equilibrium relations. We present a simple and intuitive model to address these issues. Our model is based on Lagrangian dynamics for chemical systems with dissipation, so one may think of the model as physicochemical mechanics. Using one main equation, the model allows a systematic derivation of all transport and equilibrium equations, subject to the limitation that heat generated or absorbed in the system must be small for the model to be valid. A table with all major examples of transport and equilibrium processes described using physicochemical mechanics is given. In equilibrium, physicochemical mechanics reduces to standard thermodynamics and the Gibbs–Duhem relation, and we show that the First and Second Laws of thermodynamics are satisfied for our system plus bath model. Out of equilibrium, our model provides relationships between transport coefficients and describes system evolution in the presence of several simultaneous external fields. The model also leads to an extension of the Onsager–Casimir reciprocal relations for properties simultaneously transported by many components. PMID:27647899

A Symphony of Software.

ERIC Educational Resources Information Center

Currents, 2002

2002-01-01

Offers a descriptive table of databases that help higher education institutions orchestrate advancement operations. Information includes vendor, contact, software, price, database engine/server platform, recommended reporting tools, record capacity, and client type. (EV)

National Solar Radiation Database 1991-2010 Update: User's Manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilcox, S. M.

This user's manual provides information on the updated 1991-2010 National Solar Radiation Database. Included are data format descriptions, data sources, production processes, and information about data uncertainty.

Temperature Dependence of Mineral Solubility in Water. Part 3. Alkaline and Alkaline Earth Sulfates

NASA Astrophysics Data System (ADS)

Krumgalz, B. S.

2018-06-01

The databases of alkaline and alkaline earth sulfate solubilities in water at various temperatures were created using experimental data from the publications over about the last two centuries. Statistical critical evaluation of the created databases was produced since there were enough independent data sources to justify such evaluation. The reliable experimental data were adequately described by polynomial expressions over various temperature ranges. Using the Pitzer approach for ionic activity and osmotic coefficients, the thermodynamic solubility products for the discussed minerals have been calculated at various temperatures and represented by polynomial expressions.

Temperature Dependence of Mineral Solubility in Water. Part 2. Alkaline and Alkaline Earth Bromides

NASA Astrophysics Data System (ADS)

Krumgalz, B. S.

2018-03-01

Databases of alkaline and alkaline earth bromide solubilities in water at various temperatures were created using experimental data from publications over about the last two centuries. Statistical critical evaluation of the created databases was produced since there were enough independent data sources to justify such evaluation. The reliable experimental data were adequately described by polynomial expressions over various temperature ranges. Using the Pitzer approach for ionic activity and osmotic coefficients, the thermodynamic solubility products for the discussed bromide minerals have been calculated at various temperature intervals and also represented by polynomial expressions.

Major Source of Error in QSPR Prediction of Intrinsic Thermodynamic Solubility of Drugs: Solid vs Nonsolid State Contributions?

PubMed

Abramov, Yuriy A

2015-06-01

The main purpose of this study is to define the major limiting factor in the accuracy of the quantitative structure-property relationship (QSPR) models of the thermodynamic intrinsic aqueous solubility of the drug-like compounds. For doing this, the thermodynamic intrinsic aqueous solubility property was suggested to be indirectly "measured" from the contributions of solid state, ΔGfus, and nonsolid state, ΔGmix, properties, which are estimated by the corresponding QSPR models. The QSPR models of ΔGfus and ΔGmix properties were built based on a set of drug-like compounds with available accurate measurements of fusion and thermodynamic solubility properties. For consistency ΔGfus and ΔGmix models were developed using similar algorithms and descriptor sets, and validated against the similar test compounds. Analysis of the relative performances of these two QSPR models clearly demonstrates that it is the solid state contribution which is the limiting factor in the accuracy and predictive power of the QSPR models of the thermodynamic intrinsic solubility. The performed analysis outlines a necessity of development of new descriptor sets for an accurate description of the long-range order (periodicity) phenomenon in the crystalline state. The proposed approach to the analysis of limitations and suggestions for improvement of QSPR-type models may be generalized to other applications in the pharmaceutical industry.

The Forest Inventory and Analysis Database: Database description and users manual version 4.0 for Phase 2

Treesearch

Sharon W. Woudenberg; Barbara L. Conkling; Barbara M. O' Connell; Elizabeth B. LaPoint; Jeffery A. Turner; Karen L. Waddell

2010-01-01

This document is based on previous documentation of the nationally standardized Forest Inventory and Analysis database (Hansen and others 1992; Woudenberg and Farrenkopf 1995; Miles and others 2001). Documentation of the structure of the Forest Inventory and Analysis database (FIADB) for Phase 2 data, as well as codes and definitions, is provided. Examples for...

TREATABILITY DATABASE DESCRIPTION

EPA Science Inventory

The Drinking Water Treatability Database (TDB) presents referenced information on the control of contaminants in drinking water. It allows drinking water utilities, first responders to spills or emergencies, treatment process designers, research organizations, academics, regulato...

YouTube Fridays: Student Led Development of Engineering Estimate Problems

ERIC Educational Resources Information Center

Liberatore, Matthew W.; Vestal, Charles R.; Herring, Andrew M.

2012-01-01

YouTube Fridays devotes a small fraction of class time to student-selected videos related to the course topic, e.g., thermodynamics. The students then write and solve a homework-like problem based on the events in the video. Three recent pilots involving over 300 students have developed a database of videos and questions that reinforce important…

Teaching Database Management System Use in a Library School Curriculum.

ERIC Educational Resources Information Center

Cooper, Michael D.

1985-01-01

Description of database management systems course being taught to students at School of Library and Information Studies, University of California, Berkeley, notes course structure, assignments, and course evaluation. Approaches to teaching concepts of three types of database systems are discussed and systems used by students in the course are…

An Introduction to Database Management Systems.

ERIC Educational Resources Information Center

Warden, William H., III; Warden, Bette M.

1984-01-01

Description of database management systems for microcomputers highlights system features and factors to consider in microcomputer system selection. A method for ranking database management systems is explained and applied to a defined need, i.e., software support for indexing a weekly newspaper. A glossary of terms and 32-item bibliography are…

77 FR 26160 - Modification of VOR Federal Airway V-14; Missouri

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-03

... aeronautical database, matches the depiction on the associated charts, and to ensure the safety and efficiency... in the FAA's aeronautical database or the charted depiction of the airway. When V-14 was amended in... description in error. The FAA aeronautical database retained the [[Page 26161

78 FR 18232 - Amendment of VOR Federal Airway V-233, Springfield, IL

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-26

... it matches the information contained in the FAA's aeronautical database, matches the depiction on the... description did not match the airway information contained in the FAA's aeronautical database or the charted... information that should have been used. The FAA aeronautical database contains the correct radial information...

Thermodynamic and kinetic modeling of grain boundary equilibrium segregation of P in α-Fe

DOE PAGES

Yang, Y.; Chen, S. -L.

2017-04-18

Phosphorus is a primary contributor to interface fracture and embrittlement in steels because of its strong segregation tendency at grain boundaries (GBs). The lack of consistency in literature data imposes great difficulties in performing segregation modeling that is compatible with both the Langmuir-Mclean segregation theory and the thermodynamic description of the Bcc(Fe,P) phase. Our work carefully evaluated experimental data for phosphorus segregation at GBs in -Fe and provided a new formula for converting the auger electron spectroscopy (AES) peak height ratio to GBs. Furthermore, based on newly assessed literature data, this work proposes that the major driving force for phosphorusmore » segregation is the formation of Fe 3P-type clusters at GBs, which is supported not only by the almost equivalent Gibbs energy of _Fe using the Bcc(Fe,P) substitutional model and the Bcc(Fe,Fe 3P, P) associate model, but also by the good agreement between thermodynamic/kinetic modeling results and experimental data.« less

Stability of ternesite and the production at scale of ternesite-based clinkers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanein, Theodore; Galan, Isabel; Glasser, Fredrik P.

A method to synthesize high-purity ternesite is presented and the importance of reaction volume is highlighted; a brief description of the product morphology is also presented. Thermodynamic data for ternesite are derived and the limits of ternesite stability are then explored. An upper temperature stability limit of ≈ 1290 °C at 1 atm is determined; however, this temperature is dependent on the fugacity of the volatile components in the atmosphere. Thermodynamic predictions confirm that belite and ternesite rich calcium sulfoaluminate clinkers can be readily produced in a single stage process at temperatures above 1200 °C provided the atmosphere and temperaturemore » are controlled. To demonstrate this control at larger scales, a conventional 7.4-meter rotary kiln has been used to produce ≈ 20 kg of ternesite-containing clinkers. This demonstrates the usefulness of thermodynamic modelling as it has enabled ternesite-based clinkers to be readily produced at scale in a single-stage process using existing equipment without major modifications.« less

Effective Thermodynamics for a Marginal Observer

NASA Astrophysics Data System (ADS)

Polettini, Matteo; Esposito, Massimiliano

2017-12-01

Thermodynamics is usually formulated on the presumption that the observer has complete information about the system he or she deals with: no parasitic current, exact evaluation of the forces that drive the system. For example, the acclaimed fluctuation relation (FR), relating the probability of time-forward and time-reversed trajectories, assumes that the measurable transitions suffice to characterize the process as Markovian (in our case, a continuous-time jump process). However, most often the observer only measures a marginal current. We show that he or she will nonetheless produce an effective description that does not dispense with the fundamentals of thermodynamics, including the FR and the 2nd law. Our results stand on the mathematical construction of a hidden time reversal of the dynamics, and on the physical requirement that the observed current only accounts for a single transition in the configuration space of the system. We employ a simple abstract example to illustrate our results and to discuss the feasibility of generalizations.

Glass Formation, Phase Equilibria, and Thermodynamic Assessment of the Al-Ce-Co System Assisted by First-Principles Energy Calculations

NASA Astrophysics Data System (ADS)

Gao, Michael C.; Ünlü, Necip; Mihalkovic, Marek; Widom, Michael; Shiflet, G. J.

2007-10-01

This study investigates glass formation, phase equilibria, and thermodynamic descriptions of the Al-rich Al-Ce-Co ternary system using a novel approach that combines critical experiments, CALPHAD modeling, and first-principles (FP) calculations. The glass formation range (GFR) and a partial 500 °C isotherm are determined using a range of experimental techniques including melt spinning, transmission electron microscopy (TEM), electron probe microanalysis (EPMA), X-ray diffraction, and differential thermal analysis (DTA). Three stable ternary phases are confirmed, namely, Al8CeCo2, Al4CeCo, and AlCeCo, while a metastable phase, Al5CeCo2, was discovered. The equilibrium and metastable phases identified by the present and earlier reported experiments, together with many hypothetical ternary compounds, are further studied by FP calculations. Based on new experimental data and FP calculations, the thermodynamics of the Al-rich Al-Co-Ce system is optimized using the CALPHAD method. Application to glass formation is discussed in light of present studies.

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2010-09-01

The Gibbs-Bogoliubov (GB) inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick (PY) hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function.

Software Engineering Laboratory (SEL) database organization and user's guide, revision 2

NASA Technical Reports Server (NTRS)

Morusiewicz, Linda; Bristow, John

1992-01-01

The organization of the Software Engineering Laboratory (SEL) database is presented. Included are definitions and detailed descriptions of the database tables and views, the SEL data, and system support data. The mapping from the SEL and system support data to the base table is described. In addition, techniques for accessing the database through the Database Access Manager for the SEL (DAMSEL) system and via the ORACLE structured query language (SQL) are discussed.

Software Engineering Laboratory (SEL) database organization and user's guide

NASA Technical Reports Server (NTRS)

So, Maria; Heller, Gerard; Steinberg, Sandra; Spiegel, Douglas

1989-01-01

The organization of the Software Engineering Laboratory (SEL) database is presented. Included are definitions and detailed descriptions of the database tables and views, the SEL data, and system support data. The mapping from the SEL and system support data to the base tables is described. In addition, techniques for accessing the database, through the Database Access Manager for the SEL (DAMSEL) system and via the ORACLE structured query language (SQL), are discussed.

Quantification of the Uncertainties for the Ares I A106 Ascent Aerodynamic Database

NASA Technical Reports Server (NTRS)

Houlden, Heather P.; Favaregh, Amber L.

2010-01-01

A detailed description of the quantification of uncertainties for the Ares I ascent aero 6-DOF wind tunnel database is presented. The database was constructed from wind tunnel test data and CFD results. The experimental data came from tests conducted in the Boeing Polysonic Wind Tunnel in St. Louis and the Unitary Plan Wind Tunnel at NASA Langley Research Center. The major sources of error for this database were: experimental error (repeatability), database modeling errors, and database interpolation errors.

Geometric Heat Engines Featuring Power that Grows with Efficiency.

PubMed

Raz, O; Subaşı, Y; Pugatch, R

2016-04-22

Thermodynamics places a limit on the efficiency of heat engines, but not on their output power or on how the power and efficiency change with the engine's cycle time. In this Letter, we develop a geometrical description of the power and efficiency as a function of the cycle time, applicable to an important class of heat engine models. This geometrical description is used to design engine protocols that attain both the maximal power and maximal efficiency at the fast driving limit. Furthermore, using this method, we also prove that no protocol can exactly attain the Carnot efficiency at nonzero power.

Thermodynamics of a time-dependent and dissipative oval billiard: A heat transfer and billiard approach.

PubMed

Leonel, Edson D; Galia, Marcus Vinícius Camillo; Barreiro, Luiz Antonio; Oliveira, Diego F M

2016-12-01

We study some statistical properties for the behavior of the average squared velocity-hence the temperature-for an ensemble of classical particles moving in a billiard whose boundary is time dependent. We assume the collisions of the particles with the boundary of the billiard are inelastic, leading the average squared velocity to reach a steady-state dynamics for large enough time. The description of the stationary state is made by using two different approaches: (i) heat transfer motivated by the Fourier law and (ii) billiard dynamics using either numerical simulations and theoretical description.

Self-organised criticality in the evolution of a thermodynamic model of rodent thermoregulatory huddling

PubMed Central

2017-01-01

A thermodynamic model of thermoregulatory huddling interactions between endotherms is developed. The model is presented as a Monte Carlo algorithm in which animals are iteratively exchanged between groups, with a probability of exchanging groups defined in terms of the temperature of the environment and the body temperatures of the animals. The temperature-dependent exchange of animals between groups is shown to reproduce a second-order critical phase transition, i.e., a smooth switch to huddling when the environment gets colder, as measured in recent experiments. A peak in the rate at which group sizes change, referred to as pup flow, is predicted at the critical temperature of the phase transition, consistent with a thermodynamic description of huddling, and with a description of the huddle as a self-organising system. The model was subjected to a simple evolutionary procedure, by iteratively substituting the physiologies of individuals that fail to balance the costs of thermoregulation (by huddling in groups) with the costs of thermogenesis (by contributing heat). The resulting tension between cooperative and competitive interactions was found to generate a phenomenon called self-organised criticality, as evidenced by the emergence of avalanches in fitness that propagate across many generations. The emergence of avalanches reveals how huddling can introduce correlations in fitness between individuals and thereby constrain evolutionary dynamics. Finally, a full agent-based model of huddling interactions is also shown to generate criticality when subjected to the same evolutionary pressures. The agent-based model is related to the Monte Carlo model in the way that a Vicsek model is related to an Ising model in statistical physics. Huddling therefore presents an opportunity to use thermodynamic theory to study an emergent adaptive animal behaviour. In more general terms, huddling is proposed as an ideal system for investigating the interaction between self-organisation and natural selection empirically. PMID:28141809

About the geothermal electric power plant from the University of Oradea, Romania

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gordan, M.I.; Maghiar, T.

1997-12-31

The purpose of this paper consists in the exposure of a short description of the geothermal electric power plant from Oradea, Romania, and of the research directions regarding the optimization of the behaviour of this plant, especially the determination of the optimal thermodynamic cycle based on the analysis of the practical results.

Automated database design from natural language input

NASA Technical Reports Server (NTRS)

Gomez, Fernando; Segami, Carlos; Delaune, Carl

1995-01-01

Users and programmers of small systems typically do not have the skills needed to design a database schema from an English description of a problem. This paper describes a system that automatically designs databases for such small applications from English descriptions provided by end-users. Although the system has been motivated by the space applications at Kennedy Space Center, and portions of it have been designed with that idea in mind, it can be applied to different situations. The system consists of two major components: a natural language understander and a problem-solver. The paper describes briefly the knowledge representation structures constructed by the natural language understander, and, then, explains the problem-solver in detail.

A Data Definition Language for GLAD (Graphic Language for Databases).

DTIC Science & Technology

1986-06-20

basic premises. These principles state that a DBMS interface must be descriptive, powerful, easy-to use and easy to learn . This thesis proposes a data...basic premises. These principles state that a DBMS interface must be descriptive, powerful, easy to use and easy to learn . This thesis proposes a data...criteria will be the most successful. 9 If a system is hard to learn , of those capable of mastering the system few may be willing to expend the time and

MicroUse: The Database on Microcomputer Applications in Libraries and Information Centers.

ERIC Educational Resources Information Center

Chen, Ching-chih; Wang, Xiaochu

1984-01-01

Describes MicroUse, a microcomputer-based database on microcomputer applications in libraries and information centers which was developed using relational database manager dBASE II. The description includes its system configuration, software utilized, the in-house-developed dBASE programs, multifile structure, basic functions, MicroUse records,…

Product Descriptions: Database Software for Science. A MicroSIFT Quarterly Report.

ERIC Educational Resources Information Center

Batey, Anne; And Others

Specific programs and software resources are described in this report on database software for science instruction. Materials are reviewed in the categories of: (1) database management (reviewing AppleWorks, Bank Street School Filer, FileVision, Friendly Filer, MECC DataQuest: The Composer, Scholastic PFS:File, PFS:Report); (2) data files…

The Forest Inventory and Analysis Database Version 4.0: Database Description and Users Manual for Phase 3

Treesearch

Christopher W. Woodall; Barbara L. Conkling; Michael C. Amacher; John W. Coulston; Sarah Jovan; Charles H. Perry; Beth Schulz; Gretchen C. Smith; Susan Will Wolf

2010-01-01

Describes the structure of the Forest Inventory and Analysis Database (FIADB) 4.0 for phase 3 indicators. The FIADB structure provides a consistent framework for storing forest health monitoring data across all ownerships for the entire United States. These data are available to the public.

77 FR 71493 - Amendment of VOR Federal Airway V-8 in the Vicinity of Rifle, CO

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-03

... contained in the FAA's aeronautical database, matches the depiction on the associated charts, and to ensure... airway information contained in the FAA's aeronautical database or the charted depiction of the airway.../ DME was inadvertently deleted from the airway description. The FAA aeronautical database retained the...

A thermodynamic recipe for baking the Earth's lower mantle and core as a whole

NASA Astrophysics Data System (ADS)

Tirone, Max; Faak, Kathi

2016-04-01

A rigorous understanding of the thermal and dynamic evolution of the core and the interaction with the silicate mantle cannot preclude a non-empirical petrological description of the problem which takes the form of a thermodynamic model. Because the Earth's core is predominantly made of iron such model may seem relatively straightforward, simply delivering a representation of the phase transformations in the P,T space. However due to well known geophysical considerations, a certain amount of light elements should be added. With the Occam's razor principle in mind, potential candidates could be the most abundant and easily accessible elements in the mantle, O, Si and Mg. Given these premises, the challenging problems on developing this type of model are: - a thermodynamic formulation should not simply describe phase equilibrium relations at least in the Fe-Si-O system (a formidable task itself) but should be also consistently applicable to evaluate thermophysical properties of liquid components and solids phases at extreme conditions (P=500-2000 kbar, T=1000-5000 K). Presently these properties are unknown for certain mineral and liquid components or partially available from scattered sources. - experimental data on the phase relations for iron rich liquid are extremely difficult to obtain and could not cover the entire P,T,X spectrum. - interaction of the outer core with the silicate mantle requires a melt model that is capable of describing a vast range of compositions ranging from metal-rich liquids to silicate liquids. The compound energy formalism for liquids with variable tendency to ionization developed by Hillert and coworkers is a sublattice model with varying stoichiometry that includes vacancies and neutral species in one site. It represents the ideal candidate for the task in hand. The thermodynamic model unfortunately is rather complex and a detailed description of the formulation for practical applications like chemical equilibrium calculations is nowhere to be found, while the model is only accessible on few commercial thermodynamic programs. The latest developments regarding all these related issues will be discussed in this contribution. In particular some self-consistent but preliminary results will be presented addressing the following topics: - some details regarding the implementation of the liquid model for Gibbs free energy minimizations, - the physically consistent behavior of thermodynamic properties of certain solid phases like (Fe,O,Si) BCC, FCC, HCP and liquid components, - selected phase diagrams at core conditions in the system Fe-Si-O, - derived geotherms linking the inner-outer core with the core-mantle boundary. - brief outline of the future geodynamic applications.

Developpement de techniques numeriques pour l'estimation, la modelisation et la prediction de proprietes thermodynamiques et structurales de systems metalliques a fort ordonnancement chimique

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe

In this work, the possibility to calculate and evaluate with a high degree of precision the Gibbs energy of complex multiphase equilibria for which chemical ordering is explicitly and simultaneously considered in the thermodynamic description of solid (short range order and long range order) and liquid (short range order) metallic phases is studied. The cluster site approximation (CSA) and the cluster variation method (CVM) are implemented in a new minimization technique of the Gibbs energy of multicomponent and multiphase systems to describe the thermodynamic behaviour of metallic solid solutions showing strong chemical ordering. The modified quasichemical model in the pair approximation (MQMPA) is also implemented in the new minimization algorithm presented in this work to describe the thermodynamic behaviour of metallic liquid solutions. The constrained minimization technique implemented in this work consists of a sequential quadratic programming technique based on an exact Newton’s method (i.e. the use of exact second derivatives in the determination of the Hessian of the objective function) combined to a line search method to identify a direction of sufficient decrease of the merit function. The implementation of a new algorithm to perform the constrained minimization of the Gibbs energy is justified by the difficulty to identify, in specific cases, the correct multiphase assemblage of a system where the thermodynamic behaviour of the equilibrium phases is described by one of the previously quoted models using the FactSage software (ex.: solid_CSA+liquid_MQMPA; solid1_CSA+solid2_CSA). After a rigorous validation of the constrained Gibbs energy minimization algorithm using several assessed binary and ternary systems found in the literature, the CVM and the CSA models used to describe the energetic behaviour of metallic solid solutions present in systems with key industrial applications such as the Cu-Zr and the Al-Zr systems are parameterized using fully consistent thermodynamic an structural data generated from a Monte Carlo (MC) simulator also implemented in the framework of this project. In this MC simulator, the modified embedded atom model in the second nearest neighbour formalism (MEAM-2NN) is used to describe the cohesive energy of each studied structure. A new Al-Zr MEAM-2NN interatomic potential needed to evaluate the cohesive energy of the condensed phases of this system is presented in this work. The thermodynamic integration (TI) method implemented in the MC simulator allows the evaluation of the absolute Gibbs energy of the considered solid or liquid structures. The original implementation of the TI method allowed us to evaluate theoretically for the first time all the thermodynamic mixing contributions (i.e., mixing enthalpy and mixing entropy contributions) of a metallic liquid (Cu-Zr and Al-Zr) and of a solid solution (face-centered cubic (FCC) Al-Zr solid solution) described by the MEAM-2NN. Thermodynamic and structural data obtained from MC and molecular dynamic simulations are then used to parameterize the CVM for the Al-Zr FCC solid solution and the MQMPA for the Al-Zr and the Cu-Zr liquid phase respectively. The extended thermodynamic study of these systems allow the introduction of a new type of configuration-dependent excess parameters in the definition of the thermodynamic function of solid solutions described by the CVM or the CSA. These parameters greatly improve the precision of these thermodynamic models based on experimental evidences found in the literature. A new parameterization approach of the MQMPA model of metallic liquid solutions is presented throughout this work. In this new approach, calculated pair fractions obtained from MC/MD simulations are taken into account as well as configuration-independent volumetric relaxation effects (regular like excess parameters) in order to parameterize precisely the Gibbs energy function of metallic melts. The generation of a complete set of fully consistent thermodynamic, physical and structural data for solid, liquid, and stoichiometric compounds and the subsequent parameterization of their respective thermodynamic model lead to the first description of the complete Al-Zr phase diagram in the range of composition [0 ≤ XZr ≤ 5 / 9] based on theoretical and fully consistent thermodynamic properties. MC and MD simulations are performed for the Al-Zr system to define for the first time the precise thermodynamic behaviour of the amorphous phase for its entire range of composition. Finally, all the thermodynamic models for the liquid phase, the FCC solid solution and the amorphous phase are used to define conditions based on thermodynamic and volumetric considerations that favor the amorphization of Al-Zr alloys.

Glossary – dCHPP (CHP Policies and incentives database)

EPA Pesticide Factsheets

This glossary provides descriptions of the policy and incentive types included in the CHP Partnership's CHP Policies and incentives database (dCHPP), as well as the frequency with which the EPA updates each type.

An internally consistent set of thermodynamic data for twentyone CaO-Al2O3-SiO2- H2O phases by linear parametric programming

NASA Astrophysics Data System (ADS)

Halbach, Heiner; Chatterjee, Niranjan D.

1984-11-01

The technique of linear parametric programming has been applied to derive sets of internally consistent thermodynamic data for 21 condensed phases of the quaternary system CaO-Al2O3-SiO2-H2O (CASH) (Table 4). This was achieved by simultaneously processing: a) calorimetric data for 16 of these phases (Table 1), and b) experimental phase equilibria reversal brackets for 27 reactions (Table 3) involving these phases. Calculation of equilibrium P-T curves of several arbitrarily picked reactions employing the preferred set of internally consistent thermodynamic data from Table 4 shows that the input brackets are invariably satisfied by the calculations (Fig. 2a). By contrast, the same equilibria calculated on the basis of a set of thermodynamic data derived by applying statistical methods to a large body of comparable input data (Haas et al. 1981; Hemingway et al. 1982) do not necessarily agree with the experimental reversal brackets. Prediction of some experimentally investigated phase relations not included into the linear programming input database also appears to be remarkably successful. Indications are, therefore, that the thermodynamic data listed in Table 4 may be used with confidence to predict geologic phase relations in the CASH system with considerable accuracy. For such calculated phase diagrams and their petrological implications, the reader's attention is drawn to the paper by Chatterjee et al. (1984).

Extension of Generalized Fluid System Simulation Program's Fluid Property Database

NASA Technical Reports Server (NTRS)

Patel, Kishan

2011-01-01

This internship focused on the development of additional capabilities for the General Fluid Systems Simulation Program (GFSSP). GFSSP is a thermo-fluid code used to evaluate system performance by a finite volume-based network analysis method. The program was developed primarily to analyze the complex internal flow of propulsion systems and is capable of solving many problems related to thermodynamics and fluid mechanics. GFSSP is integrated with thermodynamic programs that provide fluid properties for sub-cooled, superheated, and saturation states. For fluids that are not included in the thermodynamic property program, look-up property tables can be provided. The look-up property tables of the current release version can only handle sub-cooled and superheated states. The primary purpose of the internship was to extend the look-up tables to handle saturated states. This involves a) generation of a property table using REFPROP, a thermodynamic property program that is widely used, and b) modifications of the Fortran source code to read in an additional property table containing saturation data for both saturated liquid and saturated vapor states. Also, a method was implemented to calculate the thermodynamic properties of user-fluids within the saturation region, given values of pressure and enthalpy. These additions required new code to be written, and older code had to be adjusted to accommodate the new capabilities. Ultimately, the changes will lead to the incorporation of this new capability in future versions of GFSSP. This paper describes the development and validation of the new capability.

Thermodynamics of soluble fission products cesium and iodine in the Molten Salt Reactor

NASA Astrophysics Data System (ADS)

Capelli, E.; Beneš, O.; Konings, R. J. M.

2018-04-01

The present study describes the full thermodynamic assessment of the Li,Cs,Th//F,I system. The existing database for the relevant fluoride salts considered as fuel for the Molten Salt Reactor (MSR) has been extended with two key fission products, cesium and iodine. A complete evaluation of all the common-ion binary and ternary sub-systems of the LiF-ThF4-CsF-LiI-ThI4-CsI system has been performed and the optimized parameters are presented in this work. New equilibrium data have been measured using Differential Scanning Calorimetry and were used to assess the reciprocal ternary systems and confirm the extrapolated phase diagrams. The developed database significantly contributes to the understanding of the behaviour of cesium and iodine in the MSR, which strongly depends on their concentration and chemical form. Cesium bonded with fluorine is well retained in the fuel mixture while in the form of CsI the solubility of these elements is very limited. Finally, the influence of CsI and CsF on the physico-chemical properties of the fuel mixture was calculated as function of composition.

Nonrelativistic fluids on scale covariant Newton-Cartan backgrounds

NASA Astrophysics Data System (ADS)

Mitra, Arpita

2017-12-01

The nonrelativistic covariant framework for fields is extended to investigate fields and fluids on scale covariant curved backgrounds. The scale covariant Newton-Cartan background is constructed using the localization of space-time symmetries of nonrelativistic fields in flat space. Following this, we provide a Weyl covariant formalism which can be used to study scale invariant fluids. By considering ideal fluids as an example, we describe its thermodynamic and hydrodynamic properties and explicitly demonstrate that it satisfies the local second law of thermodynamics. As a further application, we consider the low energy description of Hall fluids. Specifically, we find that the gauge fields for scale transformations lead to corrections of the Wen-Zee and Berry phase terms contained in the effective action.

Temperature Dependence of Thermodynamic Properties of Thallium Chloride and Thallium Bromide

NASA Astrophysics Data System (ADS)

Kavanoz, H. B.

2015-02-01

Thermodynamic properties as lattice parameters, thermal expansion, heat capacities Cp and Cv, bulk modulus, and Gruneisen parameter of ionic halides TlCl and TlBr in solid and liquid phases were studied using classical molecular dynamics simulation (MD) with interionic Vashistha-Rahman (VR) model potential. In addition to the static and transport properties which have been previously reported by the author [13], this study further confirms that temperature dependence of the calculated thermophysical properties of TlCl and TlBr are in agreement with the available experimental data at both solid and liquid phases in terms of providing an alternative rigid ion potential. The results give a fairly good description of TlCl and TlBr in the temperature range 10-1000 K.

Energy in the environment and the second law of thermodynamics

NASA Technical Reports Server (NTRS)

Mueller, R. F.

1972-01-01

The relationship between the consumption of energy by technological cultures and the second law of thermodynamics is discussed. The analysis is based on a description of the operation of a mechanical device which consumes energy. It is concluded that the flow of energy in manifold spontaneous conditions, which play a vital role in the operation of any technological process, remove most of the energy flow path from the control of the operator. It is stated that the increased efficiency of a process can benefit the environment only as much as this efficiency enables the total energy input to be reduced for a given level of production and increasing efficiency cannot meet the problems of an increased rate of energy utilization.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

PubMed

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D; Cox, Kenneth R; Chapman, Walter G

2017-04-28

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information

NASA Astrophysics Data System (ADS)

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D.; Cox, Kenneth R.; Chapman, Walter G.

2017-04-01

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Palaeo-sea-level and palaeo-ice-sheet databases: problems, strategies, and perspectives

NASA Astrophysics Data System (ADS)

Düsterhus, André; Rovere, Alessio; Carlson, Anders E.; Horton, Benjamin P.; Klemann, Volker; Tarasov, Lev; Barlow, Natasha L. M.; Bradwell, Tom; Clark, Jorie; Dutton, Andrea; Gehrels, W. Roland; Hibbert, Fiona D.; Hijma, Marc P.; Khan, Nicole; Kopp, Robert E.; Sivan, Dorit; Törnqvist, Torbjörn E.

2016-04-01

Sea-level and ice-sheet databases have driven numerous advances in understanding the Earth system. We describe the challenges and offer best strategies that can be adopted to build self-consistent and standardised databases of geological and geochemical information used to archive palaeo-sea-levels and palaeo-ice-sheets. There are three phases in the development of a database: (i) measurement, (ii) interpretation, and (iii) database creation. Measurement should include the objective description of the position and age of a sample, description of associated geological features, and quantification of uncertainties. Interpretation of the sample may have a subjective component, but it should always include uncertainties and alternative or contrasting interpretations, with any exclusion of existing interpretations requiring a full justification. During the creation of a database, an approach based on accessibility, transparency, trust, availability, continuity, completeness, and communication of content (ATTAC3) must be adopted. It is essential to consider the community that creates and benefits from a database. We conclude that funding agencies should not only consider the creation of original data in specific research-question-oriented projects, but also include the possibility of using part of the funding for IT-related and database creation tasks, which are essential to guarantee accessibility and maintenance of the collected data.

Irreversible thermodynamics of open chemical networks. I. Emergent cycles and broken conservation laws

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polettini, Matteo, E-mail: matteo.polettini@uni.lu; Esposito, Massimiliano

In this paper and Paper II, we outline a general framework for the thermodynamic description of open chemical reaction networks, with special regard to metabolic networks regulating cellular physiology and biochemical functions. We first introduce closed networks “in a box”, whose thermodynamics is subjected to strict physical constraints: the mass-action law, elementarity of processes, and detailed balance. We further digress on the role of solvents and on the seemingly unacknowledged property of network independence of free energy landscapes. We then open the system by assuming that the concentrations of certain substrate species (the chemostats) are fixed, whether because promptly regulatedmore » by the environment via contact with reservoirs, or because nearly constant in a time window. As a result, the system is driven out of equilibrium. A rich algebraic and topological structure ensues in the network of internal species: Emergent irreversible cycles are associated with nonvanishing affinities, whose symmetries are dictated by the breakage of conservation laws. These central results are resumed in the relation a + b = s{sup Y} between the number of fundamental affinities a, that of broken conservation laws b and the number of chemostats s{sup Y}. We decompose the steady state entropy production rate in terms of fundamental fluxes and affinities in the spirit of Schnakenberg's theory of network thermodynamics, paving the way for the forthcoming treatment of the linear regime, of efficiency and tight coupling, of free energy transduction, and of thermodynamic constraints for network reconstruction.« less

Irreversible thermodynamics of open chemical networks. I. Emergent cycles and broken conservation laws.

PubMed

Polettini, Matteo; Esposito, Massimiliano

2014-07-14

In this paper and Paper II, we outline a general framework for the thermodynamic description of open chemical reaction networks, with special regard to metabolic networks regulating cellular physiology and biochemical functions. We first introduce closed networks "in a box", whose thermodynamics is subjected to strict physical constraints: the mass-action law, elementarity of processes, and detailed balance. We further digress on the role of solvents and on the seemingly unacknowledged property of network independence of free energy landscapes. We then open the system by assuming that the concentrations of certain substrate species (the chemostats) are fixed, whether because promptly regulated by the environment via contact with reservoirs, or because nearly constant in a time window. As a result, the system is driven out of equilibrium. A rich algebraic and topological structure ensues in the network of internal species: Emergent irreversible cycles are associated with nonvanishing affinities, whose symmetries are dictated by the breakage of conservation laws. These central results are resumed in the relation a + b = s(Y) between the number of fundamental affinities a, that of broken conservation laws b and the number of chemostats s(Y). We decompose the steady state entropy production rate in terms of fundamental fluxes and affinities in the spirit of Schnakenberg's theory of network thermodynamics, paving the way for the forthcoming treatment of the linear regime, of efficiency and tight coupling, of free energy transduction, and of thermodynamic constraints for network reconstruction.

Irreversible thermodynamics of open chemical networks. I. Emergent cycles and broken conservation laws

NASA Astrophysics Data System (ADS)

Polettini, Matteo; Esposito, Massimiliano

2014-07-01

In this paper and Paper II, we outline a general framework for the thermodynamic description of open chemical reaction networks, with special regard to metabolic networks regulating cellular physiology and biochemical functions. We first introduce closed networks "in a box", whose thermodynamics is subjected to strict physical constraints: the mass-action law, elementarity of processes, and detailed balance. We further digress on the role of solvents and on the seemingly unacknowledged property of network independence of free energy landscapes. We then open the system by assuming that the concentrations of certain substrate species (the chemostats) are fixed, whether because promptly regulated by the environment via contact with reservoirs, or because nearly constant in a time window. As a result, the system is driven out of equilibrium. A rich algebraic and topological structure ensues in the network of internal species: Emergent irreversible cycles are associated with nonvanishing affinities, whose symmetries are dictated by the breakage of conservation laws. These central results are resumed in the relation a + b = sY between the number of fundamental affinities a, that of broken conservation laws b and the number of chemostats sY. We decompose the steady state entropy production rate in terms of fundamental fluxes and affinities in the spirit of Schnakenberg's theory of network thermodynamics, paving the way for the forthcoming treatment of the linear regime, of efficiency and tight coupling, of free energy transduction, and of thermodynamic constraints for network reconstruction.

Building Vietnamese Herbal Database Towards Big Data Science in Nature-Based Medicine

DTIC Science & Technology

2018-01-04

metabolites, diseases, and geography in order to convey a composite description of each individual species. VHO consists of 2881 species, 10887 metabolites...plants, metabolites, diseases, and geography in order to convey a composite description of each individual species. VHO consists of 2881 species...feature description are extremely diverse and highly redundant. Besides the original words or the key words for description , there are millions of

Observational database for studies of nearby universe

NASA Astrophysics Data System (ADS)

Kaisina, E. I.; Makarov, D. I.; Karachentsev, I. D.; Kaisin, S. S.

2012-01-01

We present the description of a database of galaxies of the Local Volume (LVG), located within 10 Mpc around the Milky Way. It contains more than 800 objects. Based on an analysis of functional capabilities, we used the PostgreSQL DBMS as a management system for our LVG database. Applying semantic modelling methods, we developed a physical ER-model of the database. We describe the developed architecture of the database table structure, and the implemented web-access, available at http://www.sao.ru/lv/lvgdb.

Quantification of the Uncertainties for the Space Launch System Liftoff/Transition and Ascent Databases

NASA Technical Reports Server (NTRS)

Favaregh, Amber L.; Houlden, Heather P.; Pinier, Jeremy T.

2016-01-01

A detailed description of the uncertainty quantification process for the Space Launch System Block 1 vehicle configuration liftoff/transition and ascent 6-Degree-of-Freedom (DOF) aerodynamic databases is presented. These databases were constructed from wind tunnel test data acquired in the NASA Langley Research Center 14- by 22-Foot Subsonic Wind Tunnel and the Boeing Polysonic Wind Tunnel in St. Louis, MO, respectively. The major sources of error for these databases were experimental error and database modeling errors.

Phase-field modelling of microstructure formation during the solidification of continuously cast low carbon and HSLA steels

NASA Astrophysics Data System (ADS)

Böttger, B.; Apel, M.; Santillana, B.; Eskin, D. G.

2012-07-01

Cracking in continuous casting of steels has been one of the main problems for decades. Many of the cracks that occur during solidification are hot tears. To better understand the factors leading to this defect, microstructure formation is simulated for a low carbon (LCAK) and two high strength low alloyed (HSLA) steel grades during the initial stage of the process where the first solidified shell is formed inside the mould and where breakouts typically occur. 2D simulation is performed using the multiphase-field software MICRESS [1], which is coupled to the thermodynamic database TCFE6 [2] and the mobility database MOB2 [2], taking into account all elements which may have a relevant effect on the mechanical properties and structure formation during or subsequent to solidification. The use of a moving-frame boundary condition allows travelling through the entire solidification history starting from the slab surface, and tracking the morphology changes during growth of the shell. A heterogeneous nucleation model is included to permit the description of morphological transitions between the initial solidification and the subsequent columnar growth region. Furthermore, a macroscopic one-dimensional temperature solver is integrated to account for the transient and nonlinear temperature field during the initial stage of continuous casting. The external heat flux boundary conditions for this process were derived from thermal process data of the industrial slab caster. The simulation results for the three steel grades have been validated by thickness measurements of breakout shells and microstructure observation of the corresponding grades. Furthermore, the primary dendrite spacing has been measured across the whole thickness of the shell and compared with the simulated microstructures. Significant microstructure differences between the steel grades are discussed and correlated with their hot-cracking behavior.

Thermodynamic description of Hofmeister effects on the LCST of thermosensitive polymers.

PubMed

Heyda, Jan; Dzubiella, Joachim

2014-09-18

Cosolvent effects on protein or polymer collapse transitions are typically discussed in terms of a two-state free energy change that is strictly linear in cosolute concentration. Here we investigate in detail the nonlinear thermodynamic changes of the collapse transition occurring at the lower critical solution temperature (LCST) of the role-model polymer poly(N-isopropylacrylamide) [PNIPAM] induced by Hofmeister salts. First, we establish an equation, based on the second-order expansion of the two-state free energy in concentration and temperature space, which excellently fits the experimental LCST curves and enables us to directly extract the corresponding thermodynamic parameters. Linear free energy changes, grounded on generic excluded-volume mechanisms, are indeed found for strongly hydrated kosmotropes. In contrast, for weakly hydrated chaotropes, we find significant nonlinear changes related to higher order thermodynamic derivatives of the preferential interaction parameter between salts and polymer. The observed non-monotonic behavior of the LCST can then be understood from a not yet recognized sign change of the preferential interaction parameter with salt concentration. Finally, we find that solute partitioning models can possibly predict the linear free energy changes for the kosmotropes, but fail for chaotropes. Our findings cast strong doubt on their general applicability to protein unfolding transitions induced by chaotropes.

Microcomputer-Based Genetics Office Database System

PubMed Central

Cutts, James H.; Mitchell, Joyce A.

1985-01-01

A database management system (Genetics Office Automation System, GOAS) has been developed for the Medical Genetics Unit of the University of Missouri. The system, which records patients' visits to the Unit's genetic and prenatal clinics, has been implemented on an IBM PC/XT microcomputer. A description of the system, the reasons for implementation, its databases, and uses are presented.

Proceedings of the International Conference (7th) on Machine Learning Held in Austin, Texas on 21-23 June 1990

DTIC Science & Technology

1990-06-23

experiment was carried out for I(a2 I C1) = I(a2 C 2 ) = 1(a2 0 C3) = 0.33 both the databases . The number of sub-descriptions 1(a3 I C1) = I(a3 C 2 ) = l...for the second database is + 1(a2 I C2 )) + f(ep2 I C2) * as shown in table 4. The nurber of sub-descriptions (I(al I C2) + I(a2 I C2 )) is once...tends to degrade the performance [Chan 75]. path of C3]. Application 2 : The database is the 1984 Congres- sional voting pattern records consisting of

Computer program for Stirling engine performance calculations

NASA Technical Reports Server (NTRS)

Tew, R. C., Jr.

1983-01-01

The thermodynamic characteristics of the Stirling engine were analyzed and modeled on a computer to support its development as a possible alternative to the automobile spark ignition engine. The computer model is documented. The documentation includes a user's manual, symbols list, a test case, comparison of model predictions with test results, and a description of the analytical equations used in the model.

Thermomechanical Modeling of Shape Memory Alloys and Applications

NASA Astrophysics Data System (ADS)

Lexcellent, C.; Leclercq, S.

The aim of the present paper is a general macroscopic description of the thermomechanical behavior of shape memory alloys (SMA). We use for framework the thermodynamics of irreversible processes. This model is efficient for describing the behavior of "smart" structures as a bronchial, a tentacle element and an prosthesis hybrid structure made of Ti Ni SMA wires embedded in a resin epoxy matrix.

Viewpoint: Exorcizing Maxwell’s demon

DOE PAGES

Deffner, Sebastian

2015-12-01

Here, physicists have been haunted by the idea of Maxwell's demon for almost 150 years. The beast, conjured in a thought experiment by James Clerk Maxwell, sorts particles in a gas according to their speeds, thus transferring heat from the colder, evenly mixed gas to the region containing the hotter, high-speed particles. At first sight, the demon appears to violate the second law of thermodynamics. But the paradox can be resolved by realizing that work must be performed on the demon for it to do its job properly. This description isn’t entirely satisfying, however, as it introduces an external—not necessarilymore » physical—entity to do work on the demon. Jukka Pekola and colleagues of Aalto University in Finland [1] have now exorcised such nonphysical beings by realizing a nanodevice equivalent to a Maxwell's demon (Fig. 1), but one whose operation doesn’t depend on an external entity. This so-called autonomous device, also known as an information machine, is completely self-contained. So far, autonomous demons have been a purely theoretical concept; this new experimental system provides a way to test formulations of fundamental axioms of thermodynamics and descriptions of information processing.« less

Stochastic thermodynamics and entropy production of chemical reaction systems

NASA Astrophysics Data System (ADS)

Tomé, Tânia; de Oliveira, Mário J.

2018-06-01

We investigate the nonequilibrium stationary states of systems consisting of chemical reactions among molecules of several chemical species. To this end, we introduce and develop a stochastic formulation of nonequilibrium thermodynamics of chemical reaction systems based on a master equation defined on the space of microscopic chemical states and on appropriate definitions of entropy and entropy production. The system is in contact with a heat reservoir and is placed out of equilibrium by the contact with particle reservoirs. In our approach, the fluxes of various types, such as the heat and particle fluxes, play a fundamental role in characterizing the nonequilibrium chemical state. We show that the rate of entropy production in the stationary nonequilibrium state is a bilinear form in the affinities and the fluxes of reaction, which are expressed in terms of rate constants and transition rates, respectively. We also show how the description in terms of microscopic states can be reduced to a description in terms of the numbers of particles of each species, from which follows the chemical master equation. As an example, we calculate the rate of entropy production of the first and second Schlögl reaction models.

Development of a Thermodynamic Model for the Hanford Tank Waste Operations Simulator - 12193

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carter, Robert; Seniow, Kendra

The Hanford Tank Waste Operations Simulator (HTWOS) is the current tool used by the Hanford Tank Operations Contractor for system planning and assessment of different operational strategies. Activities such as waste retrievals in the Hanford tank farms and washing and leaching of waste in the Waste Treatment and Immobilization Plant (WTP) are currently modeled in HTWOS. To predict phase compositions during these activities, HTWOS currently uses simple wash and leach factors that were developed many years ago. To improve these predictions, a rigorous thermodynamic framework has been developed based on the multi-component Pitzer ion interaction model for use with severalmore » important chemical species in Hanford tank waste. These chemical species are those with the greatest impact on high-level waste glass production in the WTP and whose solubility depends on the processing conditions. Starting with Pitzer parameter coefficients and species chemical potential coefficients collated from open literature sources, reconciliation with published experimental data led to a self-consistent set of coefficients known as the HTWOS Pitzer database. Using Gibbs energy minimization with the Pitzer ion interaction equations in Microsoft Excel,1 a number of successful predictions were made for the solubility of simple mixtures of the chosen species. Currently, this thermodynamic framework is being programmed into HTWOS as the mechanism for determining the solid-liquid phase distributions for the chosen species, replacing their simple wash and leach factors. Starting from a variety of open literature sources, a collection of Pitzer parameters and species chemical potentials, as functions of temperature, was tested for consistency and accuracy by comparison with available experimental thermodynamic data (e.g., osmotic coefficients and solubility). Reconciliation of the initial set of parameter coefficients with the experimental data led to the development of the self-consistent set known as the HTWOS Pitzer database. Using Microsoft Excel to formulate the Gibbs energy minimization method and the multi-component Pitzer ion interaction equations, several predictions of the solubility of solute mixtures at various temperatures were made using the HTWOS Pitzer database coefficients. Examples of these predictions are shown in Figure 3 and Figure 4. A listing of the entire HTWOS Pitzer database can be found in RPP-RPT-50703. Currently, work is underway to install the Pitzer ion interaction model in HTWOS as the mechanism for determining the solid-liquid phase distributions of select waste constituents during tank retrievals and subsequent washing and leaching of the waste. Validation of the Pitzer ion interaction model in HTWOS will be performed with analytical laboratory data of actual tank waste. This change in HTWOS is expected to elicit shifts in mission criteria, such as mission end date and quantity of high-level waste glass produced by WTP, as predicted by HTWOS. These improvements to the speciation calculations in HTWOS, however, will establish a better planning basis and facilitate more effective and efficient future operations of the WTP. (authors)« less

Modelling of the reactive transport for rock salt-brine in geological repository systems based on improved thermodynamic database (Invited)

NASA Astrophysics Data System (ADS)

Müller, W.; Alkan, H.; Xie, M.; Moog, H.; Sonnenthal, E. L.

2009-12-01

The release and migration of toxic contaminants from the disposed wastes is one of the main issues in long-term safety assessment of geological repositories. In the engineered and geological barriers around the nuclear waste emplacements chemical interactions between the components of the system may affect the isolation properties considerably. As the chemical issues change the transport properties in the near and far field of a nuclear repository, modelling of the transport should also take the chemistry into account. The reactive transport modelling consists of two main components: a code that combines the possible chemical reactions with thermo-hydrogeological processes interactively and a thermodynamic databank supporting the required parameters for the calculation of the chemical reactions. In the last decade many thermo-hydrogeological codes were upgraded to include the modelling of the chemical processes. TOUGHREACT is one of these codes. This is an extension of the well known simulator TOUGH2 for modelling geoprocesses. The code is developed by LBNL (Lawrence Berkeley National Laboratory, Univ. of California) for the simulation of the multi-phase transport of gas and liquid in porous media including heat transfer. After the release of its first version in 1998, this code has been applied and improved many times in conjunction with considerations for nuclear waste emplacement. A recent version has been extended to calculate ion activities in concentrated salt solutions applying the Pitzer model. In TOUGHREACT, the incorporated equation of state module ECO2N is applied as the EOS module for non-isothermal multiphase flow in a fluid system of H2O-NaCl-CO2. The partitioning of H2O and CO2 between liquid and gas phases is modelled as a function of temperature, pressure, and salinity. This module is applicable for waste repositories being expected to generate or having originally CO2 in the fluid system. The enhanced TOUGHREACT uses an EQ3/6-formatted database for both Pitzer ion-interaction parameters and thermodynamic equilibrium constants. The reliability of the parameters is as important as the accuracy of the modelling tool. For this purpose the project THEREDA (www.thereda.de)was set up. The project aims at a comprehensive and internally consistent thermodynamic reference database for geochemical modelling of near and far-field processes occurring in repositories for radioactive wastes in various host rock formations. In the framework of the project all data necessary to perform thermodynamic equilibrium calculations for elevated temperature in the system of oceanic salts are under revision, and it is expected that related data will be available for download by 2010-03. In this paper the geochemical issues that can play an essential role for the transport of radioactive contaminants within and around waste repositories are discussed. Some generic calculations are given to illustrate the geochemical interactions and their probable effects on the transport properties around HLW emplacements and on CO2 generating and/or containing repository systems.

The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bessinger, Brad; Apps, John A.

2003-03-23

A comprehensive thermodynamic database based on the Helgeson-Kirkham-Flowers (HKF) equation of state was developed for metal complexes in hydrothermal systems. Because this equation of state has been shown to accurately predict standard partial molal thermodynamic properties of aqueous species at elevated temperatures and pressures, this study provides the necessary foundation for future exploration into transport and depositional processes in polymetallic ore deposits. The HKF equation of state parameters for gold, arsenic, antimony, mercury, and silver sulfide and hydroxide complexes were derived from experimental equilibrium constants using nonlinear regression calculations. In order to ensure that the resulting parameters were internally consistent,more » those experiments utilizing incompatible thermodynamic data were re-speciated prior to regression. Because new experimental studies were used to revise the HKF parameters for H2S0 and HS-1, those metal complexes for which HKF parameters had been previously derived were also updated. It was found that predicted thermodynamic properties of metal complexes are consistent with linear correlations between standard partial molal thermodynamic properties. This result allowed assessment of several complexes for which experimental data necessary to perform regression calculations was limited. Oxygen fugacity-temperature diagrams were calculated to illustrate how thermodynamic data improves our understanding of depositional processes. Predicted thermodynamic properties were used to investigate metal transport in Carlin-type gold deposits. Assuming a linear relationship between temperature and pressure, metals are predicted to predominantly be transported as sulfide complexes at a total aqueous sulfur concentration of 0.05 m. Also, the presence of arsenic and antimony mineral phases in the deposits are shown to restrict mineralization within a limited range of chemical conditions. Finally, at a lesser aqueous sulfur concentration of 0.01 m, host rock sulfidation can explain the origin of arsenic and antimony minerals within the paragenetic sequence.« less

Phase-field simulation of microstructure formation in technical castings - A self-consistent homoenthalpic approach to the micro-macro problem

NASA Astrophysics Data System (ADS)

Böttger, B.; Eiken, J.; Apel, M.

2009-10-01

Performing microstructure simulation of technical casting processes suffers from the strong interdependency between latent heat release due to local microstructure formation and heat diffusion on the macroscopic scale: local microstructure formation depends on the macroscopic heat fluxes and, in turn, the macroscopic temperature solution depends on the latent heat release, and therefore on the microstructure formation, in all parts of the casting. A self-consistent homoenthalpic approximation to this micro-macro problem is proposed, based on the assumption of a common enthalpy-temperature relation for the whole casting which is used for the description of latent heat production on the macroscale. This enthalpy-temperature relation is iteratively obtained by phase-field simulations on the microscale, thus taking into account the specific morphological impact on the latent heat production. This new approach is discussed and compared to other approximations for the coupling of the macroscopic heat flux to complex microstructure models. Simulations are performed for the binary alloy Al-3at%Cu, using a multiphase-field solidification model which is coupled to a thermodynamic database. Microstructure formation is simulated for several positions in a simple model plate casting, using a one-dimensional macroscopic temperature solver which can be directly coupled to the microscopic phase-field simulation tool.

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 32 National Defense 6 2010-07-01 2010-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 32 National Defense 6 2013-07-01 2013-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 32 National Defense 6 2014-07-01 2014-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 32 National Defense 6 2011-07-01 2011-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 32 National Defense 6 2012-07-01 2012-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

Generalized thermodynamics of phase equilibria in scalar active matter

NASA Astrophysics Data System (ADS)

Solon, Alexandre P.; Stenhammar, Joakim; Cates, Michael E.; Kafri, Yariv; Tailleur, Julien

2018-02-01

Motility-induced phase separation (MIPS) arises generically in fluids of self-propelled particles when interactions lead to a kinetic slowdown at high densities. Starting from a continuum description of scalar active matter akin to a generalized Cahn-Hilliard equation, we give a general prescription for the mean densities of coexisting phases in flux-free steady states that amounts, at a hydrodynamics scale, to extremizing an effective free energy. We illustrate our approach on two well-known models: self-propelled particles interacting either through a density-dependent propulsion speed or via direct pairwise forces. Our theory accounts quantitatively for their phase diagrams, providing a unified description of MIPS.

Is it the shape of the cavity, or the shape of the water in the cavity?

NASA Astrophysics Data System (ADS)

Snyder, Phillip W.; Lockett, Matthew R.; Moustakas, Demetri T.; Whitesides, George M.

2014-04-01

Historical interpretations of the thermodynamics characterizing biomolecular recognition have marginalized the role of water. An important (even, perhaps, dominant) contribution to molecular recognition in water comes from the "hydrophobic effect," in which non-polar portions of a ligand interact preferentially with non-polar regions of a protein. Water surrounds the ligand, and water fills the binding pocket of the protein: when the protein-ligand complex forms, and hydrophobic surfaces of the binding pocket and the ligand approach one another, the molecules (and hydrogen-bonded networks of molecules) of water associated with both surfaces rearrange and, in part, entirely escape into the bulk solution. It is now clear that neither of the two most commonly cited rationalizations for the hydrophobic effect-an entropy-dominated hydrophobic effect, in which ordered waters at the surface of the ligand, and water at the surface of the protein, are released to the bulk upon binding, and a "lock-and-key" model, in which the surface of a ligand interacts directly with a surface of a protein having a complementary shape-can account for water-mediated interactions between the ligand and the protein, and neither is sufficient to account for the experimental observation of both entropy- andenthalpy-dominated hydrophobic effects. What is now clear is that there is no single hydrophobic effect, with a universally applicable, common, thermodynamic description: different processes (i.e., partitioning between phases of different hydrophobicity, aggregation in water, and binding) with different thermodynamics, depend on the molecular-level details of the structures of the molecules involved, and of the aggregates that form. A "water-centric" description of the hydrophobic effect in biomolecular recognition focuses on the structures of water surrounding the ligand, and of water filling the binding pocket of the protein, both before and after binding. This view attributes the hydrophobic effect to changes in the free energy of the networks of hydrogen bonds that are formed, broken, or re-arranged when two hydrophobic surfaces approach (but do not necessarily contact) one another. The details of the molecular topography (and the polar character) of the mole- cular surfaces play an important role in determining the structure of these networks of hydrogen-bonded waters, and in the thermodynamic description of the hydrophobic effect(s). Theorists have led the formulation of this "water-centric view", although experiments are now supplying support for it. It poses complex problems for would-be "designers" of protein-ligand interactions, and for so-called "rational drug design".

First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides

DOE PAGES

Ming, Wenmei; Yoon, Mina; Univ. of Tennessee, Knoxville, TN; ...

2016-10-21

Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. Experimentally, however, 2D electrides have been only found in a couple of layered nitrides and carbides. We report new thermodynamically stable alkaline-earth based 2D electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation. The method was applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions. Wemore » also revealed that the stability of a layered 2D electride structure is closely related to the cation/anion size ratio; stable 2D electrides possess a sufficiently large cation/anion size ratio to minimize electrostatic energy among cations, anions, and anionic electrons. This work demonstrates a new avenue to the discovery of thermodynamically stable 2D electrides beyond experimental material databases and provides new insight into the principles of electride design.« less

Raman Scattering Study of Supercritical Bi-Component Mixtures Injected into a Subcritical Environment

DTIC Science & Technology

2007-09-01

Technology (NIST) [7]. SUPERTRAPP is an interactive computer database designed to predict the thermodynamic and transport properties of fluid mixtures...of liquid sprays. However, the potential core computation is done for all the Raman scattering injection conditions to compare the condensed phase...spaced from the Rayleigh component suggesting that they contain the same information about the vibrational quantum energy. The intensity

West Virginia yellow-poplar lumber defect database

Treesearch

Lawrence E. Osborn; Charles J. Gatchell; Curt C. Hassler; Curt C. Hassler

1992-01-01

Describes the data collection methods and the format of the new West Virginia yellow-poplar lumber defect database that was developed for use with computer simulation programs. The database contains descriptions of 627 boards, totaling approximately 3,800 board. feet, collected in West Virginia in grades FAS, FASlF, No. 1 Common, No. 2A Common, and No. 2B Common. The...

Distributing the ERIC Database on SilverPlatter Compact Disc--A Brief Case History.

ERIC Educational Resources Information Center

Brandhorst, Ted

This description of the development of the Education Resources Information Center (ERIC) compact disc by two companies, SilverPlatter and ORI, Inc., provides background information on ERIC and the ERIC database, discusses reasons for choosing to put the ERIC database on compact discs, and describes the formulation of an ERIC CD-ROM team as part of…

TogoTable: cross-database annotation system using the Resource Description Framework (RDF) data model.

PubMed

Kawano, Shin; Watanabe, Tsutomu; Mizuguchi, Sohei; Araki, Norie; Katayama, Toshiaki; Yamaguchi, Atsuko

2014-07-01

TogoTable (http://togotable.dbcls.jp/) is a web tool that adds user-specified annotations to a table that a user uploads. Annotations are drawn from several biological databases that use the Resource Description Framework (RDF) data model. TogoTable uses database identifiers (IDs) in the table as a query key for searching. RDF data, which form a network called Linked Open Data (LOD), can be searched from SPARQL endpoints using a SPARQL query language. Because TogoTable uses RDF, it can integrate annotations from not only the reference database to which the IDs originally belong, but also externally linked databases via the LOD network. For example, annotations in the Protein Data Bank can be retrieved using GeneID through links provided by the UniProt RDF. Because RDF has been standardized by the World Wide Web Consortium, any database with annotations based on the RDF data model can be easily incorporated into this tool. We believe that TogoTable is a valuable Web tool, particularly for experimental biologists who need to process huge amounts of data such as high-throughput experimental output. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

Access to digital library databases in higher education: design problems and infrastructural gaps.

PubMed

Oswal, Sushil K

2014-01-01

After defining accessibility and usability, the author offers a broad survey of the research studies on digital content databases which have thus far primarily depended on data drawn from studies conducted by sighted researchers with non-disabled users employing screen readers and low vision devices. This article aims at producing a detailed description of the difficulties confronted by blind screen reader users with online library databases which now hold most of the academic, peer-reviewed journal and periodical content essential for research and teaching in higher education. The approach taken here is borrowed from descriptive ethnography which allows the author to create a complete picture of the accessibility and usability problems faced by an experienced academic user of digital library databases and screen readers. The author provides a detailed analysis of the different aspects of accessibility issues in digital databases under several headers with a special focus on full-text PDF files. The author emphasizes that long-term studies with actual, blind screen reader users employing both qualitative and computerized research tools can yield meaningful data for the designers and developers to improve these databases to a level that they begin to provide an equal access to the blind.

CVD2014-A Database for Evaluating No-Reference Video Quality Assessment Algorithms.

PubMed

Nuutinen, Mikko; Virtanen, Toni; Vaahteranoksa, Mikko; Vuori, Tero; Oittinen, Pirkko; Hakkinen, Jukka

2016-07-01

In this paper, we present a new video database: CVD2014-Camera Video Database. In contrast to previous video databases, this database uses real cameras rather than introducing distortions via post-processing, which results in a complex distortion space in regard to the video acquisition process. CVD2014 contains a total of 234 videos that are recorded using 78 different cameras. Moreover, this database contains the observer-specific quality evaluation scores rather than only providing mean opinion scores. We have also collected open-ended quality descriptions that are provided by the observers. These descriptions were used to define the quality dimensions for the videos in CVD2014. The dimensions included sharpness, graininess, color balance, darkness, and jerkiness. At the end of this paper, a performance study of image and video quality algorithms for predicting the subjective video quality is reported. For this performance study, we proposed a new performance measure that accounts for observer variance. The performance study revealed that there is room for improvement regarding the video quality assessment algorithms. The CVD2014 video database has been made publicly available for the research community. All video sequences and corresponding subjective ratings can be obtained from the CVD2014 project page (http://www.helsinki.fi/psychology/groups/visualcognition/).

TFBSshape: a motif database for DNA shape features of transcription factor binding sites.

PubMed

Yang, Lin; Zhou, Tianyin; Dror, Iris; Mathelier, Anthony; Wasserman, Wyeth W; Gordân, Raluca; Rohs, Remo

2014-01-01

Transcription factor binding sites (TFBSs) are most commonly characterized by the nucleotide preferences at each position of the DNA target. Whereas these sequence motifs are quite accurate descriptions of DNA binding specificities of transcription factors (TFs), proteins recognize DNA as a three-dimensional object. DNA structural features refine the description of TF binding specificities and provide mechanistic insights into protein-DNA recognition. Existing motif databases contain extensive nucleotide sequences identified in binding experiments based on their selection by a TF. To utilize DNA shape information when analysing the DNA binding specificities of TFs, we developed a new tool, the TFBSshape database (available at http://rohslab.cmb.usc.edu/TFBSshape/), for calculating DNA structural features from nucleotide sequences provided by motif databases. The TFBSshape database can be used to generate heat maps and quantitative data for DNA structural features (i.e., minor groove width, roll, propeller twist and helix twist) for 739 TF datasets from 23 different species derived from the motif databases JASPAR and UniPROBE. As demonstrated for the basic helix-loop-helix and homeodomain TF families, our TFBSshape database can be used to compare, qualitatively and quantitatively, the DNA binding specificities of closely related TFs and, thus, uncover differential DNA binding specificities that are not apparent from nucleotide sequence alone.

TFBSshape: a motif database for DNA shape features of transcription factor binding sites

PubMed Central

Yang, Lin; Zhou, Tianyin; Dror, Iris; Mathelier, Anthony; Wasserman, Wyeth W.; Gordân, Raluca; Rohs, Remo

2014-01-01

Transcription factor binding sites (TFBSs) are most commonly characterized by the nucleotide preferences at each position of the DNA target. Whereas these sequence motifs are quite accurate descriptions of DNA binding specificities of transcription factors (TFs), proteins recognize DNA as a three-dimensional object. DNA structural features refine the description of TF binding specificities and provide mechanistic insights into protein–DNA recognition. Existing motif databases contain extensive nucleotide sequences identified in binding experiments based on their selection by a TF. To utilize DNA shape information when analysing the DNA binding specificities of TFs, we developed a new tool, the TFBSshape database (available at http://rohslab.cmb.usc.edu/TFBSshape/), for calculating DNA structural features from nucleotide sequences provided by motif databases. The TFBSshape database can be used to generate heat maps and quantitative data for DNA structural features (i.e., minor groove width, roll, propeller twist and helix twist) for 739 TF datasets from 23 different species derived from the motif databases JASPAR and UniPROBE. As demonstrated for the basic helix-loop-helix and homeodomain TF families, our TFBSshape database can be used to compare, qualitatively and quantitatively, the DNA binding specificities of closely related TFs and, thus, uncover differential DNA binding specificities that are not apparent from nucleotide sequence alone. PMID:24214955

The SBOL Stack: A Platform for Storing, Publishing, and Sharing Synthetic Biology Designs.

PubMed

Madsen, Curtis; McLaughlin, James Alastair; Mısırlı, Göksel; Pocock, Matthew; Flanagan, Keith; Hallinan, Jennifer; Wipat, Anil

2016-06-17

Recently, synthetic biologists have developed the Synthetic Biology Open Language (SBOL), a data exchange standard for descriptions of genetic parts, devices, modules, and systems. The goals of this standard are to allow scientists to exchange designs of biological parts and systems, to facilitate the storage of genetic designs in repositories, and to facilitate the description of genetic designs in publications. In order to achieve these goals, the development of an infrastructure to store, retrieve, and exchange SBOL data is necessary. To address this problem, we have developed the SBOL Stack, a Resource Description Framework (RDF) database specifically designed for the storage, integration, and publication of SBOL data. This database allows users to define a library of synthetic parts and designs as a service, to share SBOL data with collaborators, and to store designs of biological systems locally. The database also allows external data sources to be integrated by mapping them to the SBOL data model. The SBOL Stack includes two Web interfaces: the SBOL Stack API and SynBioHub. While the former is designed for developers, the latter allows users to upload new SBOL biological designs, download SBOL documents, search by keyword, and visualize SBOL data. Since the SBOL Stack is based on semantic Web technology, the inherent distributed querying functionality of RDF databases can be used to allow different SBOL stack databases to be queried simultaneously, and therefore, data can be shared between different institutes, centers, or other users.

Consensus and conflict cards for metabolic pathway databases

PubMed Central

2013-01-01

Background The metabolic network of H. sapiens and many other organisms is described in multiple pathway databases. The level of agreement between these descriptions, however, has proven to be low. We can use these different descriptions to our advantage by identifying conflicting information and combining their knowledge into a single, more accurate, and more complete description. This task is, however, far from trivial. Results We introduce the concept of Consensus and Conflict Cards (C2Cards) to provide concise overviews of what the databases do or do not agree on. Each card is centered at a single gene, EC number or reaction. These three complementary perspectives make it possible to distinguish disagreements on the underlying biology of a metabolic process from differences that can be explained by different decisions on how and in what detail to represent knowledge. As a proof-of-concept, we implemented C2CardsHuman, as a web application http://www.molgenis.org/c2cards, covering five human pathway databases. Conclusions C2Cards can contribute to ongoing reconciliation efforts by simplifying the identification of consensus and conflicts between pathway databases and lowering the threshold for experts to contribute. Several case studies illustrate the potential of the C2Cards in identifying disagreements on the underlying biology of a metabolic process. The overviews may also point out controversial biological knowledge that should be subject of further research. Finally, the examples provided emphasize the importance of manual curation and the need for a broad community involvement. PMID:23803311

Consensus and conflict cards for metabolic pathway databases.

PubMed

Stobbe, Miranda D; Swertz, Morris A; Thiele, Ines; Rengaw, Trebor; van Kampen, Antoine H C; Moerland, Perry D

2013-06-26

The metabolic network of H. sapiens and many other organisms is described in multiple pathway databases. The level of agreement between these descriptions, however, has proven to be low. We can use these different descriptions to our advantage by identifying conflicting information and combining their knowledge into a single, more accurate, and more complete description. This task is, however, far from trivial. We introduce the concept of Consensus and Conflict Cards (C₂Cards) to provide concise overviews of what the databases do or do not agree on. Each card is centered at a single gene, EC number or reaction. These three complementary perspectives make it possible to distinguish disagreements on the underlying biology of a metabolic process from differences that can be explained by different decisions on how and in what detail to represent knowledge. As a proof-of-concept, we implemented C₂Cards(Human), as a web application http://www.molgenis.org/c2cards, covering five human pathway databases. C₂Cards can contribute to ongoing reconciliation efforts by simplifying the identification of consensus and conflicts between pathway databases and lowering the threshold for experts to contribute. Several case studies illustrate the potential of the C₂Cards in identifying disagreements on the underlying biology of a metabolic process. The overviews may also point out controversial biological knowledge that should be subject of further research. Finally, the examples provided emphasize the importance of manual curation and the need for a broad community involvement.

Quantum Behavior of an Autonomous Maxwell Demon

NASA Astrophysics Data System (ADS)

Chapman, Adrian; Miyake, Akimasa

2015-03-01

A Maxwell Demon is an agent that can exploit knowledge of a system's microstate to perform useful work. The second law of thermodynamics is only recovered upon taking into account the work required to irreversibly update the demon's memory, bringing information theoretic concepts into a thermodynamic framework. Recently, there has been interest in modeling a classical Maxwell demon as an autonomous physical system to study this information-work tradeoff explicitly. Motivated by the idea that states with non-local entanglement structure can be used as a computational resource, we ask whether these states have thermodynamic resource quality as well by generalizing a particular classical autonomous Maxwell demon to the quantum regime. We treat the full quantum description using a matrix product operator formalism, which allows us to handle quantum and classical correlations in a unified framework. Applying this, together with techniques from statistical mechanics, we are able to approximate nonlocal quantities such as the erasure performed on the demon's memory register when correlations are present. Finally, we examine how the demon may use these correlations as a resource to outperform its classical counterpart.

Hybrid quantum-classical modeling of quantum dot devices

NASA Astrophysics Data System (ADS)

Kantner, Markus; Mittnenzweig, Markus; Koprucki, Thomas

2017-11-01

The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semiclassical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: it enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.

On the universality of thermodynamics and η/s ratio for the charged Lovelock black branes

NASA Astrophysics Data System (ADS)

Cadoni, Mariano; Frassino, Antonia M.; Tuveri, Matteo

2016-05-01

We investigate general features of charged Lovelock black branes by giving a detailed description of geometrical, thermodynamic and holographic properties of charged Gauss-Bonnet (GB) black branes in five dimensions. We show that when expressed in terms of effective physical parameters, the thermodynamic behaviour of charged GB black branes is completely indistinguishable from that of charged Einstein black branes. Moreover, the extremal, near-horizon limit of the two classes of branes is exactly the same as they allow for the same AdS2 × R 3, near-horizon, exact solution. This implies that, although in the UV the associated dual QFTs are different, they flow in the IR to the same fixed point. The calculation of the shear viscosity to entropy ratio η/s confirms these results. Despite the GB dual plasma has in general a non-universal temperature-dependent η/s, it flows monotonically to the universal value 1 /4 π in the IR. For negative (positive) GB coupling constant, η/s is an increasing (decreasing) function of the temperature and the flow respects (violates) the KSS bound.

Global thermodynamics of confined inhomogeneous dilute gases: A semi-classical approach

NASA Astrophysics Data System (ADS)

Poveda-Cuevas, F. J.; Reyes-Ayala, I.; Seman, J. A.; Romero-Rochín, V.

2018-04-01

In this work we present our contribution to the Latin American School of Physics "Marcos Moshinsky" 2017 on Quantum Correlations which was held in Mexico City during the summer of 2017. We review the efforts that have been done to construct a global thermodynamic description of ultracold dilute gases confined in inhomogeneous potentials. This is difficult because the presence of this non-uniform trap makes the pressure of the gas to be a spatially dependent variable and its volume an ambiguously defined quantity. In this paper we introduce new global thermodynamic variables, equivalent to pressure and volume, and propose a realistic model of the equation of state of the system. This model is based on a mean-field approach which asymptotically reaches the Thomas-Fermi limit for a weakly interacting Bose gas. We put special emphasis to the transition between the normal and superfluid phases by studying the behavior of the isothermal compressibility across the transition. We reveal how the potential modifies the critical properties of the transition by determining the critical exponents associated to the divergences not of the susceptibilities but of their derivatives.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, David L.; Schoof, Justin C.; Hobbs, Michael L.

This report presents plots of specific heat, enthalpy, entropy, and Gibbs free energy for 1439 species in the JCZS2i database. Included in this set of species are 496 condensed-phase species and 943 gas-phase species. The gas phase species contain 80 anions and 112 cations for a total of 192 ions. The JCZS2i database is used in conjunction with the TIGER thermochemical code to predict thermodynamic states from ambient conditions to high temperatures and pressures. Predictions from the TIGER code using the JCZS2i database can be used in shock physics codes where temperatures may be as high as 20,000 K andmore » ions may be present. Such high temperatures were not considered in the original JCZS database, and extrapolations made for these temperatures were unrealistic. For example, specific heat would sometimes go negative at high temperatures which fails the definition of specific heat. The JCZS2i database is a new version of the JCZS database that is being created to address these inaccuracies. The purpose of the current report is to visualize the high temperature extrapolations to insure that the specific heat, enthalpy, entropy, and Gibbs free energy predictions are reasonable up to 20,000 K.« less

Using Administrative Data for Research: A Companion Guide to "A Descriptive Analysis of the Principal Workforce in Florida Schools." REL 2015-049

ERIC Educational Resources Information Center

Folsom, Jessica Sidler; Osborne-Lampkin, La'Tara; Herrington, Carolyn D.

2014-01-01

This document is a companion guide to "A Descriptive Analysis of the Principal Workforce in Florida Schools" (Folsom, Osborne-Lampkin, & Herrington, in press). It describes the methods used to extract information from the Florida Department of Education database in order to conduct a descriptive analysis of the demographic…

The Longhorn Array Database (LAD): An Open-Source, MIAME compliant implementation of the Stanford Microarray Database (SMD)

PubMed Central

Killion, Patrick J; Sherlock, Gavin; Iyer, Vishwanath R

2003-01-01

Background The power of microarray analysis can be realized only if data is systematically archived and linked to biological annotations as well as analysis algorithms. Description The Longhorn Array Database (LAD) is a MIAME compliant microarray database that operates on PostgreSQL and Linux. It is a fully open source version of the Stanford Microarray Database (SMD), one of the largest microarray databases. LAD is available at Conclusions Our development of LAD provides a simple, free, open, reliable and proven solution for storage and analysis of two-color microarray data. PMID:12930545

Windshear database for forward-looking systems certification

NASA Technical Reports Server (NTRS)

Switzer, G. F.; Proctor, F. H.; Hinton, D. A.; Aanstoos, J. V.

1993-01-01

This document contains a description of a comprehensive database that is to be used for certification testing of airborne forward-look windshear detection systems. The database was developed by NASA Langley Research Center, at the request of the Federal Aviation Administration (FAA), to support the industry initiative to certify and produce forward-look windshear detection equipment. The database contains high resolution, three dimensional fields for meteorological variables that may be sensed by forward-looking systems. The database is made up of seven case studies which have been generated by the Terminal Area Simulation System, a state-of-the-art numerical system for the realistic modeling of windshear phenomena. The selected cases represent a wide spectrum of windshear events. General descriptions and figures from each of the case studies are included, as well as equations for F-factor, radar-reflectivity factor, and rainfall rate. The document also describes scenarios and paths through the data sets, jointly developed by NASA and the FAA, to meet FAA certification testing objectives. Instructions for reading and verifying the data from tape are included.

Descriptive models, grade-tonnage relations, and databases for the assessment of sediment-hosted copper deposits: with emphasis on deposits in the Central Africa Copperbelt, Democratic Republic of the Congo and Zambia: Chapter J in Global mineral resource assessment

USGS Publications Warehouse

Taylor, Cliff D.; Causey, J. Douglas; Denning, Paul; Hammarstrom, Jane M.; Hayes, Timothy S.; Horton, John D.; Kirschbaum, Michael J.; Parks, Heather L.; Wilson, Anna B.; Wintzer, Niki E.; Zientek, Michael L.

2013-01-01

Chapter 1 of this report summarizes a descriptive model of sediment-hosted stratabound copper deposits. General characteristics and subtypes of sediment-hosted stratabound copper deposits are described based upon worldwide examples. Chapter 2 provides a global database of 170 sediment-hosted copper deposits, along with a statistical evaluation of grade and tonnage data for stratabound deposits, a comparison of stratabound deposits in the CACB with those found elsewhere, a discussion of the distinctive characteristics of the subtypes of sediment-hosted copper deposits that occur within the CACB, and guidelines for using grade and tonnage distributions for assessment of undiscovered resources in sediment-hosted stratabound deposits in the CACB. Chapter 3 presents a new descriptive model of sediment-hosted structurally controlled replacement and vein (SCRV) copper deposits with descriptions of individual deposits of this type in the CACB and elsewhere. Appendix A describes a relational database of tonnage, grade, and other information for more than 100 sediment-hosted copper deposits in the CACB. These data are used to calculate the pre-mining mineral endowment for individual deposits in the CACB and serve as the basis for the grade and tonnage models presented in chapter 2. Appendix B describes three spatial databases (Esri shapefiles) for (1) point locations of more than 500 sediment-hosted copper deposits and prospects, (2) projected surface extent of 86 selected copper ore bodies, and (3) areal extent of 77 open pits, all within the CACB.

Endoreversible quantum heat engines in the linear response regime.

PubMed

Wang, Honghui; He, Jizhou; Wang, Jianhui

2017-07-01

We analyze general models of quantum heat engines operating a cycle of two adiabatic and two isothermal processes. We use the quantum master equation for a system to describe heat transfer current during a thermodynamic process in contact with a heat reservoir, with no use of phenomenological thermal conduction. We apply the endoreversibility description to such engine models working in the linear response regime and derive expressions of the efficiency and the power. By analyzing the entropy production rate along a single cycle, we identify the thermodynamic flux and force that a linear relation connects. From maximizing the power output, we find that such heat engines satisfy the tight-coupling condition and the efficiency at maximum power agrees with the Curzon-Ahlborn efficiency known as the upper bound in the linear response regime.

Free energy landscape theory of glass transition

NASA Astrophysics Data System (ADS)

Odagaki, Takashi

2010-03-01

I first present a free energy landscape (FEL) description of statistical mechanics, which is an exact reformulation of statistical mechanics and can be applied to non-equilibrium systems. Then, I discuss thermodynamic and dynamic properties of the vitrification process on the basis of the FEL formalism. I show that thermodynamic and dynamic anomalies at the glass transition, including the cooling rate dependence, can be understood in a unified manner which has not been achieved by any other theories of the glass transition. Namely, I show that the vitrification is a transition from annealed to quenched averages in the FEL and that the fast beta, the JG and the slow alpha relaxations are attributed to stochastic dynamics within a basin of FEL, jumping motion among locally connected basins and diffusive dynamics over barriers of the FEL.

A method for the selection of a functional form for a thermodynamic equation of state using weighted linear least squares stepwise regression

NASA Technical Reports Server (NTRS)

Jacobsen, R. T.; Stewart, R. B.; Crain, R. W., Jr.; Rose, G. L.; Myers, A. F.

1976-01-01

A method was developed for establishing a rational choice of the terms to be included in an equation of state with a large number of adjustable coefficients. The methods presented were developed for use in the determination of an equation of state for oxygen and nitrogen. However, a general application of the methods is possible in studies involving the determination of an optimum polynomial equation for fitting a large number of data points. The data considered in the least squares problem are experimental thermodynamic pressure-density-temperature data. Attention is given to a description of stepwise multiple regression and the use of stepwise regression in the determination of an equation of state for oxygen and nitrogen.

Reliability database development for use with an object-oriented fault tree evaluation program

NASA Technical Reports Server (NTRS)

Heger, A. Sharif; Harringtton, Robert J.; Koen, Billy V.; Patterson-Hine, F. Ann

1989-01-01

A description is given of the development of a fault-tree analysis method using object-oriented programming. In addition, the authors discuss the programs that have been developed or are under development to connect a fault-tree analysis routine to a reliability database. To assess the performance of the routines, a relational database simulating one of the nuclear power industry databases has been constructed. For a realistic assessment of the results of this project, the use of one of existing nuclear power reliability databases is planned.

Thermo-Gas-Dynamic Model of Afterburning in Explosions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuhl, A L; Ferguson, R E; Bell, J B

2003-07-27

A theoretical model of afterburning in explosions created by turbulent mixing of the detonation products from fuel-rich charges with air is described. It contains three key elements: (i) a thermodynamic-equilibrium description of the fluids (fuel, air, and products), (ii) a multi-component gas-dynamic treatment of the flow field, and (iii) a sub-grid model of molecular processes of mixing, combustion and equilibration.

A multilocus database for the identification of Aspergillus and Penicillium species

USDA-ARS?s Scientific Manuscript database

Identification of Aspergillus and Penicillium isolates using phenotypic methods is increasingly complex and difficult but genetic tools allow recognition and description of species formerly unrecognized or cryptic. We constructed a web-based taxonomic database using BIGSdb for the identification of ...

Vegetable cultivar descriptions for North America, List 27

USDA-ARS?s Scientific Manuscript database

This list of the North American vegetable cultivars was developed using the database of cultivars registered with the American Seed Trade Association, as well as published descriptions from scientific journals, seed catalogs, and websites of seed companies. Assistant editors responsible for each cr...

76 FR 35197 - Privacy Act of 1974; System of Records

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-16

... access to the database is restricted to authorized System Administrators (SAs) only. Server access is..., examination and lesson grades, student academic status, curricula, course description. Authority for... student academic status; course and sub-course descriptions; produce course completion certificates and...

On the thermomechanical coupling in dissipative materials: A variational approach for generalized standard materials

NASA Astrophysics Data System (ADS)

Bartels, A.; Bartel, T.; Canadija, M.; Mosler, J.

2015-09-01

This paper deals with the thermomechanical coupling in dissipative materials. The focus lies on finite strain plasticity theory and the temperature increase resulting from plastic deformation. For this type of problem, two fundamentally different modeling approaches can be found in the literature: (a) models based on thermodynamical considerations and (b) models based on the so-called Taylor-Quinney factor. While a naive straightforward implementation of thermodynamically consistent approaches usually leads to an over-prediction of the temperature increase due to plastic deformation, models relying on the Taylor-Quinney factor often violate fundamental physical principles such as the first and the second law of thermodynamics. In this paper, a thermodynamically consistent framework is elaborated which indeed allows the realistic prediction of the temperature evolution. In contrast to previously proposed frameworks, it is based on a fully three-dimensional, finite strain setting and it naturally covers coupled isotropic and kinematic hardening - also based on non-associative evolution equations. Considering a variationally consistent description based on incremental energy minimization, it is shown that the aforementioned problem (thermodynamical consistency and a realistic temperature prediction) is essentially equivalent to correctly defining the decomposition of the total energy into stored and dissipative parts. Interestingly, this decomposition shows strong analogies to the Taylor-Quinney factor. In this respect, the Taylor-Quinney factor can be well motivated from a physical point of view. Furthermore, certain intervals for this factor can be derived in order to guarantee that fundamental physically principles are fulfilled a priori. Representative examples demonstrate the predictive capabilities of the final constitutive modeling framework.

Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III)-Fe(III)-Cr(III)-Cl-H2O system at 25°C

NASA Astrophysics Data System (ADS)

André, Laurent; Christov, Christomir; Lassin, Arnault; Azaroual, Mohamed

2018-03-01

The knowledge of the thermodynamic behavior of multicomponent aqueous electrolyte systems is of main interest in geo-, and environmental-sciences. The main objective of this study is the development of a high accuracy thermodynamic model for solution behavior, and highly soluble M(III)Cl3(s) (M= Al, Fe, Cr) minerals solubility in Na-Al(III)-Cr(III)-Fe(III)-Cl-H2O system at 25°C. Comprehensive thermodynamic models that accurately predict aluminium, chromium and iron aqueous chemistry and M(III) mineral solubilities as a function of pH, solution composition and concentration are critical for understanding many important geochemical and environmental processes involving these metals (e.g., mineral dissolution/alteration, rock formation, changes in rock permeability and fluid flow, soil formation, mass transport, toxic M(III) remediation). Such a model would also have many industrial applications (e.g., aluminium, chromium and iron production, and their corrosion, solve scaling problems in geothermal energy and oil production). Comparisons of solubility and activity calculations with the experimental data in binary and ternary systems indicate that model predictions are within the uncertainty of the data. Limitations of the model due to data insufficiencies are discussed. The solubility modeling approach, implemented to the Pitzer specific interaction equations is employed. The resulting parameterization was developed for the geochemical Pitzer formalism based PHREEQC database.

Quantum Monte Carlo studies of solvated systems

NASA Astrophysics Data System (ADS)

Schwarz, Kathleen; Letchworth Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2011-03-01

Solvation qualitatively alters the energetics of diverse processes from protein folding to reactions on catalytic surfaces. An explicit description of the solvent in quantum-mechanical calculations requires both a large number of electrons and exploration of a large number of configurations in the phase space of the solvent. These problems can be circumvented by including the effects of solvent through a rigorous classical density-functional description of the liquid environment, thereby yielding free energies and thermodynamic averages directly, while eliminating the need for explicit consideration of the solvent electrons. We have implemented and tested this approach within the CASINO Quantum Monte Carlo code. Our method is suitable for calculations in any basis within CASINO, including b-spline and plane wave trial wavefunctions, and is equally applicable to molecules, surfaces, and crystals. For our preliminary test calculations, we use a simplified description of the solvent in terms of an isodensity continuum dielectric solvation approach, though the method is fully compatible with more reliable descriptions of the solvent we shall employ in the future.

A first proposal for a general description model of forensic traces

NASA Astrophysics Data System (ADS)

Lindauer, Ina; Schäler, Martin; Vielhauer, Claus; Saake, Gunter; Hildebrandt, Mario

2012-06-01

In recent years, the amount of digitally captured traces at crime scenes increased rapidly. There are various kinds of such traces, like pick marks on locks, latent fingerprints on various surfaces as well as different micro traces. Those traces are different from each other not only in kind but also in which information they provide. Every kind of trace has its own properties (e.g., minutiae for fingerprints, or raking traces for locks) but there are also large amounts of metadata which all traces have in common like location, time and other additional information in relation to crime scenes. For selected types of crime scene traces, type-specific databases already exist, such as the ViCLAS for sexual offences, the IBIS for ballistic forensics or the AFIS for fingerprints. These existing forensic databases strongly differ in the trace description models. For forensic experts it would be beneficial to work with only one database capable of handling all possible forensic traces acquired at a crime scene. This is especially the case when different kinds of traces are interrelated (e.g., fingerprints and ballistic marks on a bullet casing). Unfortunately, current research on interrelated traces as well as general forensic data models and structures is not mature enough to build such an encompassing forensic database. Nevertheless, recent advances in the field of contact-less scanning make it possible to acquire different kinds of traces with the same device. Therefore the data of these traces is structured similarly what simplifies the design of a general forensic data model for different kinds of traces. In this paper we introduce a first common description model for different forensic trace types. Furthermore, we apply for selected trace types from the well established database schema development process the phases of transferring expert knowledge in the corresponding forensic fields into an extendible, database-driven, generalised forensic description model. The trace types considered here are fingerprint traces, traces at locks, micro traces and ballistic traces. Based on these basic trace types, also combined traces (multiple or overlapped fingerprints, fingerprints on bullet casings, etc) and partial traces are considered.

ECOS E-MATRIX Methane and Volatile Organic Carbon (VOC) Emissions Best Practices Database

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parisien, Lia

2016-01-31

This final scientific/technical report on the ECOS e-MATRIX Methane and Volatile Organic Carbon (VOC) Emissions Best Practices Database provides a disclaimer and acknowledgement, table of contents, executive summary, description of project activities, and briefing/technical presentation link.

The carbohydrate sequence markup language (CabosML): an XML description of carbohydrate structures.

PubMed

Kikuchi, Norihiro; Kameyama, Akihiko; Nakaya, Shuuichi; Ito, Hiromi; Sato, Takashi; Shikanai, Toshihide; Takahashi, Yoriko; Narimatsu, Hisashi

2005-04-15

Bioinformatics resources for glycomics are very poor as compared with those for genomics and proteomics. The complexity of carbohydrate sequences makes it difficult to define a common language to represent them, and the development of bioinformatics tools for glycomics has not progressed. In this study, we developed a carbohydrate sequence markup language (CabosML), an XML description of carbohydrate structures. The language definition (XML Schema) and an experimental database of carbohydrate structures using an XML database management system are available at http://www.phoenix.hydra.mki.co.jp/CabosDemo.html kikuchi@hydra.mki.co.jp.

High Performance Descriptive Semantic Analysis of Semantic Graph Databases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joslyn, Cliff A.; Adolf, Robert D.; al-Saffar, Sinan

As semantic graph database technology grows to address components ranging from extant large triple stores to SPARQL endpoints over SQL-structured relational databases, it will become increasingly important to be able to understand their inherent semantic structure, whether codified in explicit ontologies or not. Our group is researching novel methods for what we call descriptive semantic analysis of RDF triplestores, to serve purposes of analysis, interpretation, visualization, and optimization. But data size and computational complexity makes it increasingly necessary to bring high performance computational resources to bear on this task. Our research group built a novel high performance hybrid system comprisingmore » computational capability for semantic graph database processing utilizing the large multi-threaded architecture of the Cray XMT platform, conventional servers, and large data stores. In this paper we describe that architecture and our methods, and present the results of our analyses of basic properties, connected components, namespace interaction, and typed paths such for the Billion Triple Challenge 2010 dataset.« less

Descriptive analysis and comparison of two French occupational exposure databases: COLCHIC and SCOLA.

PubMed

Mater, Gautier; Paris, Christophe; Lavoué, Jérôme

2016-05-01

Several countries have built databases of occupational hygiene measurements. In France, COLCHIC and SCOLA co-exist, started in 1987 and 2007, respectively. A descriptive comparison of the content of the two databases was carried out during the period 1987-2012, including variables, workplaces and agents, as well as exposure levels. COLCHIC and SCOLA contain, respectively, 841,682 (670 chemicals) and 152,486 records (70). They cover similar industries and occupations, and contain the same ancillary information. Across 17 common agents with >500 samples, the ratio of the median concentration in COLCHIC to the median concentration in SCOLA was 3.45 [1.03-14.3] during 2007-2012. This pattern remained when stratified by industry, task, and occupation, but was attenuated when restricted to similar sampling duration. COLCHIC and SCOLA represent a considerable source of information, but result from different purposes (prevention, regulatory). Potential differences due to strategies should evaluated when interpreting data from these databases. © 2016 Wiley Periodicals, Inc.

SPECIAL TOPIC: ITER L mode confinement database

NASA Astrophysics Data System (ADS)

Kaye, S. M.; Greenwald, M.; Stroth, U.; Kardaun, O.; Kus, A.; Schissel, D.; DeBoo, J.; Bracco, G.; Thomsen, K.; Cordey, J. G.; Miura, Y.; Matsuda, T.; Tamai, H.; Takizuda, T.; Hirayama, T.; Kikuchi, H.; Naito, O.; Chudnovskij, A.; Ongena, J.; Hoang, G.

1997-09-01

This special topic describes the contents of an L mode database that has been compiled with data from Alcator C-Mod, ASDEX, DIII, DIII-D, FTU, JET, JFT-2M, JT-60, PBX-M, PDX, T-10, TEXTOR, TFTR and Tore Supra. The database consists of a total of 2938 entries, 1881 of which are in the L phase while 922 are ohmically heated only (ohmic). Each entry contains up to 95 descriptive parameters, including global and kinetic information, machine conditioning and configuration. The special topic presents a description of the database and the variables contained therein, and it also presents global and thermal scalings along with predictions for ITER. The L mode thermal confinement time scaling, determined from a subset of 1312 entries for which the τE,th are provided, is τE,th = 0.023Ip0.96BT0.03R1.83(R/a)0.06 κ0.64ne0.40Meff0.20P-0.73 in units of seconds, megamps, teslas, metres, -, -, 10-9 m-1

Cenozoic Antarctic DiatomWare/BugCam: An aid for research and teaching

USGS Publications Warehouse

Wise, S.W.; Olney, M.; Covington, J.M.; Egerton, V.M.; Jiang, S.; Ramdeen, D.K.; ,; Schrader, H.; Sims, P.A.; Wood, A.S.; Davis, A.; Davenport, D.R.; Doepler, N.; Falcon, W.; Lopez, C.; Pressley, T.; Swedberg, O.L.; Harwood, D.M.

2007-01-01

Cenozoic Antarctic DiatomWare/BugCam© is an interactive, icon-driven digital-image database/software package that displays over 500 illustrated Cenozoic Antarctic diatom taxa along with original descriptions (including over 100 generic and 20 family-group descriptions). This digital catalog is designed primarily for use by micropaleontologists working in the field (at sea or on the Antarctic continent) where hard-copy literature resources are limited. This new package will also be useful for classroom/lab teaching as well as for any paleontologists making or refining taxonomic identifications at the microscope. The database (Cenozoic Antarctic DiatomWare) is displayed via a custom software program (BugCam) written in Visual Basic for use on PCs running Windows 95 or later operating systems. BugCam is a flexible image display program that utilizes an intuitive thumbnail “tree” structure for navigation through the database. The data are stored on Micrsosoft EXCEL spread sheets, hence no separate relational database program is necessary to run the package

A pseudo-thermodynamic description of dispersion for nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Yan; Beaucage, Gregory; Vogtt, Karsten

Dispersion in polymer nanocomposites is determined by the kinetics of mixing and chemical affinity. Compounds like reinforcing filler/elastomer blends display some similarity to colloidal solutions in that the filler particles are close to randomly dispersed through processing. It is attractive to apply a pseudo-thermodynamic approach taking advantage of this analogy between the kinetics of mixing for polymer compounds and thermally driven dispersion for colloids. In order to demonstrate this pseudo-thermodynamic approach, two polybutadienes and one polyisoprene were milled with three carbon blacks and two silicas. These samples were examined using small-angle x-ray scattering as a function of filler concentration tomore » determine a pseudo-second order virial coefficient, A2, which is used as an indicator for compatibility of the filler and polymer. It is found that A2 follows the expected behavior with lower values for smaller primary particles indicating that smaller particles are less compatible and more difficult to mix. The measured values of A2 can be used to specify repulsive interaction potentials for coarse grain DPD simulations of filler/elastomer systems. In addition, new methods to quantify the filler percolation threshold and filler mesh size as a function of filler concentration are obtained. Moreover, the results represent a new approach to understanding and predicting compatibility in polymer nanocomposites based on a pseudo-thermodynamic approach.« less

Spacetime thermodynamics in the presence of torsion

NASA Astrophysics Data System (ADS)

Dey, Ramit; Liberati, Stefano; Pranzetti, Daniele

2017-12-01

It was shown by Jacobson in 1995 that the Einstein equation can be derived as a local constitutive equation for an equilibrium spacetime thermodynamics. With the aim to understand if such thermodynamical description is an intrinsic property of gravitation, many attempts have been made so far to generalize this treatment to a broader class of gravitational theories. Here we consider the case of the Einstein-Cartan theory as a prototype of theories with nonpropagating torsion. In doing so, we study the properties of Killing horizons in the presence of torsion, establish the notion of local causal horizon in Riemann-Cartan spacetimes, and derive the generalized Raychaudhuri equation for these kinds of geometries. Then, starting with the entropy that can be associated to these local causal horizons, we derive the Einstein-Cartan equation by implementing the Clausius equation. We outline two ways of proceeding with the derivation depending on whether we take torsion as a geometric field or as a matter field. In both cases we need to add internal entropy production terms to the Clausius equation as the shear and twist cannot be taken to be 0 a priori for our setup. This fact implies the necessity of a nonequilibrium thermodynamics treatment for the local causal horizon. Furthermore, it implies that a nonzero twist at the horizon in general contributes to the Hartle-Hawking tidal heating for black holes with possible implications for future observations.

Thermostatistical description of gas mixtures from space partitions

NASA Astrophysics Data System (ADS)

Rohrmann, R. D.; Zorec, J.

2006-10-01

The new mathematical framework based on the free energy of pure classical fluids presented by Rohrmann [Physica A 347, 221 (2005)] is extended to multicomponent systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on D -dimensional mixtures in the low-density limit (packing factor η<0.01 ). The formalism combines the free-energy minimization technique with space partitions that assign an available volume v to each particle. v is related to the closeness of the nearest neighbor and provides a useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials μil , conjugate variable of the populations Nil of particles class i with the nearest neighbors of class l are defined and their relationships with the usual chemical potentials μi are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to Kac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

NASA Astrophysics Data System (ADS)

Rogers, David M.; Beck, Thomas L.; Rempe, Susan B.

2011-10-01

Using the problem of ion channel thermodynamics as an example, we illustrate the idea of building up complex thermodynamic models by successively adding physical information. We present a new formulation of information algebra that generalizes methods of both information theory and statistical mechanics. From this foundation we derive a theory for ion channel kinetics, identifying a nonequilibrium `process' free energy functional in addition to the well-known integrated work functionals. The Gibbs-Maxwell relation for the free energy functional is a Green-Kubo relation, applicable arbitrarily far from equilibrium, that captures the effect of non-local and time-dependent behavior from transient thermal and mechanical driving forces. Comparing the physical significance of the Lagrange multipliers to the canonical ensemble suggests definitions of nonequilibrium ensembles at constant capacitance or inductance in addition to constant resistance. Our result is that statistical mechanical descriptions derived from a few primitive algebraic operations on information can be used to create experimentally-relevant and computable models. By construction, these models may use information from more detailed atomistic simulations. Two surprising consequences to be explored in further work are that (in)distinguishability factors are automatically predicted from the problem formulation and that a direct analogue of the second law for thermodynamic entropy production is found by considering information loss in stochastic processes. The information loss identifies a novel contribution from the instantaneous information entropy that ensures non-negative loss.

A pseudo-thermodynamic description of dispersion for nanocomposites

DOE PAGES

Jin, Yan; Beaucage, Gregory; Vogtt, Karsten; ...

2017-09-18

Dispersion in polymer nanocomposites is determined by the kinetics of mixing and chemical affinity. Compounds like reinforcing filler/elastomer blends display some similarity to colloidal solutions in that the filler particles are close to randomly dispersed through processing. It is attractive to apply a pseudo-thermodynamic approach taking advantage of this analogy between the kinetics of mixing for polymer compounds and thermally driven dispersion for colloids. In order to demonstrate this pseudo-thermodynamic approach, two polybutadienes and one polyisoprene were milled with three carbon blacks and two silicas. These samples were examined using small-angle x-ray scattering as a function of filler concentration tomore » determine a pseudo-second order virial coefficient, A2, which is used as an indicator for compatibility of the filler and polymer. It is found that A2 follows the expected behavior with lower values for smaller primary particles indicating that smaller particles are less compatible and more difficult to mix. The measured values of A2 can be used to specify repulsive interaction potentials for coarse grain DPD simulations of filler/elastomer systems. In addition, new methods to quantify the filler percolation threshold and filler mesh size as a function of filler concentration are obtained. Moreover, the results represent a new approach to understanding and predicting compatibility in polymer nanocomposites based on a pseudo-thermodynamic approach.« less

Theoretical Assessment on the Phase Transformation Kinetic Pathways of Multi-component Ti Alloys: Application to Ti-6Al- 4V

DOE PAGES

Ji, Yanzhou; Heo, Tae Wook; Zhang, Fan; ...

2015-12-21

Here we present our theoretical assessment of the kinetic pathways during phase transformations of multi-component Ti alloys. Employing the graphical thermodynamic approach and an integrated free energy function based on the realistic thermodynamic database and assuming that a displacive structural transformation occurs much faster than long-range diffusional processes, we analyze the phase stabilities of Ti-6Al -4V (Ti-6wt.%Al -4wt.%V). Our systematic analyses predict a variety of possible kinetic pathways for β to (α + β) transformations leading to different types of microstructures under various heat treatment conditions. In addition, the possibility of unconventional kinetic pathways is discussed. Lastly, we also brieflymore » discuss the application of our approach to general multicomponent/multiphase alloy systems.« less

EOSlib, Version 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Woods, Nathan; Menikoff, Ralph

2017-02-03

Equilibrium thermodynamics underpins many of the technologies used throughout theoretical physics, yet verification of the various theoretical models in the open literature remains challenging. EOSlib provides a single, consistent, verifiable implementation of these models, in a single, easy-to-use software package. It consists of three parts: a software library implementing various published equation-of-state (EOS) models; a database of fitting parameters for various materials for these models; and a number of useful utility functions for simplifying thermodynamic calculations such as computing Hugoniot curves or Riemann problem solutions. Ready availability of this library will enable reliable code-to- code testing of equation-of-state implementations, asmore » well as a starting point for more rigorous verification work. EOSlib also provides a single, consistent API for its analytic and tabular EOS models, which simplifies the process of comparing models for a particular application.« less

The MAO NASU Plate Archive Database. Current Status and Perspectives

NASA Astrophysics Data System (ADS)

Pakuliak, L. K.; Sergeeva, T. P.

2006-04-01

The preliminary online version of the database of the MAO NASU plate archive is constructed on the basis of the relational database management system MySQL and permits an easy supplement of database with new collections of astronegatives, provides a high flexibility in constructing SQL-queries for data search optimization, PHP Basic Authorization protected access to administrative interface and wide range of search parameters. The current status of the database will be reported and the brief description of the search engine and means of the database integrity support will be given. Methods and means of the data verification and tasks for the further development will be discussed.

Accelerating hydrodynamic description of pseudorapidity density and the initial energy density in p +p , Cu + Cu, Au + Au, and Pb + Pb collisions at energies available at the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider

NASA Astrophysics Data System (ADS)

Ze-Fang, Jiang; Chun-Bin, Yang; Csanád, Máté; Csörgő, Tamás

2018-06-01

A known class of analytic, exact, accelerating solutions of prefect relativistic hydrodynamics with longitudinal acceleration is utilized to describe results on the pseudorapidity distributions for different collision systems. These results include d N /d η measured in p +p , Cu+Cu, Au+Au, and Pb+Pb collisions at the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider, in a broad centrality range. Going beyond the traditional Bjorken model, from the accelerating hydrodynamic description we determine the initial energy density and other thermodynamic quantities in those collisions.

Consistent description of kinetic equation with triangle anomaly

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pu Shi; Gao Jianhua; Wang Qun

2011-05-01

We provide a consistent description of the kinetic equation with a triangle anomaly which is compatible with the entropy principle of the second law of thermodynamics and the charge/energy-momentum conservation equations. In general an anomalous source term is necessary to ensure that the equations for the charge and energy-momentum conservation are satisfied and that the correction terms of distribution functions are compatible to these equations. The constraining equations from the entropy principle are derived for the anomaly-induced leading order corrections to the particle distribution functions. The correction terms can be determined for the minimum number of unknown coefficients in onemore » charge and two charge cases by solving the constraining equations.« less

A Brief Review of RNA–Protein Interaction Database Resources

PubMed Central

Yi, Ying; Zhao, Yue; Huang, Yan; Wang, Dong

2017-01-01

RNA–Protein interactions play critical roles in various biological processes. By collecting and analyzing the RNA–Protein interactions and binding sites from experiments and predictions, RNA–Protein interaction databases have become an essential resource for the exploration of the transcriptional and post-transcriptional regulatory network. Here, we briefly review several widely used RNA–Protein interaction database resources developed in recent years to provide a guide of these databases. The content and major functions in databases are presented. The brief description of database helps users to quickly choose the database containing information they interested. In short, these RNA–Protein interaction database resources are continually updated, but the current state shows the efforts to identify and analyze the large amount of RNA–Protein interactions. PMID:29657278

An open access thyroid ultrasound image database

NASA Astrophysics Data System (ADS)

Pedraza, Lina; Vargas, Carlos; Narváez, Fabián.; Durán, Oscar; Muñoz, Emma; Romero, Eduardo

2015-01-01

Computer aided diagnosis systems (CAD) have been developed to assist radiologists in the detection and diagnosis of abnormalities and a large number of pattern recognition techniques have been proposed to obtain a second opinion. Most of these strategies have been evaluated using different datasets making their performance incomparable. In this work, an open access database of thyroid ultrasound images is presented. The dataset consists of a set of B-mode Ultrasound images, including a complete annotation and diagnostic description of suspicious thyroid lesions by expert radiologists. Several types of lesions as thyroiditis, cystic nodules, adenomas and thyroid cancers were included while an accurate lesion delineation is provided in XML format. The diagnostic description of malignant lesions was confirmed by biopsy. The proposed new database is expected to be a resource for the community to assess different CAD systems.

Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

NASA Astrophysics Data System (ADS)

Ganbavale, G.; Zuend, A.; Marcolli, C.; Peter, T.

2015-01-01

This study presents a new, improved parameterisation of the temperature dependence of activity coefficients in the AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) model applicable for aqueous as well as water-free organic solutions. For electrolyte-free organic and organic-water mixtures the AIOMFAC model uses a group-contribution approach based on UNIFAC (UNIversal quasi-chemical Functional-group Activity Coefficients). This group-contribution approach explicitly accounts for interactions among organic functional groups and between organic functional groups and water. The previous AIOMFAC version uses a simple parameterisation of the temperature dependence of activity coefficients, aimed to be applicable in the temperature range from ~ 275 to ~ 400 K. With the goal to improve the description of a wide variety of organic compounds found in atmospheric aerosols, we extend the AIOMFAC parameterisation for the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon to atmospherically relevant low temperatures. To this end we introduce a new parameterisation for the temperature dependence. The improved temperature dependence parameterisation is derived from classical thermodynamic theory by describing effects from changes in molar enthalpy and heat capacity of a multi-component system. Thermodynamic equilibrium data of aqueous organic and water-free organic mixtures from the literature are carefully assessed and complemented with new measurements to establish a comprehensive database, covering a wide temperature range (~ 190 to ~ 440 K) for many of the functional group combinations considered. Different experimental data types and their processing for the estimation of AIOMFAC model parameters are discussed. The new AIOMFAC parameterisation for the temperature dependence of activity coefficients from low to high temperatures shows an overall improvement of 28% in comparison to the previous model version, when both versions are compared to our database of experimentally determined activity coefficients and related thermodynamic data. When comparing the previous and new AIOMFAC model parameterisations to the subsets of experimental data with all temperatures below 274 K or all temperatures above 322 K (i.e. outside a 25 K margin of the reference temperature of 298 K), applying the new parameterisation leads to 37% improvement in each of the two temperature ranges considered. The new parameterisation of AIOMFAC agrees well with a large number of experimental data sets. Larger model-measurement discrepancies were found particularly for some of the systems containing multi-functional organic compounds. The affected systems were typically also poorly represented at room temperature and further improvements will be necessary to achieve better performance of AIOMFAC in these cases (assuming the experimental data are reliable). The performance of the AIOMFAC parameterisation is typically better for systems containing relatively small organic compounds and larger deviations may occur in mixtures where molecules of high structural complexity such as highly oxygenated compounds or molecules of high molecular mass (e.g. oligomers) prevail. Nevertheless, the new parameterisation enables the calculation of activity coefficients for a wide variety of different aqueous/water-free organic solutions down to the low temperatures present in the upper troposphere.

41 CFR 102-84.15 - Why must I provide information for the Annual Real Property Inventory?

Code of Federal Regulations, 2014 CFR

2014-01-01

...; and (2) Establish information systems, implement inventory controls and conduct surveys, in accordance... Real Property Council, establish and maintain a single, comprehensive and descriptive database of all... each Executive agency such descriptive information, except for classified information, as the...

41 CFR 102-84.15 - Why must I provide information for the Annual Real Property Inventory?

Code of Federal Regulations, 2010 CFR

2010-07-01

...; and (2) Establish information systems, implement inventory controls and conduct surveys, in accordance... Real Property Council, establish and maintain a single, comprehensive and descriptive database of all... each Executive agency such descriptive information, except for classified information, as the...

41 CFR 102-84.15 - Why must I provide information for the Annual Real Property Inventory?

Code of Federal Regulations, 2013 CFR

2013-07-01

...; and (2) Establish information systems, implement inventory controls and conduct surveys, in accordance... Real Property Council, establish and maintain a single, comprehensive and descriptive database of all... each Executive agency such descriptive information, except for classified information, as the...

41 CFR 102-84.15 - Why must I provide information for the Annual Real Property Inventory?

Code of Federal Regulations, 2012 CFR

2012-01-01

...; and (2) Establish information systems, implement inventory controls and conduct surveys, in accordance... Real Property Council, establish and maintain a single, comprehensive and descriptive database of all... each Executive agency such descriptive information, except for classified information, as the...

41 CFR 102-84.15 - Why must I provide information for the Annual Real Property Inventory?

Code of Federal Regulations, 2011 CFR

2011-01-01

...; and (2) Establish information systems, implement inventory controls and conduct surveys, in accordance... Real Property Council, establish and maintain a single, comprehensive and descriptive database of all... each Executive agency such descriptive information, except for classified information, as the...

Reference Manual for Machine-Readable Bibliographic Descriptions. Second Revised Edition.

ERIC Educational Resources Information Center

Dierickx, H., Ed.; Hopkinson, A., Ed.

A product of the UNISIST International Centre for Bibliographic Descriptions (UNIBIB), this reference manual presents a standardized communication format for the exchange of machine-readable bibliographic information between bibliographic databases or other types of bibliographic information services, including libraries. The manual is produced in…

Thermodynamic Improvements for the Space Thermoacoustic Refrigerator (STAR)

DTIC Science & Technology

1988-06-01

Sondhauss proved that the vibration of the glass itself did not generate the sound, but he offered no explanation as to what did. In his description...noise of aeroengines above that predicted by theory. He determined that the sound was produced by unsteady heat transfer. Each of these latter three...lifetimes (expendable cryogens) and high vibration levels and low reliability (closed cycle refrigerators). The advantages of the thermoacoustic

Thermal evolution of old white dwarfs

NASA Astrophysics Data System (ADS)

Kozhberov, Andrew

2017-11-01

This work is devoted to a description of thermodynamic properties of Coulomb crystals which are expected to form in white dwarf interiors. Effects of magnetic field, isotopic impurities, polarization of the electron background and crystal lattice type on the thermal evolution of white dwarfs are discussed. It is shown that the electron polarization could play a noticeable role in the cooling process. While other parameters in concern do not make a significant impact.

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

DOE PAGES

Teichert, Gregory H.; Gunda, N. S. Harsha; Rudraraju, Shiva; ...

2016-12-18

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energymore » data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.« less

Inertial Manifold and Large Deviations Approach to Reduced PDE Dynamics

NASA Astrophysics Data System (ADS)

Cardin, Franco; Favretti, Marco; Lovison, Alberto

2017-09-01

In this paper a certain type of reaction-diffusion equation—similar to the Allen-Cahn equation—is the starting point for setting up a genuine thermodynamic reduction i.e. involving a finite number of parameters or collective variables of the initial system. We firstly operate a finite Lyapunov-Schmidt reduction of the cited reaction-diffusion equation when reformulated as a variational problem. In this way we gain a finite-dimensional ODE description of the initial system which preserves the gradient structure of the original one and that is exact for the static case and only approximate for the dynamic case. Our main concern is how to deal with this approximate reduced description of the initial PDE. To start with, we note that our approximate reduced ODE is similar to the approximate inertial manifold introduced by Temam and coworkers for Navier-Stokes equations. As a second approach, we take into account the uncertainty (loss of information) introduced with the above mentioned approximate reduction by considering the stochastic version of the ODE. We study this reduced stochastic system using classical tools from large deviations, viscosity solutions and weak KAM Hamilton-Jacobi theory. In the last part we suggest a possible use of a result of our approach in the comprehensive treatment non equilibrium thermodynamics given by Macroscopic Fluctuation Theory.

Numerical and Physical Aspects of Aerodynamic Flows

DTIC Science & Technology

1992-01-15

accretion was also measured. detailed description of the IRT can be found in This test program also provided a new database for reference 4. code...Deflection lift flows and to develop a validation database 8 Slat Deflection with practical geometries/conditions for emerging computational methods. This...be substantially improved by their developers in the absence of a quality database at realistic conditions for a practical airfoil. The work reported

There goes the sea ice: following Arctic sea ice parcels and their properties.

NASA Astrophysics Data System (ADS)

Tschudi, M. A.; Tooth, M.; Meier, W.; Stewart, S.

2017-12-01

Arctic sea ice distribution has changed considerably over the last couple of decades. Sea ice extent record minimums have been observed in recent years, the distribution of ice age now heavily favors younger ice, and sea ice is likely thinning. This new state of the Arctic sea ice cover has several impacts, including effects on marine life, feedback on the warming of the ocean and atmosphere, and on the future evolution of the ice pack. The shift in the state of the ice cover, from a pack dominated by older ice, to the current state of a pack with mostly young ice, impacts specific properties of the ice pack, and consequently the pack's response to the changing Arctic climate. For example, younger ice typically contains more numerous melt ponds during the melt season, resulting in a lower albedo. First-year ice is typically thinner and more fragile than multi-year ice, making it more susceptible to dynamic and thermodynamic forcing. To investigate the response of the ice pack to climate forcing during summertime melt, we have developed a database that tracks individual Arctic sea ice parcels along with associated properties as these parcels advect during the summer. Our database tracks parcels in the Beaufort Sea, from 1985 - present, along with variables such as ice surface temperature, albedo, ice concentration, and convergence. We are using this database to deduce how these thousands of tracked parcels fare during summer melt, i.e. what fraction of the parcels advect through the Beaufort, and what fraction melts out? The tracked variables describe the thermodynamic and dynamic forcing on these parcels during their journey. This database will also be made available to all interested investigators, after it is published in the near future. The attached image shows the ice surface temperature of all parcels (right) that advected through the Beaufort Sea region (left) in 2014.

Biocuration workflows and text mining: overview of the BioCreative 2012 Workshop Track II.

PubMed

Lu, Zhiyong; Hirschman, Lynette

2012-01-01

Manual curation of data from the biomedical literature is a rate-limiting factor for many expert curated databases. Despite the continuing advances in biomedical text mining and the pressing needs of biocurators for better tools, few existing text-mining tools have been successfully integrated into production literature curation systems such as those used by the expert curated databases. To close this gap and better understand all aspects of literature curation, we invited submissions of written descriptions of curation workflows from expert curated databases for the BioCreative 2012 Workshop Track II. We received seven qualified contributions, primarily from model organism databases. Based on these descriptions, we identified commonalities and differences across the workflows, the common ontologies and controlled vocabularies used and the current and desired uses of text mining for biocuration. Compared to a survey done in 2009, our 2012 results show that many more databases are now using text mining in parts of their curation workflows. In addition, the workshop participants identified text-mining aids for finding gene names and symbols (gene indexing), prioritization of documents for curation (document triage) and ontology concept assignment as those most desired by the biocurators. DATABASE URL: http://www.biocreative.org/tasks/bc-workshop-2012/workflow/.

Black hole evaporation rates without spacetime.

PubMed

Braunstein, Samuel L; Patra, Manas K

2011-08-12

Verlinde recently suggested that gravity, inertia, and even spacetime may be emergent properties of an underlying thermodynamic theory. This vision was motivated in part by Jacobson's 1995 surprise result that the Einstein equations of gravity follow from the thermodynamic properties of event horizons. Taking a first tentative step in such a program, we derive the evaporation rate (or radiation spectrum) from black hole event horizons in a spacetime-free manner. Our result relies on a Hilbert space description of black hole evaporation, symmetries therein which follow from the inherent high dimensionality of black holes, global conservation of the no-hair quantities, and the existence of Penrose processes. Our analysis is not wedded to standard general relativity and so should apply to extended gravity theories where we find that the black hole area must be replaced by some other property in any generalized area theorem.

Anharmonic effects in the quantum cluster equilibrium method

NASA Astrophysics Data System (ADS)

von Domaros, Michael; Perlt, Eva

2017-03-01

The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

Entropy production in mesoscopic stochastic thermodynamics: nonequilibrium kinetic cycles driven by chemical potentials, temperatures, and mechanical forces

NASA Astrophysics Data System (ADS)

Qian, Hong; Kjelstrup, Signe; Kolomeisky, Anatoly B.; Bedeaux, Dick

2016-04-01

Nonequilibrium thermodynamics (NET) investigates processes in systems out of global equilibrium. On a mesoscopic level, it provides a statistical dynamic description of various complex phenomena such as chemical reactions, ion transport, diffusion, thermochemical, thermomechanical and mechanochemical fluxes. In the present review, we introduce a mesoscopic stochastic formulation of NET by analyzing entropy production in several simple examples. The fundamental role of nonequilibrium steady-state cycle kinetics is emphasized. The statistical mechanics of Onsager’s reciprocal relations in this context is elucidated. Chemomechanical, thermomechanical, and enzyme-catalyzed thermochemical energy transduction processes are discussed. It is argued that mesoscopic stochastic NET in phase space provides a rigorous mathematical basis of fundamental concepts needed for understanding complex processes in chemistry, physics and biology. This theory is also relevant for nanoscale technological advances.

Scale covariance and G-varying cosmology. II - Thermodynamics, radiation, and the 3 K background

NASA Technical Reports Server (NTRS)

Canuto, V. M.; Hsieh, S.-H.

1979-01-01

Within the framework of a scale-covariant theory of gravitation, a semiclassical description of particles and photons is given. Thermodynamic relations consistent with the modified conservation equations are derived. Application to a system of radiation shows that the observed 3-K background radiation can be interpreted, within the present framework, as a remnant of equilibrium radiation in the past. As the theory postulates a nonstandard coupling between gravitation and electrodynamics, the assumption that Einstein's theory of gravitation is unchanged forces modifications at the atomic level. The use of Minkowskian spacetime in atomic physics is found to be adequate only over small, but not large, time scales compared with the age of the universe. As a result, a relation between energy and the frequency of a free photon is demonstrated. Possible observational consequences of this relation are discussed.

Modelling of clay diagenesis using a combined approach of crystalchemistry and thermochemistry: a case study in the smectite illitization.

NASA Astrophysics Data System (ADS)

Geloni, Claudio; Previde Massara, Elisabetta; Di Paola, Eleonora; Ortenzi, Andrea; Gherardi, Fabrizio; Blanc, Philippe

2017-04-01

Diagenetic transformations occurring in clayey and arenaceous sediments is investigated in a number of hydrocarbon reservoirs with an integrated approach that combines mineralogical analysis, crystalchemistry, estimation of thermochemical parameters of clay minerals, and geochemical modelling. Because of the extremely variable crystalchemistry of clays, especially in the smectite - illite compositional range, the estimation of thermochemical parameters of site-specific clay-rich rocks is crucial to investigate water-rock equilibria and to predict mineralogical evolutionary patterns at the clay-sandstone interface. The task of estimating the thermochemical properties of clay minerals and predicting diagenetic reactions in natural reservoirs is accomplished through the implementation of an informatized, procedure (IP) that consists of: (i) laboratory analysis of smectite, illite and mixed layers (I/S) for the determination of their textural characteristics and chemical composition; (ii) estimation of the thermodynamic and structural parameters (enthalpy, entropy, and free energy of formation, thermal capacity, molar volume, molar weight) with a MS Excel tool (XLS) specifically developed at the French Bureau of Geological and Mining Researches (BRGM); (iii) usage of the SUPCRT (Johnson et al., 1992) software package (thereinafter, SSP) to derive log K values to be incorporated in thermodynamic databases of the standard geochemical codes; (iv) check of the consistency of the stability domains calculated with these log K values with relevant predominance diagrams; (v) final application of geochemical and reactive transport models to investigate the reactive mechanisms under different thermal conditions (40-150°C). All the simulations consider pore waters having roughly the same chemical composition of reservoir pore waters, and are performed with The Geochemist Workbench (Bethke and Yeakel, 2015), PHREEQC (Parkhurst, 1999) and TOUGHREACT (Xu, 2006). The overall procedure benefits from: (i) (minor) improvements of the I/O structure of the SSP; (ii) the development of a suite of python scripts to automate the steps needed to augment the thermodynamic database by integrating the external information provided by potential users with the XLS tool and the SSP; (iii) the creation of specific outputs to allow for more convenient handling and inspection of computed parameters of the thermodynamic database. A case study focused on non-isothermal smectite-illite transformation is presented to show the capability of our numerical models to account for clay compaction under 1D geometry conditions. This model considers fluid flow driven by the compaction of a clay layer, and chemistry-fluid flow mutual feedback with the underlying sandstone during the advancement of the diagenesis. Due to this complex interaction, as a result of the smectite-illite transformation in the clays, significant quartz cementation affects the sandstone adjacent to the compacting clay.

Biochemical thermodynamics: applications of Mathematica.

PubMed

Alberty, Robert A

2006-01-01

The most efficient way to store thermodynamic data on enzyme-catalyzed reactions is to use matrices of species properties. Since equilibrium in enzyme-catalyzed reactions is reached at specified pH values, the thermodynamics of the reactions is discussed in terms of transformed thermodynamic properties. These transformed thermodynamic properties are complicated functions of temperature, pH, and ionic strength that can be calculated from the matrices of species values. The most important of these transformed thermodynamic properties is the standard transformed Gibbs energy of formation of a reactant (sum of species). It is the most important because when this function of temperature, pH, and ionic strength is known, all the other standard transformed properties can be calculated by taking partial derivatives. The species database in this package contains data matrices for 199 reactants. For 94 of these reactants, standard enthalpies of formation of species are known, and so standard transformed Gibbs energies, standard transformed enthalpies, standard transformed entropies, and average numbers of hydrogen atoms can be calculated as functions of temperature, pH, and ionic strength. For reactions between these 94 reactants, the changes in these properties can be calculated over a range of temperatures, pHs, and ionic strengths, and so can apparent equilibrium constants. For the other 105 reactants, only standard transformed Gibbs energies of formation and average numbers of hydrogen atoms at 298.15 K can be calculated. The loading of this package provides functions of pH and ionic strength at 298.15 K for standard transformed Gibbs energies of formation and average numbers of hydrogen atoms for 199 reactants. It also provides functions of temperature, pH, and ionic strength for the standard transformed Gibbs energies of formation, standard transformed enthalpies of formation, standard transformed entropies of formation, and average numbers of hydrogen atoms for 94 reactants. Thus loading this package makes available 774 mathematical functions for these properties. These functions can be added and subtracted to obtain changes in these properties in biochemical reactions and apparent equilibrium constants.

End-User Use of Data Base Query Language: Pros and Cons.

ERIC Educational Resources Information Center

Nicholes, Walter

1988-01-01

Man-machine interface, the concept of a computer "query," a review of database technology, and a description of the use of query languages at Brigham Young University are discussed. The pros and cons of end-user use of database query languages are explored. (Author/MLW)

Searching Harvard Business Review Online. . . Lessons in Searching a Full Text Database.

ERIC Educational Resources Information Center

Tenopir, Carol

1985-01-01

This article examines the Harvard Business Review Online (HBRO) database (bibliographic description fields, abstracts, extracted information, full text, subject descriptors) and reports on 31 sample HBRO searches conducted in Bibliographic Retrieval Services to test differences between searching full text and searching bibliographic record. Sample…

50 CFR 600.1415 - Procedures for designating exempted states-general provisions.

Code of Federal Regulations, 2014 CFR

2014-10-01

... MANAGEMENT, NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF COMMERCE MAGNUSON-STEVENS ACT... database; or (2) Participate in regional surveys of recreational catch and effort and make the data from.... 1417; (iii) A description of the database in which the data exists and will be transmitted; and (iv...

50 CFR 600.1415 - Procedures for designating exempted states-general provisions.

Code of Federal Regulations, 2011 CFR

2011-10-01

... MANAGEMENT, NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF COMMERCE MAGNUSON-STEVENS ACT... database; or (2) Participate in regional surveys of recreational catch and effort and make the data from.... 1417; (iii) A description of the database in which the data exists and will be transmitted; and (iv...

50 CFR 600.1415 - Procedures for designating exempted states-general provisions.

Code of Federal Regulations, 2012 CFR

2012-10-01

... MANAGEMENT, NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF COMMERCE MAGNUSON-STEVENS ACT... database; or (2) Participate in regional surveys of recreational catch and effort and make the data from.... 1417; (iii) A description of the database in which the data exists and will be transmitted; and (iv...

50 CFR 600.1415 - Procedures for designating exempted states-general provisions.

Code of Federal Regulations, 2013 CFR

2013-10-01

... MANAGEMENT, NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF COMMERCE MAGNUSON-STEVENS ACT... database; or (2) Participate in regional surveys of recreational catch and effort and make the data from.... 1417; (iii) A description of the database in which the data exists and will be transmitted; and (iv...

50 CFR 600.1415 - Procedures for designating exempted states-general provisions.

Code of Federal Regulations, 2010 CFR

2010-10-01

..., NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF COMMERCE MAGNUSON-STEVENS ACT PROVISIONS...-hire vessel license holder data to NMFS for inclusion in a national or regional registry database; or.... 1417; (iii) A description of the database in which the data exists and will be transmitted; and (iv...

Alaska Resource Data File, Nabesna quadrangle, Alaska

USGS Publications Warehouse

Hudson, Travis L.

2003-01-01

Descriptions of the mineral occurrences shown on the accompanying figure follow. See U.S. Geological Survey (1996) for a description of the information content of each field in the records. The data presented here are maintained as part of a statewide database on mines, prospects and mineral occurrences throughout Alaska.

Alaska Resource Data File, McCarthy quadrangle, Alaska

USGS Publications Warehouse

Hudson, Travis L.

2003-01-01

Descriptions of the mineral occurrences shown on the accompanying figure follow. See U.S. Geological Survey (1996) for a description of the information content of each field in the records. The data presented here are maintained as part of a statewide database on mines, prospects and mineral occurrences throughout Alaska.

[Synthesis of 107 Workplace Literacy Programs.

ERIC Educational Resources Information Center

Bussert, Kathy M.

A study examined information from 107 workplace literacy program descriptions from the United States and drew conclusions about joint partnerships, funding, and flexibility. Most of the program descriptions were found in an extensive search using the ERIC database. The programs described were from 1989 and 1990. Some of the findings were the…

Thermodynamic investigation of the effect of alkali metal impuries on the processing of aluminum and magnesium alloys

NASA Astrophysics Data System (ADS)

Zhang, Shengjun

2006-12-01

Aluminum and magnesium alloys are widely used in the automobile and aerospace industries as structural materials due to their light weight, high specific strength and good formability. However, they suffer from the poor hot rolling characteristics due to undesired impurities like calcium, potassium, lithium and sodium. They increase the hydrogen solubility in the melt and promote the formation of porosity in aluminum castings. During fabrication of aluminum alloys, they cause the hot-shortness and embrittlement due to cracking. They also led to "blue haze" corrosion which promotes the discoloration of aluminum under humid condition. The removal of these elements increases overall melt loss of aluminum alloys when aluminum products are remelted and recast. Na is one of the common impurities in the Al and Mg alloys. In industry, primary Al is produced by the Hall-Heroult process, through the electrolysis of the mixture of molten alumina and cryolite (Al2O3+Na 3AlF6), the latter being added to lower the melting point. Therefore, Al inevitably contains some Na (>0.002%) without further treatment. The Na content in Al is influenced by the thermodynamics and kinetics of the electrolysis. Similarly, in the electrolytic production and subsequent processing of Mg, Mg is commonly in contact with molten salt mixtures of NaCl and MgCl 2. Consequently, 2--20 wt. ppm Na is often found in Mg alloys. Besides originating from the industrial production process, Na can be introduced in laboratory experiments from alumina crucibles by the reaction between the molten Al-Mg alloys and the Na2O impurity in the alumina crucible. The trace element K plays a similar role in Al alloys although it is seldom discussed. No systematic theoretic research has been carried out to investigate the behavior of these impurities during the processing of aluminum alloys. The thermodynamic description of the Al-Ca-K-Li-Mg-Na system is needed to understand the effects of Ca, K, Li and Na on phase stability of aluminum and magnesium alloys. As the first step of the thermodynamic description of the high-order system, the constitutive-binary systems were modeled in the present work using the CALPHAD technique combined with first-principles calculations. Then, ternaries and higher order systems can be modeled. For ternary systems without experimental data, the thermodynamic description is extrapolated by combining three constitutive-binary systems. Alkali-metal induced high temperature embrittlement (HTE) and loss of ductility were investigated in Al-Li, Al-Mg and Mg-Li alloys. It was discovered that the alkali-metal-rich liquid-2 phase is the cause of HTE and the loss of ductility is proportional to the mole fraction of the liquid phase and the grain size. The calculated results are consistent with experimental observations in the literature and were used to determine HTE safe and sensitive zones, maximum and critical hot-rolling temperatures and the maximum allowable Na content in alloys, which can be used to industrial processing of Al and Mg alloys. The degree of HTE is proportional to the mole fraction of the liquid-2 phase and the grain size.

Influence of condensed species on thermo-physical properties of LTE and non-LTE SF6-Cu mixture

NASA Astrophysics Data System (ADS)

Chen, Zhexin; Wu, Yi; Yang, Fei; Sun, Hao; Rong, Mingzhe; Wang, Chunlin

2017-10-01

SF6-Cu mixture is frequently formed in high-voltage circuit breakers due to the electrode erosion and metal vapor diffusion. During the interruption process, the multiphase effect and deviation from local thermal equilibrium (non-LTE assumption) can both affect the thermo-physical of the arc plasma and further influence the performance of circuit breaker. In this paper, thermo-physical properties, namely composition, thermodynamic properties and transport coefficients are calculated for multiphase SF6-Cu mixture with and without LTE assumption. The composition is confirmed by combining classical two-temperature mass action law with phase equilibrium condition deduced from second law of thermodynamics. The thermodynamic properties and transport coefficients are calculated using the multiphase composition result. The influence of condensed species on thermo-physical properties is discussed at different temperature, pressure (0.1-10 atm), non-equilibrium degrees (1-10), and copper molar proportions (0-50%). It is found that the multiphase effect has significant influence on specific enthalpy, specific heat and heavy species thermal conductivity in both LTE and non-LTE SF6-Cu system. This paper provides a more accurate database for computational fluid dynamic calculation.

A robust and accurate numerical method for transcritical turbulent flows at supercritical pressure with an arbitrary equation of state

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Terashima, Hiroshi; Negishi, Hideyo

2015-11-01

This paper addresses issues in high-fidelity numerical simulations of transcritical turbulent flows at supercritical pressure. The proposed strategy builds on a tabulated look-up table method based on REFPROP database for an accurate estimation of non-linear behaviors of thermodynamic and fluid transport properties at the transcritical conditions. Based on the look-up table method we propose a numerical method that satisfies high-order spatial accuracy, spurious-oscillation-free property, and capability of capturing the abrupt variation in thermodynamic properties across the transcritical contact surface. The method introduces artificial mass diffusivity to the continuity and momentum equations in a physically-consistent manner in order to capture the steep transcritical thermodynamic variations robustly while maintaining spurious-oscillation-free property in the velocity field. The pressure evolution equation is derived from the full compressible Navier-Stokes equations and solved instead of solving the total energy equation to achieve the spurious pressure oscillation free property with an arbitrary equation of state including the present look-up table method. Flow problems with and without physical diffusion are employed for the numerical tests to validate the robustness, accuracy, and consistency of the proposed approach.

A robust and accurate numerical method for transcritical turbulent flows at supercritical pressure with an arbitrary equation of state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawai, Soshi, E-mail: kawai@cfd.mech.tohoku.ac.jp; Terashima, Hiroshi; Negishi, Hideyo

2015-11-01

This paper addresses issues in high-fidelity numerical simulations of transcritical turbulent flows at supercritical pressure. The proposed strategy builds on a tabulated look-up table method based on REFPROP database for an accurate estimation of non-linear behaviors of thermodynamic and fluid transport properties at the transcritical conditions. Based on the look-up table method we propose a numerical method that satisfies high-order spatial accuracy, spurious-oscillation-free property, and capability of capturing the abrupt variation in thermodynamic properties across the transcritical contact surface. The method introduces artificial mass diffusivity to the continuity and momentum equations in a physically-consistent manner in order to capture themore » steep transcritical thermodynamic variations robustly while maintaining spurious-oscillation-free property in the velocity field. The pressure evolution equation is derived from the full compressible Navier–Stokes equations and solved instead of solving the total energy equation to achieve the spurious pressure oscillation free property with an arbitrary equation of state including the present look-up table method. Flow problems with and without physical diffusion are employed for the numerical tests to validate the robustness, accuracy, and consistency of the proposed approach.« less

Unifying mechanical and thermodynamic descriptions across the thioredoxin protein family.

PubMed

Mottonen, James M; Xu, Minli; Jacobs, Donald J; Livesay, Dennis R

2009-05-15

We compare various predicted mechanical and thermodynamic properties of nine oxidized thioredoxins (TRX) using a Distance Constraint Model (DCM). The DCM is based on a nonadditive free energy decomposition scheme, where entropic contributions are determined from rigidity and flexibility of structure based on distance constraints. We perform averages over an ensemble of constraint topologies to calculate several thermodynamic and mechanical response functions that together yield quantitative stability/flexibility relationships (QSFR). Applied to the TRX protein family, QSFR metrics display a rich variety of similarities and differences. In particular, backbone flexibility is well conserved across the family, whereas cooperativity correlation describing mechanical and thermodynamic couplings between the residue pairs exhibit distinctive features that readily standout. The diversity in predicted QSFR metrics that describe cooperativity correlation between pairs of residues is largely explained by a global flexibility order parameter describing the amount of intrinsic flexibility within the protein. A free energy landscape is calculated as a function of the flexibility order parameter, and key values are determined where the native-state, transition-state, and unfolded-state are located. Another key value identifies a mechanical transition where the global nature of the protein changes from flexible to rigid. The key values of the flexibility order parameter help characterize how mechanical and thermodynamic response is linked. Variation in QSFR metrics and key characteristics of global flexibility are related to the native state X-ray crystal structure primarily through the hydrogen bond network. Furthermore, comparison of three TRX redox pairs reveals differences in thermodynamic response (i.e., relative melting point) and mechanical properties (i.e., backbone flexibility and cooperativity correlation) that are consistent with experimental data on thermal stabilities and NMR dynamical profiles. The results taken together demonstrate that small-scale structural variations are amplified into discernible global differences by propagating mechanical couplings through the H-bond network.

Nonequilibrium thermodynamics and maximum entropy production in the Earth system: applications and implications.

PubMed

Kleidon, Axel

2009-06-01

The Earth system is maintained in a unique state far from thermodynamic equilibrium, as, for instance, reflected in the high concentration of reactive oxygen in the atmosphere. The myriad of processes that transform energy, that result in the motion of mass in the atmosphere, in oceans, and on land, processes that drive the global water, carbon, and other biogeochemical cycles, all have in common that they are irreversible in their nature. Entropy production is a general consequence of these processes and measures their degree of irreversibility. The proposed principle of maximum entropy production (MEP) states that systems are driven to steady states in which they produce entropy at the maximum possible rate given the prevailing constraints. In this review, the basics of nonequilibrium thermodynamics are described, as well as how these apply to Earth system processes. Applications of the MEP principle are discussed, ranging from the strength of the atmospheric circulation, the hydrological cycle, and biogeochemical cycles to the role that life plays in these processes. Nonequilibrium thermodynamics and the MEP principle have potentially wide-ranging implications for our understanding of Earth system functioning, how it has evolved in the past, and why it is habitable. Entropy production allows us to quantify an objective direction of Earth system change (closer to vs further away from thermodynamic equilibrium, or, equivalently, towards a state of MEP). When a maximum in entropy production is reached, MEP implies that the Earth system reacts to perturbations primarily with negative feedbacks. In conclusion, this nonequilibrium thermodynamic view of the Earth system shows great promise to establish a holistic description of the Earth as one system. This perspective is likely to allow us to better understand and predict its function as one entity, how it has evolved in the past, and how it is modified by human activities in the future.

Method of identification of patent trends based on descriptions of technical functions

NASA Astrophysics Data System (ADS)

Korobkin, D. M.; Fomenkov, S. A.; Golovanchikov, A. B.

2018-05-01

The use of the global patent space to determine the scientific and technological priorities for the technical systems development (identifying patent trends) allows one to forecast the direction of the technical systems development and, accordingly, select patents of priority technical subjects as a source for updating the technical functions database and physical effects database. The authors propose an original method that uses as trend terms not individual unigrams or n-gram (usually for existing methods and systems), but structured descriptions of technical functions in the form “Subject-Action-Object” (SAO), which in the authors’ opinion are the basis of the invention.

The thermodynamical foundation of electronic conduction in solids

NASA Astrophysics Data System (ADS)

Bringuier, E.

2018-03-01

In elementary textbooks, the microscopic justification of Ohm’s local law in a solid medium starts with Drude’s classical model of electron transport and next discusses the quantum-dynamical and statistical amendments. In this paper, emphasis is laid instead upon the thermodynamical background motivated by the Joule-Lenz heating effect accompanying conduction and the fact that the conduction electrons are thermalized at the lattice temperature. Both metals and n-type semiconductors are considered; but conduction under a magnetic field is not. Proficiency in second-year thermodynamics and vector analysis is required from an undergraduate university student in physics so that the content of the paper can be taught to third-year students. The necessary elements of quantum mechanics are posited in this paper without detailed justification. We start with the equilibrium-thermodynamic notion of the chemical potential of the electron gas, the value of which distinguishes metals from semiconductors. Then we turn to the usage of the electrochemical potential in the description of near-equilibrium electron transport. The response of charge carriers to the electrochemical gradient involves the mobility, which is the reciprocal of the coefficient of the effective friction force opposing the carrier drift. Drude’s calculation of mobility is restated with the dynamical requirements of quantum physics. Where the carrier density is inhomogeneous, there appears diffusion, the coefficient of which is thermodynamically related to the mobility. Next, it is remarked that the release of heat was ignored in Drude’s original model. In this paper, the flow of Joule heat is handled thermodynamically within an energy balance where the voltage generator, the conduction electrons and the host lattice are involved in an explicit way. The notion of dissipation is introduced as the rate of entropy creation in a steady state. The body of the paper is restricted to the case of one homogeneous temperature. The generalisation of the thermodynamical framework to an inhomogeneous temperature field is sketched in an appendix. A fluid-mechanical picture of electronic conduction is obtained as a by-product of that framework.

Investigations of student understanding of entropy and of mixed second-order partial derivatives in upper-level thermodynamics

NASA Astrophysics Data System (ADS)

Bucy, Brandon R.

While much of physics education research (PER) has traditionally been conducted in introductory undergraduate courses, researchers have begun to study student understanding of physics concepts at the upper-level. In this dissertation, we describe investigations conducted in advanced undergraduate thermodynamics courses. We present and discuss results pertaining to student understanding of two topics: entropy and the role of mixed second-order partial derivatives in thermodynamics. Our investigations into student understanding of entropy consisted of an analysis of written student responses to researcher-designed diagnostic questions. Data gathered in clinical interviews is employed to illustrate and extend results gathered from written responses. The question sets provided students with several ideal gas processes, and asked students to determine and compare the entropy changes of these processes. We administered the question sets to students from six distinct populations, including students enrolled in classical thermodynamics, statistical mechanics, thermal physics, physical chemistry, and chemical engineering courses, as well as a sample of physics graduate students. Data was gathered both before and after instruction in several samples. Several noteworthy features of student reasoning are identified and discussed. These features include student ideas about entropy prior to instruction, as well as specific difficulties and other aspects of student reasoning evident after instruction. As an example, students from various populations tended to emphasize either the thermodynamic or the statistical definition of entropy. Both approaches present students with a unique set of benefits as well as challenges. We additionally studied student understanding of partial derivatives in a thermodynamics context. We identified specific difficulties related to the mixed second partial derivatives of a thermodynamic state function, based on an analysis of student responses to homework and exam problems. Students tended to set these partial derivatives identically equal to zero. Students also displayed difficulties in relating the physical description of a material property to a corresponding mathematical statement involving partial derivatives. We describe the development of a guided-inquiry tutorial activity designed to address these specific difficulties. This tutorial focused on the graphical interpretation of partial derivatives. Preliminary results suggest that the tutorial was effective in addressing several student difficulties related to partial derivatives.

New laboratory approach to study Titan ionospheric chemistry

NASA Astrophysics Data System (ADS)

Thissen, R.; Dutuit, O.; Pernot, P.; Carrasco, N.; Lilensten, J.; Quirico, E.; Schmitt, B.

The exploration of Titan reveals a very complex chemistry occurring in the ionospheric region of the atmosphere. In order to interpret the observations performed by the Cassini spectrometers, we need to improve our description of the ion molecule chemistry involving nitrogen and hydrocarbons. Up to now, models are based on databases compiled over the years. These are quite complete to describe the major ions, but lack of accuracy for some of them, they totally neglect the questions of isomerization or chemical functionality in the description of ionic species and still miss a lot of inputs for ionic species heavier than 50 daltons. We propose to improve the databases by systematic measurements of ion molecule reaction rates, and further structural description, by means of a high resolution mass spectrometer, allowing for MS/MS structural analysis of the ionic species. A thorough evaluation of nowadays databases by means of uncertainty propagation will lead our choice of the most important reactions to be studied. This study shall also lead to educated choice for chemistry simplification, which is mandatory in order to include the chemistry in 3D or fluid models of the atmosphere. We plan as well to use extracts from tholins as molecular source for our analysis.

Towards BioDBcore: a community-defined information specification for biological databases

PubMed Central

Gaudet, Pascale; Bairoch, Amos; Field, Dawn; Sansone, Susanna-Assunta; Taylor, Chris; Attwood, Teresa K.; Bateman, Alex; Blake, Judith A.; Bult, Carol J.; Cherry, J. Michael; Chisholm, Rex L.; Cochrane, Guy; Cook, Charles E.; Eppig, Janan T.; Galperin, Michael Y.; Gentleman, Robert; Goble, Carole A.; Gojobori, Takashi; Hancock, John M.; Howe, Douglas G.; Imanishi, Tadashi; Kelso, Janet; Landsman, David; Lewis, Suzanna E.; Mizrachi, Ilene Karsch; Orchard, Sandra; Ouellette, B. F. Francis; Ranganathan, Shoba; Richardson, Lorna; Rocca-Serra, Philippe; Schofield, Paul N.; Smedley, Damian; Southan, Christopher; Tan, Tin Wee; Tatusova, Tatiana; Whetzel, Patricia L.; White, Owen; Yamasaki, Chisato

2011-01-01

The present article proposes the adoption of a community-defined, uniform, generic description of the core attributes of biological databases, BioDBCore. The goals of these attributes are to provide a general overview of the database landscape, to encourage consistency and interoperability between resources and to promote the use of semantic and syntactic standards. BioDBCore will make it easier for users to evaluate the scope and relevance of available resources. This new resource will increase the collective impact of the information present in biological databases. PMID:21097465

Towards BioDBcore: a community-defined information specification for biological databases

PubMed Central

Gaudet, Pascale; Bairoch, Amos; Field, Dawn; Sansone, Susanna-Assunta; Taylor, Chris; Attwood, Teresa K.; Bateman, Alex; Blake, Judith A.; Bult, Carol J.; Cherry, J. Michael; Chisholm, Rex L.; Cochrane, Guy; Cook, Charles E.; Eppig, Janan T.; Galperin, Michael Y.; Gentleman, Robert; Goble, Carole A.; Gojobori, Takashi; Hancock, John M.; Howe, Douglas G.; Imanishi, Tadashi; Kelso, Janet; Landsman, David; Lewis, Suzanna E.; Karsch Mizrachi, Ilene; Orchard, Sandra; Ouellette, B.F. Francis; Ranganathan, Shoba; Richardson, Lorna; Rocca-Serra, Philippe; Schofield, Paul N.; Smedley, Damian; Southan, Christopher; Tan, Tin W.; Tatusova, Tatiana; Whetzel, Patricia L.; White, Owen; Yamasaki, Chisato

2011-01-01

The present article proposes the adoption of a community-defined, uniform, generic description of the core attributes of biological databases, BioDBCore. The goals of these attributes are to provide a general overview of the database landscape, to encourage consistency and interoperability between resources; and to promote the use of semantic and syntactic standards. BioDBCore will make it easier for users to evaluate the scope and relevance of available resources. This new resource will increase the collective impact of the information present in biological databases. PMID:21205783

A reservoir morphology database for the conterminous United States

USGS Publications Warehouse

Rodgers, Kirk D.

2017-09-13

The U.S. Geological Survey, in cooperation with the Reservoir Fisheries Habitat Partnership, combined multiple national databases to create one comprehensive national reservoir database and to calculate new morphological metrics for 3,828 reservoirs. These new metrics include, but are not limited to, shoreline development index, index of basin permanence, development of volume, and other descriptive metrics based on established morphometric formulas. The new database also contains modeled chemical and physical metrics. Because of the nature of the existing databases used to compile the Reservoir Morphology Database and the inherent missing data, some metrics were not populated. One comprehensive database will assist water-resource managers in their understanding of local reservoir morphology and water chemistry characteristics throughout the continental United States.

The Tübingen Model-Atom Database: A Revised Aluminum Model Atom and its Application for the Spectral Analysis of White Dwarfs

NASA Astrophysics Data System (ADS)

Löbling, L.

2017-03-01

Aluminum (Al) nucleosynthesis takes place during the asymptotic-giant-branch (AGB) phase of stellar evolution. Al abundance determinations in hot white dwarf stars provide constraints to understand this process. Precise abundance measurements require advanced non-local thermodynamic stellar-atmosphere models and reliable atomic data. In the framework of the German Astrophysical Virtual Observatory (GAVO), the Tübingen Model-Atom Database (TMAD) contains ready-to- use model atoms for elements from hydrogen to barium. A revised, elaborated Al model atom has recently been added. We present preliminary stellar-atmosphere models and emergent Al line spectra for the hot white dwarfs G191-B2B and RE 0503-289.

Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlcek, Lukas; Uhlik, Filip; Moucka, Filip

We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ionmore » hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.« less

Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

NASA Astrophysics Data System (ADS)

Roy Chowdhury, Shubhankar; Kar, Gurudas; Roy, Debasish; Reddy, J. N.

2018-03-01

Posed within the two-temperature theory of non-equilibrium thermodynamics, we propose a model for thermoviscoplastic deformation in metals. We incorporate the dynamics of dislocation densities-mobile and forest—that play the role of internal state variables in the formulation. The description based on two temperatures appears naturally when one recognizes that the thermodynamic system undergoing viscoplastic deformation is composed of two weakly interacting subsystems, viz. a kinetic-vibrational subsystem of the vibrating atomic lattices and a configurational subsystem of the slower degrees of freedom relating to defect motion, each with its own temperature. Starting with a basic model that involves only homogeneous deformation, a three-dimensional model for inhomogeneous viscoplasticity applicable to finite deformation is charted out in an overstress driven viscoplastic deformation framework. The model shows how the coupled evolutions of mobile and forest dislocation densities, which are critically influenced by the dynamics of configurational temperature, govern the strength and ductility of the metal. Unlike most contemporary models, the current proposal also affords a prediction of certain finer details as observed in the experimental data on stress-strain behaviour of metals and this in turn enhances the understanding of the evolving and interacting dislocation densities.

The Co-Sb-Ga System: Isoplethal Section and Thermodynamic Modeling

NASA Astrophysics Data System (ADS)

Gierlotka, Wojciech; Chen, Sinn-wen; Chen, Wei-an; Chang, Jui-shen; Snyder, G. Jeffrey; Tang, Yinglu

2015-04-01

The Co-Sb-Ga ternary system is an important thermoelectric material system, and its phase equilibria are in need of further understanding. The CoSb3-GaSb isoplethal section is experimentally determined in this study. Phase equilibria of the ternary Co-Sb-Ga system are assessed, and the system's thermodynamic models are developed. In addition to the terminal phases and liquid phase, there are six binary intermediate phases and a ternary Co3Sb2Ga4 phase. The Ga solution in the CoSb3 compound is described by a dual-site occupation (GaVF) x Co4Sb12- x/2(GaSb) x/2 model. Phase diagrams are calculated using the developed thermodynamic models, and a reaction scheme is proposed based on the calculation results. The calculated results are in good agreement with the experimentally determined phase diagrams, including the CoSb3-GaSb isoplethal section, the liquidus projection, and an isothermal section at 923 K (650 °C). The dual-site occupation (GaVF) x Co4Sb12- x/2(GaSb) x/2 model gives good descriptions of both phase equilibria and thermoelectric properties of the CoSb3 phase with Ga doping.

Detailed thermodynamic analyses of high-speed compressible turbulence

NASA Astrophysics Data System (ADS)

Towery, Colin; Darragh, Ryan; Poludnenko, Alexei; Hamlington, Peter

2016-11-01

Interactions between high-speed turbulence and flames (or chemical reactions) are important in the dynamics and description of many different combustion phenomena, including autoignition and deflagration-to-detonation transition. The probability of these phenomena to occur depends on the magnitude and spectral content of turbulence fluctuations, which can impact a wide range of science and engineering problems, from the hypersonic scramjet engine to the onset of Type Ia supernovae. In this talk, we present results from new direct numerical simulations (DNS) of homogeneous isotropic turbulence with turbulence Mach numbers ranging from 0 . 05 to 1 . 0 and Taylor-scale Reynolds numbers as high as 700. A set of detailed analyses are described in both Eulerian and Lagrangian reference frames in order to assess coherent (structural) and incoherent (stochastic) thermodynamic flow features. These analyses provide direct insights into the thermodynamics of strongly compressible turbulence. Furthermore, presented results provide a non-reacting baseline for future studies of turbulence-chemistry interactions in DNS with complex chemistry mechanisms. This work was supported by the Air Force Office of Scientific Research (AFOSR) under Award No. FA9550-14-1-0273, and the Department of Defense (DoD) High Performance Computing Modernization Program (HPCMP) under a Frontier project award.

Heat, temperature and Clausius inequality in a model for active Brownian particles

PubMed Central

Marconi, Umberto Marini Bettolo; Puglisi, Andrea; Maggi, Claudio

2017-01-01

Methods of stochastic thermodynamics and hydrodynamics are applied to a recently introduced model of active particles. The model consists of an overdamped particle subject to Gaussian coloured noise. Inspired by stochastic thermodynamics, we derive from the system’s Fokker-Planck equation the average exchanges of heat and work with the active bath and the associated entropy production. We show that a Clausius inequality holds, with the local (non-uniform) temperature of the active bath replacing the uniform temperature usually encountered in equilibrium systems. Furthermore, by restricting the dynamical space to the first velocity moments of the local distribution function we derive a hydrodynamic description where local pressure, kinetic temperature and internal heat fluxes appear and are consistent with the previous thermodynamic analysis. The procedure also shows under which conditions one obtains the unified coloured noise approximation (UCNA): such an approximation neglects the fast relaxation to the active bath and therefore yields detailed balance and zero entropy production. In the last part, by using multiple time-scale analysis, we provide a constructive method (alternative to UCNA) to determine the solution of the Kramers equation and go beyond the detailed balance condition determining negative entropy production. PMID:28429787

Heat, temperature and Clausius inequality in a model for active Brownian particles.

PubMed

Marconi, Umberto Marini Bettolo; Puglisi, Andrea; Maggi, Claudio

2017-04-21

Methods of stochastic thermodynamics and hydrodynamics are applied to a recently introduced model of active particles. The model consists of an overdamped particle subject to Gaussian coloured noise. Inspired by stochastic thermodynamics, we derive from the system's Fokker-Planck equation the average exchanges of heat and work with the active bath and the associated entropy production. We show that a Clausius inequality holds, with the local (non-uniform) temperature of the active bath replacing the uniform temperature usually encountered in equilibrium systems. Furthermore, by restricting the dynamical space to the first velocity moments of the local distribution function we derive a hydrodynamic description where local pressure, kinetic temperature and internal heat fluxes appear and are consistent with the previous thermodynamic analysis. The procedure also shows under which conditions one obtains the unified coloured noise approximation (UCNA): such an approximation neglects the fast relaxation to the active bath and therefore yields detailed balance and zero entropy production. In the last part, by using multiple time-scale analysis, we provide a constructive method (alternative to UCNA) to determine the solution of the Kramers equation and go beyond the detailed balance condition determining negative entropy production.

Thermodynamic Modeling of Gas Transport in Glassy Polymeric Membranes.

PubMed

Minelli, Matteo; Sarti, Giulio Cesare

2017-08-19

Solubility and permeability of gases in glassy polymers have been considered with the aim of illustrating the applicability of thermodynamically-based models for their description and prediction. The solubility isotherms are described by using the nonequilibrium lattice fluid (NELF) (model, already known to be appropriate for nonequilibrium glassy polymers, while the permeability isotherms are described through a general transport model in which diffusivity is the product of a purely kinetic factor, the mobility coefficient, and a thermodynamic factor. The latter is calculated from the NELF model and mobility is considered concentration-dependent through an exponential relationship containing two parameters only. The models are tested explicitly considering solubility and permeability data of various penetrants in three glassy polymers, PSf, PPh and 6FDA-6FpDA, selected as the reference for different behaviors. It is shown that the models are able to calculate the different behaviors observed, and in particular the permeability dependence on upstream pressure, both when it is decreasing as well as when it is increasing, with no need to invoke the onset of additional plasticization phenomena. The correlations found between polymer and penetrant properties with the two parameters of the mobility coefficient also lead to the predictive ability of the transport model.

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties.

PubMed

Rybkin, Vladimir V; VandeVondele, Joost

2017-04-06

Nuclear quantum effects (NQEs) on the reduction and oxidation properties of small aqueous species (CO 2 , HO 2 , and O 2 ) are quantified and rationalized by first-principles molecular dynamics and thermodynamic integration. Vertical electron attachment, or electron affinity, and detachment energies (VEA and VDE) are strongly affected by NQEs, decreasing in absolute value by 0.3 eV going from a classical to a quantum description of the nuclei. The effect is attributed to NQEs that lessen the solvent response upon oxidation/reduction. The reduction of solvent reorganization energy is expected to be general for small solutes in water. In the thermodynamic integral that yields the free energy of oxidation/reduction, these large changes enter with opposite sign, and only a small net effect (0.1 eV) remains. This is not obvious for CO 2 , where the integrand is strongly influenced by NQEs due to the onset of interaction of the reduced orbital with the conduction band of the liquid during thermodynamic integration. We conclude that NQEs might not have to be included in the computation of redox potentials, unless high accuracy is needed, but are important for VEA and VDE calculations.

A molecular thermodynamic model for the stability of hepatitis B capsids

NASA Astrophysics Data System (ADS)

Kim, Jehoon; Wu, Jianzhong

2014-06-01

Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.

Thermodynamic Modeling of Gas Transport in Glassy Polymeric Membranes

PubMed Central

Minelli, Matteo; Sarti, Giulio Cesare

2017-01-01

Solubility and permeability of gases in glassy polymers have been considered with the aim of illustrating the applicability of thermodynamically-based models for their description and prediction. The solubility isotherms are described by using the nonequilibrium lattice fluid (NELF) (model, already known to be appropriate for nonequilibrium glassy polymers, while the permeability isotherms are described through a general transport model in which diffusivity is the product of a purely kinetic factor, the mobility coefficient, and a thermodynamic factor. The latter is calculated from the NELF model and mobility is considered concentration-dependent through an exponential relationship containing two parameters only. The models are tested explicitly considering solubility and permeability data of various penetrants in three glassy polymers, PSf, PPh and 6FDA-6FpDA, selected as the reference for different behaviors. It is shown that the models are able to calculate the different behaviors observed, and in particular the permeability dependence on upstream pressure, both when it is decreasing as well as when it is increasing, with no need to invoke the onset of additional plasticization phenomena. The correlations found between polymer and penetrant properties with the two parameters of the mobility coefficient also lead to the predictive ability of the transport model. PMID:28825619

A veterinary anatomy tutoring system.

PubMed

Theodoropoulos, G; Loumos, V; Antonopoulos, J

1994-02-14

A veterinary anatomy tutoring system was developed by using Knowledge Pro, an object-oriented software development tool with hypermedia capabilities, and MS Access, a relational database. Communication between them is facilitated by using the Structured Query Language (SQL). The architecture of the system is based on knowledge sets, each of which covers four different descriptions of an organ, namely gross anatomy (general description), gross anatomy (comparative features), histology, and embryology, which constitute the knowledge units. These knowledge units are linked with three global variables that define the animals, the topographies, and the system to which this organ belongs, creating three data-bases. These three data-bases are interrelated through the organ field in order to establish a relational model. This system allows versatility in the student's navigation through the information space by offering different modes for information location and presentation. These include course mode, review mode, reference mode, dissection mode, and comparison mode. In addition, the system provides a self-evaluation mode.

Biodiversity research in the “big data” era: GigaScience and Pensoft work together to publish the most data-rich species description

PubMed Central

2013-01-01

With the publication of the first eukaryotic species description, combining transcriptomic, DNA barcoding, and micro-CT imaging data, GigaScience and Pensoft demonstrate how classical taxonomic description of a new species can be enhanced by applying new generation molecular methods, and novel computing and imaging technologies. This 'holistic’ approach in taxonomic description of a new species of cave-dwelling centipede is published in the Biodiversity Data Journal (BDJ), with coordinated data release in the GigaScience GigaDB database. PMID:24229463

Biodiversity research in the "big data" era: GigaScience and Pensoft work together to publish the most data-rich species description.

PubMed

Edmunds, Scott C; Hunter, Chris I; Smith, Vincent; Stoev, Pavel; Penev, Lyubomir

2013-10-28

With the publication of the first eukaryotic species description, combining transcriptomic, DNA barcoding, and micro-CT imaging data, GigaScience and Pensoft demonstrate how classical taxonomic description of a new species can be enhanced by applying new generation molecular methods, and novel computing and imaging technologies. This 'holistic' approach in taxonomic description of a new species of cave-dwelling centipede is published in the Biodiversity Data Journal (BDJ), with coordinated data release in the GigaScience GigaDB database.

Computational designing and screening of solid materials for CO2capture

NASA Astrophysics Data System (ADS)

Duan, Yuhua

In this presentation, we will update our progress on computational designing and screening of solid materials for CO2 capture. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials have been proposed and validated at NETL. The advantage of this method is that it identifies the thermodynamic properties of the CO2 capture reaction as a function of temperature and pressure without any experimental input beyond crystallographic structural information of the solid phases involved. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the solids of interest, we were able to identify only those solid materials for which lower capture energy costs are expected at the desired working conditions. In addition, we present a simulation scheme to increase and decrease the turnover temperature (Tt) of solid capturing CO2 reaction by mixing other solids. Our results also show that some solid sorbents can serve as bi-functional materials: CO2 sorbent and CO oxidation catalyst. Such dual functionality could be used for removing both CO and CO2 after water-gas-shift to obtain pure H2.

The Integration of Plant Sample Analysis, Laboratory Studies, and Thermodynamic Modeling to Predict Slag-Matte Equilibria in Nickel Sulfide Converting

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Shishin, Denis; Grimsey, David; Hayes, Peter C.; Jak, Evgueni

2018-02-01

The Kalgoorlie Nickel Smelter (KNS) produces low Fe, low Cu nickel matte in its Peirce-Smith converter operations. To inform process development in the plant, new fundamental data are required on the effect of CaO in slag on the distribution of arsenic between slag and matte. A combination of plant sample analysis, high-temperature laboratory experiments, and thermodynamic modeling was carried out to identify process conditions in the converter and to investigate the effect of slag composition on the chemical behavior of the system. The high-temperature experiments involved re-equilibration of industrial matte-slag-lime samples at 1498 K (1225 °C) and P(SO2) = 0.12 atm on a magnetite/quartz substrate, rapid quenching in water, and direct measurement of phase compositions using electron probe X-ray microanalysis (EPMA) and laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS). A private thermodynamic database for the Ca-Cu-Fe-Mg-Ni-O-S-Si-(As) system was used together with the FactSage software package to assist in the analysis. Thermodynamic predictions combined with plant sample characterization and the present experimental data provide a quantitative basis for the analysis of the effect of CaO fluxing on the slag-matte thermochemistry during nickel sulfide converting, in particular on the spinel liquidus and the distribution of elements between slag and matte as a function of CaO addition.

Astrophysical materials science: Theory

NASA Technical Reports Server (NTRS)

Ashcroft, N. W.

1984-01-01

A method of structural expansions for use in determining the equation of state of metallic hydrogen (and indeed other metals) up to the 4th order in the perturbation theory was developed. The electrical and thermal transport properties of the planetary interior of Jupiter were calculated. The nature of the interaction between molecules at short range and the importance of multicenter terms in arriving at an adequate description of the thermodynamic functions of condensed molecular hydrogen were also investigated.

Accuracy and Calibration of High Explosive Thermodynamic Equations of State

DTIC Science & Technology

2010-08-01

physics descriptions, but can also mean increased calibration complexity. A generalized extent of aluminum reaction, the Jones-Wilkins-Lee ( JWL ) based...predictions compared to experiments 3 3 PAX-30 JWL and JWLB cylinder test predictions compared to experiments 4 4 PAX-29 JWL and JWLB cylinder test...predictions compared to experiments 5 5 Experiment and modeling comparisons for HMX/AI 85/15 7 TABLES 1 LX-14 JWL and JWLB cylinder test velocity

Limited options for low-global-warming-potential refrigerants.

PubMed

McLinden, Mark O; Brown, J Steven; Brignoli, Riccardo; Kazakov, Andrei F; Domanski, Piotr A

2017-02-17

Hydrofluorocarbons, currently used as refrigerants in air-conditioning systems, are potent greenhouse gases, and their contribution to climate change is projected to increase. Future use of the hydrofluorocarbons will be phased down and, thus replacement fluids must be found. Here we show that only a few pure fluids possess the combination of chemical, environmental, thermodynamic, and safety properties necessary for a refrigerant and that these fluids are at least slightly flammable. We search for replacements by applying screening criteria to a comprehensive chemical database. For the fluids passing the thermodynamic and environmental screens (critical temperature and global warming potential), we simulate performance in small air-conditioning systems, including optimization of the heat exchangers. We show that the efficiency-versus-capacity trade-off that exists in an ideal analysis disappears when a more realistic system is considered. The maximum efficiency occurs at a relatively high volumetric refrigeration capacity, but there are few fluids in this range.

Reactive solute transport in acidic streams

USGS Publications Warehouse

Broshears, R.E.

1996-01-01

Spatial and temporal profiles of Ph and concentrations of toxic metals in streams affected by acid mine drainage are the result of the interplay of physical and biogeochemical processes. This paper describes a reactive solute transport model that provides a physically and thermodynamically quantitative interpretation of these profiles. The model combines a transport module that includes advection-dispersion and transient storage with a geochemical speciation module based on MINTEQA2. Input to the model includes stream hydrologic properties derived from tracer-dilution experiments, headwater and lateral inflow concentrations analyzed in field samples, and a thermodynamic database. Simulations reproduced the general features of steady-state patterns of observed pH and concentrations of aluminum and sulfate in St. Kevin Gulch, an acid mine drainage stream near Leadville, Colorado. These patterns were altered temporarily by injection of sodium carbonate into the stream. A transient simulation reproduced the observed effects of the base injection.

Limited options for low-global-warming-potential refrigerants

NASA Astrophysics Data System (ADS)

McLinden, Mark O.; Brown, J. Steven; Brignoli, Riccardo; Kazakov, Andrei F.; Domanski, Piotr A.

2017-02-01

Hydrofluorocarbons, currently used as refrigerants in air-conditioning systems, are potent greenhouse gases, and their contribution to climate change is projected to increase. Future use of the hydrofluorocarbons will be phased down and, thus replacement fluids must be found. Here we show that only a few pure fluids possess the combination of chemical, environmental, thermodynamic, and safety properties necessary for a refrigerant and that these fluids are at least slightly flammable. We search for replacements by applying screening criteria to a comprehensive chemical database. For the fluids passing the thermodynamic and environmental screens (critical temperature and global warming potential), we simulate performance in small air-conditioning systems, including optimization of the heat exchangers. We show that the efficiency-versus-capacity trade-off that exists in an ideal analysis disappears when a more realistic system is considered. The maximum efficiency occurs at a relatively high volumetric refrigeration capacity, but there are few fluids in this range.

Limited options for low-global-warming-potential refrigerants

PubMed Central

McLinden, Mark O.; Brown, J. Steven; Brignoli, Riccardo; Kazakov, Andrei F.; Domanski, Piotr A.

2017-01-01

Hydrofluorocarbons, currently used as refrigerants in air-conditioning systems, are potent greenhouse gases, and their contribution to climate change is projected to increase. Future use of the hydrofluorocarbons will be phased down and, thus replacement fluids must be found. Here we show that only a few pure fluids possess the combination of chemical, environmental, thermodynamic, and safety properties necessary for a refrigerant and that these fluids are at least slightly flammable. We search for replacements by applying screening criteria to a comprehensive chemical database. For the fluids passing the thermodynamic and environmental screens (critical temperature and global warming potential), we simulate performance in small air-conditioning systems, including optimization of the heat exchangers. We show that the efficiency-versus-capacity trade-off that exists in an ideal analysis disappears when a more realistic system is considered. The maximum efficiency occurs at a relatively high volumetric refrigeration capacity, but there are few fluids in this range. PMID:28211518

The role of stabilization centers in protein thermal stability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Magyar, Csaba; Gromiha, M. Michael; Sávoly, Zoltán

2016-02-26

The definition of stabilization centers was introduced almost two decades ago. They are centers of noncovalent long range interaction clusters, believed to have a role in maintaining the three-dimensional structure of proteins by preventing their decay due to their cooperative long range interactions. Here, this hypothesis is investigated from the viewpoint of thermal stability for the first time, using a large protein thermodynamics database. The positions of amino acids belonging to stabilization centers are correlated with available experimental thermodynamic data on protein thermal stability. Our analysis suggests that stabilization centers, especially solvent exposed ones, do contribute to the thermal stabilizationmore » of proteins. - Highlights: • Stabilization centers contribute to thermal stabilization of protein structures. • Stabilization center content correlates with melting temperature of proteins. • Exposed stabilization center content correlates with stability even in hyperthermophiles. • Stability changing mutations are frequently found at stabilization centers.« less

Numerical Databases: Their Vital Role in Information Science.

ERIC Educational Resources Information Center

Carter, G. C.

1985-01-01

In this first of two installments, a description of the interactions of numerical databases (NDBs) for science with the various community sectors highlights data evaluation and the roles that NDBs will likely play. Twenty-four studies and articles dealing with needs for reliable physical, chemical, and mechanical property data are noted. (EJS)

Inventory of U.S. Health Care Data Bases, 1976-1987.

ERIC Educational Resources Information Center

Kralovec, Peter D.; Andes, Steven M.

This inventory contains summary abstracts of 305 current (1976-1987) non-bibliographic machine-readable databases and national health care data that have been created by public and private organizations throughout the United States. Each of the abstracts contains pertinent information on the sponsor or database, a description of the purpose and…

The forest inventory and analysis database description and users manual version 1.0

Treesearch

Patrick D. Miles; Gary J. Brand; Carol L. Alerich; Larry F. Bednar; Sharon W. Woudenberg; Joseph F. Glover; Edward N. Ezell

2001-01-01

Describes the structure of the Forest Inventory and Analysis Database (FIADB) and provides information on generating estimates of forest statistics from these data. The FIADB structure provides a consistent framework for storing forest inventory data across all ownerships across the entire United States. These data are available to the public.

Chirila: Contemporary and Historical Resources for the Indigenous Languages of Australia

ERIC Educational Resources Information Center

Bowern, Claire

2016-01-01

Here I present the background to, and a description of, a newly developed database of historical and contemporary lexical data for Australian languages (Chirila), concentrating on the Pama-Nyungan family (the largest family in the country). While the database was initially developed in order to facilitate research on cognate words and…

A Database Design and Development Case: Home Theater Video

ERIC Educational Resources Information Center

Ballenger, Robert; Pratt, Renee

2012-01-01

This case consists of a business scenario of a small video rental store, Home Theater Video, which provides background information, a description of the functional business requirements, and sample data. The case provides sufficient information to design and develop a moderately complex database to assist Home Theater Video in solving their…

The Cocoa Shop: A Database Management Case

ERIC Educational Resources Information Center

Pratt, Renée M. E.; Smatt, Cindi T.

2015-01-01

This is an example of a real-world applicable case study, which includes background information on a small local business (i.e., TCS), description of functional business requirements, and sample data. Students are asked to design and develop a database to improve the management of the company's customers, products, and purchases by emphasizing…

Sentence-Based Metadata: An Approach and Tool for Viewing Database Designs.

ERIC Educational Resources Information Center

Boyle, John M.; Gunge, Jakob; Bryden, John; Librowski, Kaz; Hanna, Hsin-Yi

2002-01-01

Describes MARS (Museum Archive Retrieval System), a research tool which enables organizations to exchange digital images and documents by means of a common thesaurus structure, and merge the descriptive data and metadata of their collections. Highlights include theoretical basis; searching the MARS database; and examples in European museums.…

The Clinical Practice Library of Medicine (CPLM): An on-line biomedical computer library. System documentation

NASA Technical Reports Server (NTRS)

Grams, R. R.

1982-01-01

A system designed to access a large range of available medical textbook information in an online interactive fashion is described. A high level query type database manager, INQUIRE, is used. Operating instructions, system flow diagrams, database descriptions, text generation, and error messages are discussed. User information is provided.

Complex Adaptive Systems Based Data Integration: Theory and Applications

ERIC Educational Resources Information Center

Rohn, Eliahu

2008-01-01

Data Definition Languages (DDLs) have been created and used to represent data in programming languages and in database dictionaries. This representation includes descriptions in the form of data fields and relations in the form of a hierarchy, with the common exception of relational databases where relations are flat. Network computing created an…

Contributions of TetrUSS to Project Orion

NASA Technical Reports Server (NTRS)

Mcmillin, Susan N.; Frink, Neal T.; Kerimo, Johannes; Ding, Djiang; Nayani, Sudheer; Parlette, Edward B.

2011-01-01

The NASA Constellation program has relied heavily on Computational Fluid Dynamics simulations for generating aerodynamic databases and design loads. The Orion Project focuses on the Orion Crew Module and the Orion Launch Abort Vehicle. NASA TetrUSS codes (GridTool/VGRID/USM3D) have been applied in a supporting role to the Crew Exploration Vehicle Aerosciences Project for investigating various aerodynamic sensitivities and supplementing the aerodynamic database. This paper provides an overview of the contributions from the TetrUSS team to the Project Orion Crew Module and Launch Abort Vehicle aerodynamics, along with selected examples to highlight the challenges encountered along the way. A brief description of geometries and tasks will be discussed followed by a description of the flow solution process that produced production level computational solutions. Four tasks conducted by the USM3D team will be discussed to show how USM3D provided aerodynamic data for inclusion in the Orion aero-database, contributed data for the build-up of aerodynamic uncertainties for the aero-database, and provided insight into the flow features about the Crew Module and the Launch Abort Vehicle.

Existing and Emerging Technologies in Education: A Descriptive Overview. CREATE Monograph Series.

ERIC Educational Resources Information Center

Bakke, Thomas W.

Second in a series of six monographs on the use of new technologies in the instruction of learning disabled students, the paper offers a descriptive overview of new technologies. Topics addressed include the following: (1) techniques for sharing computer resources (including aspects of networking, sharing information through databases, and the use…

An Electronic Finding Aid Using Extensible Markup Language (XML) and Encoded Archival Description (EAD).

ERIC Educational Resources Information Center

Chang, May

2000-01-01

Describes the development of electronic finding aids for archives at the University of Illinois, Urbana-Champaign that used XML (extensible markup language) and EAD (encoded archival description) to enable more flexible information management and retrieval than using MARC or a relational database management system. EAD template is appended.…

Construction and validation of a population-based bone densitometry database.

PubMed

Leslie, William D; Caetano, Patricia A; Macwilliam, Leonard R; Finlayson, Gregory S

2005-01-01

Utilization of dual-energy X-ray absorptiometry (DXA) for the initial diagnostic assessment of osteoporosis and in monitoring treatment has risen dramatically in recent years. Population-based studies of the impact of DXA and osteoporosis remain challenging because of incomplete and fragmented test data that exist in most regions. Our aim was to create and assess completeness of a database of all clinical DXA services and test results for the province of Manitoba, Canada and to present descriptive data resulting from testing. A regionally based bone density program for the province of Manitoba, Canada was established in 1997. Subsequent DXA services were prospectively captured in a program database. This database was retrospectively populated with earlier DXA results dating back to 1990 (the year that the first DXA scanner was installed) by integrating multiple data sources. A random chart audit was performed to assess completeness and accuracy of this dataset. For comparison, testing rates determined from the DXA database were compared with physician administrative claims data. There was a high level of completeness of this database (>99%) and accurate personal identifier information sufficient for linkage with other health care administrative data (>99%). This contrasted with physician billing data that were found to be markedly incomplete. Descriptive data provide a profile of individuals receiving DXA and their test results. In conclusion, the Manitoba bone density database has great potential as a resource for clinical and health policy research because it is population based with a high level of completeness and accuracy.

A Thermodynamic Theory Of Solid Viscoelasticity. Part 1: Linear Viscoelasticity.

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Leonov, Arkady I.

2002-01-01

The present series of three consecutive papers develops a general theory for linear and finite solid viscoelasticity. Because the most important object for nonlinear studies are rubber-like materials, the general approach is specified in a form convenient for solving problems important for many industries that involve rubber-like materials. General linear and nonlinear theories for non-isothermal deformations of viscoelastic solids are developed based on the quasi-linear approach of non-equilibrium thermodynamics. In this, the first paper of the series, we analyze non-isothermal linear viscoelasticity, which is applicable in a range of small strains not only to all synthetic polymers and bio-polymers but also to some non-polymeric materials. Although the linear case seems to be well developed, there still are some reasons to implement a thermodynamic derivation of constitutive equations for solid-like, non-isothermal, linear viscoelasticity. The most important is the thermodynamic modeling of thermo-rheological complexity , i.e. different temperature dependences of relaxation parameters in various parts of relaxation spectrum. A special structure of interaction matrices is established for different physical mechanisms contributed to the normal relaxation modes. This structure seems to be in accord with observations, and creates a simple mathematical framework for both continuum and molecular theories of the thermo-rheological complex relaxation phenomena. Finally, a unified approach is briefly discussed that, in principle, allows combining both the long time (discrete) and short time (continuous) descriptions of relaxation behaviors for polymers in the rubbery and glassy regions.

Low temperature heat capacities and thermodynamic functions described by Debye-Einstein integrals.

PubMed

Gamsjäger, Ernst; Wiessner, Manfred

2018-01-01

Thermodynamic data of various crystalline solids are assessed from low temperature heat capacity measurements, i.e., from almost absolute zero to 300 K by means of semi-empirical models. Previous studies frequently present fit functions with a large amount of coefficients resulting in almost perfect agreement with experimental data. It is, however, pointed out in this work that special care is required to avoid overfitting. Apart from anomalies like phase transformations, it is likely that data from calorimetric measurements can be fitted by a relatively simple Debye-Einstein integral with sufficient precision. Thereby, reliable values for the heat capacities, standard enthalpies, and standard entropies at T  = 298.15 K are obtained. Standard thermodynamic functions of various compounds strongly differing in the number of atoms in the formula unit can be derived from this fitting procedure and are compared to the results of previous fitting procedures. The residuals are of course larger when the Debye-Einstein integral is applied instead of using a high number of fit coefficients or connected splines, but the semi-empiric fit coefficients keep their meaning with respect to physics. It is suggested to use the Debye-Einstein integral fit as a standard method to describe heat capacities in the range between 0 and 300 K so that the derived thermodynamic functions are obtained on the same theory-related semi-empiric basis. Additional fitting is recommended when a precise description for data at ultra-low temperatures (0-20 K) is requested.

Protein Bioinformatics Databases and Resources

PubMed Central

Chen, Chuming; Huang, Hongzhan; Wu, Cathy H.

2017-01-01

Many publicly available data repositories and resources have been developed to support protein related information management, data-driven hypothesis generation and biological knowledge discovery. To help researchers quickly find the appropriate protein related informatics resources, we present a comprehensive review (with categorization and description) of major protein bioinformatics databases in this chapter. We also discuss the challenges and opportunities for developing next-generation protein bioinformatics databases and resources to support data integration and data analytics in the Big Data era. PMID:28150231

Growth of wormlike micelles in nonionic surfactant solutions: Quantitative theory vs. experiment.

PubMed

Danov, Krassimir D; Kralchevsky, Peter A; Stoyanov, Simeon D; Cook, Joanne L; Stott, Ian P; Pelan, Eddie G

2018-06-01

Despite the considerable advances of molecular-thermodynamic theory of micelle growth, agreement between theory and experiment has been achieved only in isolated cases. A general theory that can provide self-consistent quantitative description of the growth of wormlike micelles in mixed surfactant solutions, including the experimentally observed high peaks in viscosity and aggregation number, is still missing. As a step toward the creation of such theory, here we consider the simplest system - nonionic wormlike surfactant micelles from polyoxyethylene alkyl ethers, C i E j . Our goal is to construct a molecular-thermodynamic model that is in agreement with the available experimental data. For this goal, we systematized data for the micelle mean mass aggregation number, from which the micelle growth parameter was determined at various temperatures. None of the available models can give a quantitative description of these data. We constructed a new model, which is based on theoretical expressions for the interfacial-tension, headgroup-steric and chain-conformation components of micelle free energy, along with appropriate expressions for the parameters of the model, including their temperature and curvature dependencies. Special attention was paid to the surfactant chain-conformation free energy, for which a new more general formula was derived. As a result, relatively simple theoretical expressions are obtained. All parameters that enter these expressions are known, which facilitates the theoretical modeling of micelle growth for various nonionic surfactants in excellent agreement with the experiment. The constructed model can serve as a basis that can be further upgraded to obtain quantitative description of micelle growth in more complicated systems, including binary and ternary mixtures of nonionic, ionic and zwitterionic surfactants, which determines the viscosity and stability of various formulations in personal-care and house-hold detergency. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Supersonic beams at high particle densities: model description beyond the ideal gas approximation.

PubMed

Christen, Wolfgang; Rademann, Klaus; Even, Uzi

2010-10-28

Supersonic molecular beams constitute a very powerful technique in modern chemical physics. They offer several unique features such as a directed, collision-free flow of particles, very high luminosity, and an unsurpassed strong adiabatic cooling during the jet expansion. While it is generally recognized that their maximum flow velocity depends on the molecular weight and the temperature of the working fluid in the stagnation reservoir, not a lot is known on the effects of elevated particle densities. Frequently, the characteristics of supersonic beams are treated in diverse approximations of an ideal gas expansion. In these simplified model descriptions, the real gas character of fluid systems is ignored, although particle associations are responsible for fundamental processes such as the formation of clusters, both in the reservoir at increased densities and during the jet expansion. In this contribution, the various assumptions of ideal gas treatments of supersonic beams and their shortcomings are reviewed. It is shown in detail that a straightforward thermodynamic approach considering the initial and final enthalpy is capable of characterizing the terminal mean beam velocity, even at the liquid-vapor phase boundary and the critical point. Fluid properties are obtained using the most accurate equations of state available at present. This procedure provides the opportunity to naturally include the dramatic effects of nonideal gas behavior for a large variety of fluid systems. Besides the prediction of the terminal flow velocity, thermodynamic models of isentropic jet expansions permit an estimate of the upper limit of the beam temperature and the amount of condensation in the beam. These descriptions can even be extended to include spinodal decomposition processes, thus providing a generally applicable tool for investigating the two-phase region of high supersaturations not easily accessible otherwise.

Forces on wheels and fuel consumption in cars

NASA Astrophysics Data System (ADS)

Güémez, J.; Fiolhais, M.

2013-07-01

Motivated by real classroom discussions, we analyze the forces acting on moving vehicles, specifically friction on their wheels. In typical front-wheel-drive cars when the car accelerates these forces are in the forward direction in the front wheels, but they are in the opposite direction in the rear wheels. The situation may be intriguing for students, but it may also be helpful and stimulating to clarify the role of friction forces on rolling objects. In this paper we also study the thermodynamical aspects of an accelerating car, relating the distance traveled to the amount of fuel consumed. The fuel consumption is explicitly shown to be Galilean invariant and we identify the Gibbs free energy as the relevant quantity that enters into the thermodynamical description of the accelerating car. The more realistic case of the car's motion with the dragging forces taken into account is also discussed.

Temperature anomalies of shock and isentropic waves of quark-hadron phase transition

NASA Astrophysics Data System (ADS)

Konyukhov, A. V.; Iosilevskiy, I. L.; Levashov, P. R.; Likhachev, A. P.

2018-01-01

In this work, we consider a phenomenological equation of state, which combinesstatistical description for hadron gas and a bag-model-based approach for the quark-gluon plasma. The equation of state is based on the excluded volume method in its thermodynamically consistent variant from Satarov et al [2009 Phys. At. Nucl. 72 1390]. The characteristic shape of the Taub adiabats and isentropes in the phase diagram is affected by the anomalous pressure-temperature dependence along the curve of phase equilibrium. The adiabats have kink points at the boundary of the two-phase region, inside which the temperature decreases with compression. Thermodynamic properties of matter observed in the quark-hadron phase transition region lead to hydrodynamic anomalies (in particular, to the appearance of composite compression and rarefaction waves). On the basis of relativistic hydrodynamics equations we investigate and discuss the structure and anomalous temperature behavior in these waves.

Properties of magnetized Coulomb crystals of ions with polarizable electron background

NASA Astrophysics Data System (ADS)

Kozhberov, A. A.

2018-06-01

We have studied phonon and thermodynamic properties of a body-centered cubic (bcc) Coulomb crystal of ions with weakly polarized electron background in a uniform magnetic field B. At B = 0, the difference between phonon moments calculated using the Thomas-Fermi (TF) and random phase approximations is always less than 1% and for description of phonon properties of a crystal, TF formalism was used. This formalism was successfully applied to investigate thermodynamic properties of magnetized Coulomb crystals. It was shown that the influence of the polarization of the electron background is significant only at κ TF a > 0.1 and T ≪ T p ( 1 + h2 ) - 1 / 2 , where κTF is the Thomas-Fermi wavenumber, a is the ion sphere radius, T p ≡ ℏ ω p is the ion plasma temperature, h ≡ ω B / ω p , ωB is the ion cyclotron frequency, and ωp is the ion plasma frequency.

Landauer-Büttiker Approach to Strongly Coupled Quantum Thermodynamics: Inside-Outside Duality of Entropy Evolution

NASA Astrophysics Data System (ADS)

Bruch, Anton; Lewenkopf, Caio; von Oppen, Felix

2018-03-01

We develop a Landauer-Büttiker theory of entropy evolution in time-dependent, strongly coupled electron systems. The formalism naturally avoids the problem of the system-bath distinction by defining the entropy current in the attached leads. This current can then be used to infer changes of the entropy of the system which we refer to as the inside-outside duality. We carry out this program in an adiabatic expansion up to first order beyond the quasistatic limit. When combined with particle and energy currents, as well as the work required to change an external potential, our formalism provides a full thermodynamic description, applicable to arbitrary noninteracting electron systems in contact with reservoirs. This provides a clear understanding of the relation between heat and entropy currents generated by time-dependent potentials and their connection to the occurring dissipation.

Free-energy landscape of a hyperstable RNA tetraloop.

PubMed

Miner, Jacob C; Chen, Alan A; García, Angel E

2016-06-14

We report the characterization of the energy landscape and the folding/unfolding thermodynamics of a hyperstable RNA tetraloop obtained through high-performance molecular dynamics simulations at microsecond timescales. Sampling of the configurational landscape is conducted using temperature replica exchange molecular dynamics over three isochores at high, ambient, and negative pressures to determine the thermodynamic stability and the free-energy landscape of the tetraloop. The simulations reveal reversible folding/unfolding transitions of the tetraloop into the canonical A-RNA conformation and the presence of two alternative configurations, including a left-handed Z-RNA conformation and a compact purine Triplet. Increasing hydrostatic pressure shows a stabilizing effect on the A-RNA conformation and a destabilization of the left-handed Z-RNA. Our results provide a comprehensive description of the folded free-energy landscape of a hyperstable RNA tetraloop and highlight the significant advances of all-atom molecular dynamics in describing the unbiased folding of a simple RNA secondary structure motif.

A Thermodynamic Description of the Adsorption of Simple Water-Soluble Peptoids to Silica.

PubMed

Calkins, Anna L; Yin, Jennifer; Rangel, Jacenda L; Landry, Madeleine R; Fuller, Amelia A; Stokes, Grace Y

2016-11-08

The first report of a water-soluble peptoid adsorbed to silica monitored by second harmonic generation (SHG) at the liquid/solid interface is presented here. The molecular insights gained from these studies will inform the design and preparation of novel peptoid coatings. Simple 6- and 15-residue peptoids were dissolved in phosphate buffered saline and adsorbed to bare silica surfaces. Equilibrium binding constants and relative surface concentrations of adsorbed peptoids were determined from fits to the Langmuir model. Complementary fluorescence spectroscopy studies were used to quantify the maximum surface excess. Binding constants, determined here by SHG, were comparable to those previously reported for cationic proteins and small molecules. Enthalpies and free energies of adsorption were determined to elucidate thermodynamic driving forces. Circular dichroism spectra confirm that minimal conformational changes occur when peptoids are adsorbed to silica while pH studies indicate that electrostatic interactions impact adsorption.

Thermodynamic description of non-Markovian information flux of nonequilibrium open quantum systems

NASA Astrophysics Data System (ADS)

Chen, Hong-Bin; Chen, Guang-Yin; Chen, Yueh-Nan

2017-12-01

One of the fundamental issues in the field of open quantum systems is the classification and quantification of non-Markovianity. In the contest of quantity-based measures of non-Markovianity, the intuition of non-Markovianity in terms of information backflow is widely discussed. However, it is not easy to characterize the information flux for a given system state and show its connection to non-Markovianity. Here, by using the concepts from thermodynamics and information theory, we discuss a potential definition of information flux of an open quantum system, valid for static environments. We present a simple protocol to show how a system attempts to share information with its environment and how it builds up system-environment correlations. We also show that the information returned from the correlations characterizes the non-Markovianity and a hierarchy of indivisibility of the system dynamics.

Mapping transiently formed and sparsely populated conformations on a complex energy landscape.

PubMed

Wang, Yong; Papaleo, Elena; Lindorff-Larsen, Kresten

2016-08-23

Determining the structures, kinetics, thermodynamics and mechanisms that underlie conformational exchange processes in proteins remains extremely difficult. Only in favourable cases is it possible to provide atomic-level descriptions of sparsely populated and transiently formed alternative conformations. Here we benchmark the ability of enhanced-sampling molecular dynamics simulations to determine the free energy landscape of the L99A cavity mutant of T4 lysozyme. We find that the simulations capture key properties previously measured by NMR relaxation dispersion methods including the structure of a minor conformation, the kinetics and thermodynamics of conformational exchange, and the effect of mutations. We discover a new tunnel that involves the transient exposure towards the solvent of an internal cavity, and show it to be relevant for ligand escape. Together, our results provide a comprehensive view of the structural landscape of a protein, and point forward to studies of conformational exchange in systems that are less characterized experimentally.

Thermodynamic properties of small aggregates of rare-gas atoms

NASA Technical Reports Server (NTRS)

Etters, R. D.; Kaelberer, J.

1975-01-01

The present work reports on the equilibrium thermodynamic properties of small clusters of xenon, krypton, and argon atoms, determined from a biased random-walk Monte Carlo procedure. Cluster sizes ranged from 3 to 13 atoms. Each cluster was found to have an abrupt liquid-gas phase transition at a temperature much less than for the bulk material. An abrupt solid-liquid transition is observed for thirteen- and eleven-particle clusters. For cluster sizes smaller than 11, a gradual transition from solid to liquid occurred over a fairly broad range of temperatures. Distribution of number of bond lengths as a function of bond length was calculated for several systems at various temperatures. The effects of box boundary conditions are discussed. Results show the importance of a correct description of boundary conditions. A surprising result is the slow rate at which system properties approach bulk behavior as cluster size is increased.

Development of Parametric Mass and Volume Models for an Aerospace SOFC/Gas Turbine Hybrid System

NASA Technical Reports Server (NTRS)

Tornabene, Robert; Wang, Xiao-yen; Steffen, Christopher J., Jr.; Freeh, Joshua E.

2005-01-01

In aerospace power systems, mass and volume are key considerations to produce a viable design. The utilization of fuel cells is being studied for a commercial aircraft electrical power unit. Based on preliminary analyses, a SOFC/gas turbine system may be a potential solution. This paper describes the parametric mass and volume models that are used to assess an aerospace hybrid system design. The design tool utilizes input from the thermodynamic system model and produces component sizing, performance, and mass estimates. The software is designed such that the thermodynamic model is linked to the mass and volume model to provide immediate feedback during the design process. It allows for automating an optimization process that accounts for mass and volume in its figure of merit. Each component in the system is modeled with a combination of theoretical and empirical approaches. A description of the assumptions and design analyses is presented.

Localized states in the conserved Swift-Hohenberg equation with cubic nonlinearity

NASA Astrophysics Data System (ADS)

Thiele, Uwe; Archer, Andrew J.; Robbins, Mark J.; Gomez, Hector; Knobloch, Edgar

2013-04-01

The conserved Swift-Hohenberg equation with cubic nonlinearity provides the simplest microscopic description of the thermodynamic transition from a fluid state to a crystalline state. The resulting phase field crystal model describes a variety of spatially localized structures, in addition to different spatially extended periodic structures. The location of these structures in the temperature versus mean order parameter plane is determined using a combination of numerical continuation in one dimension and direct numerical simulation in two and three dimensions. Localized states are found in the region of thermodynamic coexistence between the homogeneous and structured phases, and may lie outside of the binodal for these states. The results are related to the phenomenon of slanted snaking but take the form of standard homoclinic snaking when the mean order parameter is plotted as a function of the chemical potential, and are expected to carry over to related models with a conserved order parameter.

Equilibrium studies of oxalate and aluminum containing solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hay, M. S.; King, W. D.; Peters, T. B.

2015-11-01

The Savannah River National Laboratory (SRNL) was tasked to develop data on the solubility and conditions leading to precipitation of sodium oxalate, sodium nitrate, Bayerite (a polymorph of gibbsite, Al(OH) 3), and sodium aluminosilicate solids recently found in the Modular Caustic Side Solvent Extraction Unit (MCU). The data generated will be used to improve the OLI Systems thermodynamic database for these compounds allowing better prediction of solids formation by the modeling software in the future.

Optimization of the thermodynamic properties and phase diagrams of P2O5-containing systems

NASA Astrophysics Data System (ADS)

Hudon, Pierre; Jung, In-Ho

2014-05-01

P2O5 is an important oxide component in the late stage products of numerous igneous rocks such as granites and pegmatites. Typically, P2O5 combines with CaO and crystallizes in the form of apatite, while in volatile-free conditions, Ca-whitlockite is formed. In spite of their interest, the thermodynamic properties and phase diagrams of P2O5-containg systems are not well known yet. In the case of the pure P2O5 for example, no experimental thermodynamic data are available for the liquid and the O and O' solid phases. As a result, we re-evaluated all the thermodynamic and phase diagram data of the P2O5 unary system [1]. Optimization of the thermodynamic properties and phase diagrams of the binary P2O5 systems was then performed including the Li2O-, Na2O-, MgO-, CaO-, BaO-, MnO-, FeO-, Fe2O3-, ZnO-, Al2O3-, and SiO2-P2O5 [2] systems. All available thermodynamic and phase equilibrium data were simultaneously reproduced in order to obtain a set of model equations for the Gibbs energies of all phases as functions of temperature and composition. In particular, the Gibbs energy of the liquid solution was described using the Modified Quasichemical Model [3-5] implemented in the FactSage software [6]. Thermodynamic modeling of the Li2O-Na2O-K2O-MgO-CaO-FeO-Fe2O3-Al2O3-SiO2 system, which include many granite-forming minerals such as nepheline, leucite, pyroxene, melilite, feldspar and spinel is currently in progress. [1] Jung, I.-H., Hudon, P. (2012) Thermodynamic assessment of P2O5. J. Am. Ceram. Soc., 95 (11), 3665-3672. [2] Rahman, M., Hudon, P. and Jung, I.-H. (2013) A coupled experimental study and thermodynamic modeling of the SiO2-P2O5 system. Metall. Mater. Trans. B, 44 (4), 837-852. [3] Pelton, A.D. and Blander, M. (1984) Computer-assisted analysis of the thermodynamic properties and phase diagrams of slags. Proc. AIME Symp. Metall. Slags Fluxes, TMS-AIME, 281-294. [4] Pelton, A.D. and Blander, M. (1986) Thermodynamic analysis of ordered liquid solutions by a modified quasichemical approach application to silicate slags. Metall. Trans. B, 17, 805-815. [5] A.D. Pelton, S.A. Decterov, G. Eriksson, C. Robelin and Y. Dessureault (2000) The modified quasichemical model - I Binary solutions. Metall. Mater. Trans. B, 31, 651-660. [6] C.W. Bale, P. Chartrand, S.A. Decterov, G. Eriksson, K. Hack, R. Ben Mahfoud, J. Melançon, A.D. Pelton and S. Petersen. (2002) FactSage Thermochemical Software and Databases. Calphad, 26, 189-228.

Semantic Annotation of Complex Text Structures in Problem Reports

NASA Technical Reports Server (NTRS)

Malin, Jane T.; Throop, David R.; Fleming, Land D.

2011-01-01

Text analysis is important for effective information retrieval from databases where the critical information is embedded in text fields. Aerospace safety depends on effective retrieval of relevant and related problem reports for the purpose of trend analysis. The complex text syntax in problem descriptions has limited statistical text mining of problem reports. The presentation describes an intelligent tagging approach that applies syntactic and then semantic analysis to overcome this problem. The tags identify types of problems and equipment that are embedded in the text descriptions. The power of these tags is illustrated in a faceted searching and browsing interface for problem report trending that combines automatically generated tags with database code fields and temporal information.

Correcting ligands, metabolites, and pathways

PubMed Central

Ott, Martin A; Vriend, Gert

2006-01-01

Background A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g. drug design, ligand docking, metabolic network reconstruction, and systems biology. Most available databases, however, treat chemical structures more as illustrations than as a datafield in its own right. Lack of chemical accuracy impedes progress in the areas mentioned above. We present a database of metabolites called BioMeta that augments the existing pathway databases by explicitly assessing the validity, correctness, and completeness of chemical structure and reaction information. Description The main bulk of the data in BioMeta were obtained from the KEGG Ligand database. We developed a tool for chemical structure validation which assesses the chemical validity and stereochemical completeness of a molecule description. The validation tool was used to examine the compounds in BioMeta, showing that a relatively small number of compounds had an incorrect constitution (connectivity only, not considering stereochemistry) and that a considerable number (about one third) had incomplete or even incorrect stereochemistry. We made a large effort to correct the errors and to complete the structural descriptions. A total of 1468 structures were corrected and/or completed. We also established the reaction balance of the reactions in BioMeta and corrected 55% of the unbalanced (stoichiometrically incorrect) reactions in an automatic procedure. The BioMeta database was implemented in PostgreSQL and provided with a web-based interface. Conclusion We demonstrate that the validation of metabolite structures and reactions is a feasible and worthwhile undertaking, and that the validation results can be used to trigger corrections and improvements to BioMeta, our metabolite database. BioMeta provides some tools for rational drug design, reaction searches, and visualization. It is freely available at provided that the copyright notice of all original data is cited. The database will be useful for querying and browsing biochemical pathways, and to obtain reference information for identifying compounds. However, these applications require that the underlying data be correct, and that is the focus of BioMeta. PMID:17132165

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bower, J.C.; Burford, M.J.; Downing, T.R.

The Integrated Baseline System (IBS) is an emergency management planning and analysis tool that is being developed under the direction of the US Army Nuclear and Chemical Agency (USANCA). The IBS Data Management Guide provides the background, as well as the operations and procedures needed to generate and maintain a site-specific map database. Data and system managers use this guide to manage the data files and database that support the administrative, user-environment, database management, and operational capabilities of the IBS. This document provides a description of the data files and structures necessary for running the IBS software and using themore » site map database.« less

Directory of On-Line Networks, Databases and Bulletin Boards on Assistive Technology. Second Edition. RESNA Technical Assistance Project.

ERIC Educational Resources Information Center

RESNA: Association for the Advancement of Rehabilitation Technology, Washington, DC.

This resource directory provides a selective listing of electronic networks, online databases, and bulletin boards that highlight technology-related services and products. For each resource, the following information is provided: name, address, and telephone number; description; target audience; hardware/software needs to access the system;…