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Search Publications by: Vladimir Diky (Fed)

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Displaying 26 - 50 of 97

ThermoData Engine (TDE) Version 10.1 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

July 14, 2016
Author(s)
Vladimir Diky, Chris D. Muzny, Alexander Y. Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Yauheni Paulechka, Andrei F. Kazakov, Scott A. Townsend, Eric W. Lemmon, Michael D. Frenkel, Kenneth G. Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

ThermoData Engine (TDE) Version 10 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

December 31, 2015
Author(s)
Vladimir Diky, Chris Muzny, Alexander Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Eugene Paulechka, Andrei F. Kazakov, Scott Townsend, Eric Lemmon, Michael D. Frenkel, Kenneth Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

Representation and Validation of Liquid Densities for Pure Compounds and Mixtures

August 7, 2015
Author(s)
Vladimir Diky, John P. O'Connell, Jens Abildskov, Kenneth G. Kroenlein, Michael D. Frenkel
Reliable correlation and prediction of liquid densities are important for designing chemical processes at normal and elevated pressures. We have extended a corresponding states model from molecular theory to yield a robust method for quality testing of

ThermoData Engine (TDE) Version 9.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions); NIST Standard Reference Database 103b

December 31, 2014
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Kenneth Kroenlein, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Eric Lemmon, Jeongwon Kang
The ThermoData Engine is a software expert systems implementing the concept of dynamic data evaluation. This new release includes implementation of three important new features: (1)new parameters for the NIST "modified UNIFAC" method for predictions of

New Modified UNIFAC Parameters using Critically Evaluated Phase Equilibrium Data

December 30, 2014
Author(s)
Jeongwon Kang, Vladimir Diky, Michael D. Frenkel
New modified UNIFAC property prediction model parameters are reported for 89 main groups and 984 group-group interactions using critically evaluated phase equilibrium data including vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid

Algorithmic Framework for Quality Assessment of Phase Equilibrium Data

June 3, 2014
Author(s)
Vladimir Diky, Robert D. Chirico, Joe W. Magee, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Michael D. Frenkel, Jeongwon J. Kang
Data quality assessment procedures for various types of phase equilibrium data are reviewed and analyzed. Experimental data for vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), infinite dilution activity

ThermoData Engine (TDE) Version 8.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions); NIST Standard Reference Database 103b

December 31, 2013
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Kenneth Kroenlein, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Eric Lemmon
The ThermoData Engine is a software expert systems implementing the concept of dynamic data evaluation. This new release includes four important new features. (1) Implementation of the Peng-Robinson EOS for mixtures. (2) Evaluation of ideal-gas entropies

Ionic Liquids Database - ILThermo (v2.0)

December 16, 2013
Author(s)
Andrei F. Kazakov, Joe W. Magee, Robert D. Chirico, Vladimir Diky, Kenneth G. Kroenlein, Chris D. Muzny, Michael D. Frenkel
ILThermo is a web-based ionic liquids database available free to the public. It aims to provide users worldwide with up-to-date information on publications of experimental investigation on ionic liquids, including numerical values of chemical and physical

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 9. Extensible Thermodynamic Constraints for Pure Compounds and New Model Developments

November 18, 2013
Author(s)
Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Joe W. Magee, Ilmutdin M. Abdulagatov, Michael D. Frenkel
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

September 6, 2013
Author(s)
Robert D. Chirico, Michael D. Frenkel, Joe W. Magee, Vladimir Diky, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Ilmutdin M. Abdulagatov, William E. Acree, Jr., Joan F. Brennecke, Paul L. Brown, Peter T. Cummings, Theodoor W. de Loos, Daniel G. Friend, Anthony R. Goodwin, Lee D. Hansen, William M. Haynes, Nobuyoshi Koga, Andreas Mandelis, K N. Marsh, Paul M. Mathias, Clare McCabe, O'Connell J. P., Agilio Padua, Vicente Rives, Christoph Schick, Martin P. Trusler, Sergey Vyazovkin, Ron D. Weir, Jiangtao Wu
This article describes a 10-year cooperative effort between the U. S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermochemical properties to improve the quality of published reports of

New Group-Contribution Approach to Thermochemical Properties of Organic Compounds: Hydrocarbons and Oxygen-Containing Compounds

August 19, 2013
Author(s)
Michael D. Frenkel, Sergey P. Verevkin, V N. Emel'yanenko, Robert D. Chirico, Vladimir Diky, Chris D. Muzny
A new group-contribution approach involving systematic corrections for 1,4-non-bonded carbon-carbon and carbon-oxygen interactions has been proposed. Limits of the applicability of the method, associated with the highly branched structures, were

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

December 3, 2012
Author(s)
Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Joe W. Magee, Ilmutdin M. Abdulagatov, Carlos A. Diaz-Tovar, Jeong W. Kang, Rafiqul Gani, Michael D. Frenkel
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for

ThermoData Engine (TDE) Version 7.0 (Pure compounds, Binary Mixtures, Ternary Mixtures, Chemical Reactions) Standard Reference Database 103b

June 11, 2012
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth G. Kroenlein, Carlos A. Diaz-Tovar, Jeong W. Kang, Rafiqul Gani
The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical and thermochemical property data. This concept requires the development of large electronic databases capable of

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 7. Ternary Mixtures

January 27, 2012
Author(s)
Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeongwon J. Kang, Michael D. Frenkel
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for

NIST/TRC SOURCE Data Archival System: the Next-Generation Data Model for Storage of Thermophysical Properties

January 2, 2012
Author(s)
Andrei F. Kazakov, Chris D. Muzny, Kenneth G. Kroenlein, Vladimir Diky, Robert D. Chirico, Joe W. Magee, Ilmutdin M. Abdulagatov, Michael D. Frenkel
A new data model for storage of experimental thermophysical and thermochemical property data was developed and implemented for NIST/TRC SOURCE data archival system. Substantial improvements in data quality as well as system usability and extendability are

ThermoData Engine (TDE) Version 6.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions)

September 27, 2011
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Jeon-Hong Kang
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept. In the present release, properties for ternary mixtures are calculated through combination of critically evaluated results for the constituent

ThermoPlan: Experimental Planning and Coverage Evaluation Aid for Thermophysical Property Measurement NIST Standard Reference Database #167

September 26, 2011
Author(s)
Kenneth G. Kroenlein, Vladimir Diky, Chris D. Muzny, Robert D. Chirico, Joe W. Magee, Michael D. Frenkel
This web application provides free and open access for the broader research community to the experimental planning utilities that are incorporated into ThermoData Engine (TDE) [J. Chem. Inf. Model. 2011, 51, 181–194]. TDE provides recommendations for the

Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)

September 7, 2011
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Paul L. Brown, John H. Dymond, Robert N. Goldberg, Anthony R. Goodwin, Heiko Heerklotz, Erich Koenigsberger, John E. Ladbury, Kenneth N. Marsh, David P. Remeta, Stephen E. Stein, William A. Wakeham, Peter A. Williams
ThermoML is an XML-based approach for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation, complex equilibria, and

Thermodynamic properties of adamantane revisited

August 2, 2011
Author(s)
Vladimir Diky, Ala B. Bazyleva, Andrey V. Blokhin, Gennady J. Kabo, Mikhail B. Charapennikau, Vladimir N. Emel'yanenko, Sergey P. Verevkin
The heat capacity and parameters of the solid-to-solid phase transition of adamantane were measured in the temperature range (80 to 370) K using adiabatic calorimetry. The thermodynamic functions for the compound in the crystalline and liquid states were