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Search Publications by: Andrei F Kazakov ()

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Displaying 1 - 25 of 82

Composing Homologous Series on Demand

May 25, 2024
Author(s)
Vladimir Diky, Ala Bazyleva, Andrei F. Kazakov, Angela Li
Compound families or homologous series are frequently used for analysis and prediction of properties of chemical substances. A simple method is proposed for automated composing of such series.

Evaluation of Formation Enthalpies of C3 and C4 Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass-Spectroscopy, and High-Level Ab Initio Calculations

February 7, 2024
Author(s)
Eugene Paulechka, Andrei F. Kazakov
The enthalpies of formation of brominated C3–C4 hydrocarbons were critically evaluated using experimental data sources ranging from classical thermodynamics methods to modern high-precision mass spectrometry and reported in a time span of a century. The

Towards improved FAIRness of the ThermoML Archive

February 28, 2022
Author(s)
Demian Riccardi, Zachary Trautt, Ala Bazyleva, Eugene Paulechka, Vladimir Diky, Joe W. Magee, Andrei F. Kazakov, Scott Townsend, Chris Muzny
The ThermoML archive is a subset of Thermodynamics Research Center (TRC) data holdings corresponding to cooperation between NIST TRC and five journals: Journal of Chemical Engineering and Data (ISSN: 0021-9568), The Journal of Chemical Thermodynamics (ISSN

Ion transport across solid-state ion channels perturbed by directed strain

April 28, 2020
Author(s)
Alex Smolyanitsky, Alta Y. Fang, Andrei F. Kazakov, Eugene Paulechka
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS2. When the pore-containing membrane is subject to uniaxial tensile strains applied in

ENTHALPY OF FORMATION OF AQUEOUS HYDROFLUORIC ACID: REVISION NEEDED?

November 7, 2019
Author(s)
Yauheni Paulechka, Andrei F. Kazakov
Accurate enthalpies of formation of hydrofluoric acid in the gas and liquid states as well as in aqueous solutions are critical for reduction and interpretation of combustion calorimetry data for fluorinated compounds. Analysis of current recommendations

Options for Low-GWP Refrigerants

November 6, 2019
Author(s)
Mark O. McLinden, Andrei F. Kazakov, J S. Brown, Riccardo Brignoli, Ian H. Bell, Piotr A. Domanski
We summarize a systematic examination of possible low-GWP (global warming potential) replacements for the HFC (hydrofluorocarbon) refrigerants currently used in small air-conditioning systems. The methodology identified the optimal thermodynamic parameters

ThermoData Engine

June 21, 2018
Author(s)
Vladimir Diky, Chris D. Muzny, Kenneth G. Kroenlein, Eric W. Lemmon, Ian H. Bell, Andrei F. Kazakov, Yauheni Paulechka

Review of Refrigerants Evolution

June 20, 2018
Author(s)
Piotr A. Domanski, Mark O. McLinden, Andrei F. Kazakov, J S. Brown, Riccardo Brignoli, Jaehyeok Heo, Janusz Wojtusiak
The presentation discusses the application of refrigerants from the beginnings of ‘artificial cold’ in the era of industrial revolution to the currently used fluids, and the refrigerant options in response to environmental concerns. The outlook for new

Low-GWP Refrigerants; Options and Issues

April 11, 2018
Author(s)
Piotr A. Domanski, Riccardo Brignoli, J S. Brown, Andrei F. Kazakov, Mark O. McLinden
This research explored the possibilities for refrigerants having low global warming potential (GWP) with a particular focus on high-pressure applications. The search for suitable refrigerants relied on screening of a comprehensive database using filters of

LOW-GWP REFRIGERANTS FOR MEDIUM AND HIGH-PRESSURE APPLICATIONS

September 19, 2017
Author(s)
Piotr A. Domanski, Riccardo Brignoli, S J. Brown, Andrei F. Kazakov, Mark O. McLinden
The merits of an alternative refrigerant are established based on many attributes including environmental acceptance, chemical stability in the refrigeration system, low toxicity, flammability, efficiency and volumetric capacity. In an earlier work, these

ThermoData Engine (TDE) Version 10.2 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

August 31, 2017
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

Critical Evaluation of Thermodynamic Properties for Halobenzoic Acids Through Consistency Analyses for Results from Experiment and Computational Chemistry

June 14, 2017
Author(s)
Robert D. Chirico, Andrei F. Kazakov, Ala Bazyleva, Vladimir Diky, Kenneth Kroenlein, Vladimir N. Emel'yanenko, Sergey P. Verevkin
Thermodynamic properties of the twelve monohalobenzoic acids are critically evaluated through application of computational chemistry methods for the ideal-gas phase and thermodynamic consistency assessment of properties determined experimentally and

Thermodynamics of antiviral and antiparkinsonian drug amantadine hydrochloride: condensed state properties and decomposition

May 1, 2017
Author(s)
Ala Bazyleva, Andrey V. Blokhin, Dzmitry H. Zaitsau, Gennady J. Kabo, Yauheni Paulechka, Andrei F. Kazakov, John M. Shaw
Heat capacities of antiviral and antiparkinsonian drug amantadine hydrochloride in the crystalline state were measured by adiabatic and differential scanning calorimetry in the temperature range from (5 to 470) K. Two unresolved low-enthalpy solid-to-solid

LOW-GWP REFRIGERANTS: PERFORMANCE ASSESSMENT AND SELECTION TRADEOFFS

April 23, 2017
Author(s)
Piotr A. Domanski, Riccardo Brignoli, J S. Brown, Andrei F. Kazakov, Mark O. McLinden
The merits of an alternative refrigerant are established based on many attributes including environmental acceptance, chemical stability in the refrigeration system, low toxicity, flammability, efficiency and volumetric capacity. In an earlier work, these