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Search Publications by: Andrei F Kazakov (Fed)

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Displaying 1 - 25 of 164

Refrigerant Properties Development R&D: Final Report to U.S. Department of Energy on Interagency Agreements 892434-19-S-EE000031 and 892434-23-S-EE000120

March 31, 2025
Author(s)
Mark McLinden, Katrina Avery, Ala Bazyleva, Ian Bell, Tara Fortin, Marcia Huber, Andrei Kazakov, Eric Lemmon, Stephanie Outcalt, Richard Perkins, Elizabeth Rasmussen, Demian Riccardi, Aaron Rowane
The HVAC&R industry is facing the challenge of phasing down the use of the HFC (hydrofluoro-carbon) refrigerants. New energy-efficient refrigerants are required, and accurate property data for them are needed to design and operate new HVAC equipment using

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