Search Results - "Kazakov, Andrei"

Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C‑, H‑, O‑, and N‑Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data by Paulechka, Eugene, Kazakov, Andrei

“…An accurate and cost-efficient methodology for the estimation of the enthalpies of formation for closed-shell compounds composed of C, H, O, and N atoms is…”
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Limited options for low-global-warming-potential refrigerants by McLinden, Mark O., Brown, J. Steven, Brignoli, Riccardo, Kazakov, Andrei F., Domanski, Piotr A.

“…Hydrofluorocarbons, currently used as refrigerants in air-conditioning systems, are potent greenhouse gases, and their contribution to climate change is…”
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A thermodynamic analysis of refrigerants: Possibilities and tradeoffs for Low-GWP refrigerants by McLinden, Mark O., Kazakov, Andrei F., Steven Brown, J., Domanski, Piotr A.

“…We explore the possibilities for refrigerants having low global warming potential (GWP). A set of about 1200 candidate fluids is identified from more than…”
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Thermal decomposition reaction and a comprehensive kinetic model of dimethyl ether by Zhao, Zhenwei, Chaos, Marcos, Kazakov, Andrei, Dryer, Frederick L.

“…The unimolecular decomposition reaction of dimethyl ether (DME) was studied theoretically using RRKM/master equation calculations. The calculated decomposition…”
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Computational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics by Kazakov, Andrei, McLinden, Mark O, Frenkel, Michael

“…We present a systematic search for new classes of refrigerants that would possess low values of global warming potential (GWP), along with low- to moderate…”
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Correlation for the Viscosity of Normal Hydrogen Obtained from Symbolic Regression by Muzny, Chris D, Huber, Marcia L, Kazakov, Andrei F

“…We report the results of a symbolic-regression methodology to obtain both the functional form and the coefficients for a wide-ranging correlation for the…”
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Towards improved FAIRness of the ThermoML Archive by Riccardi, Demian, Trautt, Zachary, Bazyleva, Ala, Paulechka, Eugene, Diky, Vladimir, Magee, Joseph W., Kazakov, Andrei F., Townsend, Scott A., Muzny, Chris D.

“…The ThermoML Archive is a subset of Thermodynamics Research Center (TRC) data holdings corresponding to cooperation between NIST TRC and five journals: Journal…”
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Thermodynamic properties of 2–methylindole: Experimental and computational results for gas-phase entropy and enthalpy of formation by Chirico, Robert D., Paulechka, Eugene, Bazyleva, Ala, Kazakov, Andrei F.

“…•Heat capacities were measured for the temperatures < (T/K) < 700 for 2-methylindole.•The enthalpy of formation of 2-methylindole was determined…”
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Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results by Chirico, Robert D., Kazakov, Andrei F.

“…•Heat capacities were measured for pyrrole and three methylpyrroles.•Densities were measured from 323K to ∼475K for all compounds.•The critical temperature was…”
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An updated comprehensive kinetic model of hydrogen combustion by Li, Juan, Zhao, Zhenwei, Kazakov, Andrei, Dryer, Frederick L.

“…A comprehensively tested H2/O2 chemical kinetic mechanism based on the work of Mueller et al. 1 and recently published kinetic and thermodynamic information is…”
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Quality Assessment Algorithm for Vapor−Liquid Equilibrium Data by Kang, Jeong Won, Diky, Vladimir, Chirico, Robert D, Magee, Joseph W, Muzny, Chris D, Abdulagatov, Ilmutdin, Kazakov, Andrei F, Frenkel, Michael

“…A quality assessment algorithm for vapor−liquid equilibrium (VLE) data has been developed. The proposed algorithm combines four widely used tests of VLE…”
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Thermodynamic properties of 1-naphthol: Mutual validation of experimental and computational results by Chirico, Robert D., Steele, William V., Kazakov, Andrei F.

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Algorithmic Framework for Quality Assessment of Phase Equilibrium Data by Kang, Jeong Won, Diky, Vladimir, Chirico, Robert D, Magee, Joseph W, Muzny, Chris D, Kazakov, Andrei F, Kroenlein, Kenneth, Frenkel, Michael

“…Data quality assessment procedures for various types of phase equilibrium data are reviewed and analyzed. Experimental data for vapor–liquid equilibrium (VLE),…”
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ILThermo:  A Free-Access Web Database for Thermodynamic Properties of Ionic Liquids by Dong, Qian, Muzny, Chris D, Kazakov, Andrei, Diky, Vladimir, Magee, Joseph W, Widegren, Jason A, Chirico, Robert D, Marsh, Kenneth N, Frenkel, Michael

“…The development, scope, and functionality of the Web-based ionic liquids database, ILThermo, are described. The database is available free to the public and…”
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Thermodynamic properties of indan: Experimental and computational results by Chirico, Robert D., Steele, William V., Kazakov, Andrei F.

“…•Heat capacities were measured for the temperature range (5 to 445)K.•Vapor pressures were measured for the temperature range (338 to 495)K.•Densities at…”
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Thermodynamic properties of xanthone: Heat capacities, phase-transition properties, and thermodynamic-consistency analyses using computational results by Chirico, Robert D., Kazakov, Andrei F.

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Low-GWP refrigerants for medium and high-pressure applications by Domanski, Piotr A., Brignoli, Riccardo, Brown, J. Steven, Kazakov, Andrei F., McLinden, Mark O.

“…•An extensive database search revealed a small number of low-GWP refrigerants.•Single-component low-GWP options for replacing R-410A and R-404A are very…”
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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 9. Extensible Thermodynamic Constraints for Pure Compounds and New Model Developments by Diky, Vladimir, Chirico, Robert D, Muzny, Chris D, Kazakov, Andrei F, Kroenlein, Kenneth, Magee, Joseph W, Abdulagatov, Ilmutdin, Frenkel, Michael

“…ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present…”
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Thermodynamic properties of 1-phenylnaphthalene and 2-phenylnaphthalene by Chirico, Robert D., Steele, William V., Kazakov, Andrei F.

“…•Heat capacities, vapor pressures, enthalpies of combustion, and densities were measured for 1-phenylnaphthalene (1-PhN).•Heat capacities and vapor pressures…”
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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design by Diky, Vladimir, Chirico, Robert D, Muzny, Chris D, Kazakov, Andrei F, Kroenlein, Kenneth, Magee, Joseph W, Abdulagatov, Ilmutdin, Kang, Jeong Won, Gani, Rafiqul, Frenkel, Michael

“…ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper…”
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