Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b01069 ◽

2018 ◽

Vol 63 (2) ◽

pp. 470-481 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Transport Properties ◽

Virial Coefficient ◽

Energy Surface ◽

State Of The Art ◽

Second Virial Coefficient ◽

Intermolecular Potential ◽

Gas Transport Properties

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Cross second virial coefficients and dilute gas transport properties of the systems (CH4 + C2H6) and (N2 + C2H6) from accurate intermolecular potential energy surfaces

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2019.03.002 ◽

2019 ◽

Vol 134 ◽

pp. 175-186 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO2 + C2H6) and (H2S + C2H6) from Accurate Intermolecular Potential Energy Surfaces

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.9b00212 ◽

2019 ◽

Vol 65 (3) ◽

pp. 968-979 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Journal of Chemical Theory and Computation ◽

10.1021/ct400863t ◽

2013 ◽

Vol 9 (12) ◽

pp. 5395-5403 ◽

Author(s):

Volodymyr Babin ◽

Claude Leforestier ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Ab initio potential energy surface, infrared spectrum, and second virial coefficient of the He–CO complex

The Journal of Chemical Physics ◽

10.1063/1.469644 ◽

1995 ◽

Vol 103 (1) ◽

pp. 321-332 ◽

Author(s):

Robert Moszynski ◽

Tatiana Korona ◽

Paul E. S. Wormer ◽

Ad van der Avoird

Keyword(s):

Infrared Spectrum ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Cross second virial coefficient and dilute gas transport properties of the (H2O + CO2) system from first-principles calculations

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.11.033 ◽

2019 ◽

Vol 485 ◽

pp. 251-263 ◽

Author(s):

Robert Hellmann

Keyword(s):

Transport Properties ◽

First Principles ◽

Virial Coefficient ◽

Gas Transport ◽

Second Virial Coefficient ◽

First Principles Calculations ◽

Gas Transport Properties

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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4+ C3H8) and (CO2+ C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00886 ◽

2017 ◽

Vol 63 (1) ◽

pp. 246-257 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Journal of Chemical Theory and Computation ◽

10.1021/ct5005802 ◽

2014 ◽

Vol 10 (8) ◽

pp. 3585-3585 ◽

Author(s):

Volodymyr Babin ◽

Claude Leforestier ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Journal of Chemical Theory and Computation ◽

10.1021/ct500284p ◽

2014 ◽

Vol 10 (5) ◽

pp. 2212-2212

Author(s):

Volodymyr Babin ◽

Claude Leforestier ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Corrigendum to ‘‘Cross second virial coefficient and dilute gas transport properties of the (H2O + CO2) system from first-principles calculations’’ [Fluid Phase Equilib. 485 (2019) 251–263]

Fluid Phase Equilibria ◽

10.1016/j.fluid.2020.112624 ◽

2020 ◽

Vol 518 ◽

pp. 112624 ◽

Author(s):

Robert Hellmann

Keyword(s):

Transport Properties ◽

First Principles ◽

Virial Coefficient ◽

Gas Transport ◽

Second Virial Coefficient ◽

Fluid Phase ◽

First Principles Calculations ◽

Gas Transport Properties

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Cross second virial coefficients and dilute gas transport properties of the (CH 4 + CO 2 ), (CH 4 + H 2 S), and (H 2 S + CO 2 ) systems from accurate intermolecular potential energy surfaces

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2016.07.034 ◽

2016 ◽

Vol 102 ◽

pp. 429-441 ◽

Author(s):

Robert Hellmann ◽

Eckard Bich ◽

Velisa Vesovic

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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