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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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 (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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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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Determination of the potential energy surfaces of some hydrocarbon refrigerants and their gas transport properties via semi-empirically based assessment

Results in Physics ◽

10.1016/j.rinp.2018.07.041 ◽

2018 ◽

Vol 10 ◽

pp. 832-836

Author(s):

Bo Song ◽

Qing-Yao Luo

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Gas Transport Properties ◽

Energy Surfaces

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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (N2 + C3H8), (C2H6 + C3H8), and (H2S + C3H8) from Ab Initio-Based Intermolecular Potentials

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.0c00605 ◽

2020 ◽

Vol 65 (9) ◽

pp. 4712-4724

Author(s):

Robert Hellmann

Keyword(s):

Ab Initio ◽

Transport Properties ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potentials ◽

Second Virial Coefficients ◽

Gas Transport Properties

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Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2

Chemical Physics ◽

10.1016/j.chemphys.2018.10.016 ◽

2019 ◽

Vol 517 ◽

pp. 208-221 ◽

Author(s):

Pham Van Tat ◽

Ulrich K. Deiters

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Energy Surfaces

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Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO

ACS Omega ◽

10.1021/acsomega.0c01540 ◽

2020 ◽

Vol 5 (21) ◽

pp. 12539-12549

Author(s):

Pham Van Tat ◽

Tran Thai Hoa

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Energy Surfaces

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Nonlinear global inversion of potential energy surfaces from the experimentally determined second virial coefficients

Chemical Physics Letters ◽

10.1016/j.cplett.2003.07.006 ◽

2003 ◽

Vol 378 (3-4) ◽

pp. 406-409 ◽

Author(s):

R.C.O. Sebastião ◽

N.H.T. Lemes ◽

L.S. Virtuoso ◽

J.P. Braga

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Virial Coefficients ◽

Second Virial Coefficients ◽

Energy Surfaces

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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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Exploring Artificial Neural Networks to Model Interatomic and Intermolecular Potential energy Surfaces

Journal of the Indian Chemical Society ◽

10.1016/j.jics.2021.100114 ◽

2021 ◽

pp. 100114

Author(s):

Mayank Dixit ◽

Joseph Daniel ◽

Sankar Prasad Bhattacharyya

Keyword(s):

Neural Networks ◽

Artificial Neural Networks ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Artificial Neural ◽

Energy Surfaces

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