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Journal Articles

Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT

Thomas Bernet, Srikanth Ravipati, Harry Cárdenas, Erich A. Müller, George Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094115 (2024)
https://doi.org/10.1063/5.0219968
Published: September 2024
View article titled, Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT
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Journal Articles

Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

B. Nicolás-Apolinar, B. Ibarra-Tandi, J. López-Lemus, D. P. Luis-Jiménez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054711 (2024)
https://doi.org/10.1063/5.0210919
Published: August 2024
View article titled, Influence of molecular parameters on the representativeness of interfacial properties of simple fluids
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Journal Articles

Influence of repulsion on entropy scaling and density scaling of monatomic fluids

Denis Saric, Ian H. Bell, Gabriela Guevara-Carrion, Jadran Vrabec
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104503 (2024)
https://doi.org/10.1063/5.0196592
Published: March 2024
View article titled, Influence of repulsion on entropy scaling and density scaling of monatomic fluids
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Includes: Supplementary data
Journal Articles

Application of machine-learning algorithms to predict the transport properties of Mie fluids

Justinas Šlepavičius, Alessandro Patti, James L. McDonagh, Carlos Avendaño
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024127 (2023)
https://doi.org/10.1063/5.0151123
Published: July 2023
View article titled, Application of machine-learning algorithms to predict the transport properties of Mie fluids
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Includes: Supplementary data
Journal Articles

Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Editor’s Pick
Vegard G. Jervell, Øivind Wilhelmsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224101 (2023)
https://doi.org/10.1063/5.0149865
Published: June 2023
View article titled, Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities
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Includes: Supplementary data
Journal Articles

Physically based equation of state for Mie ν-6 fluids

Anja Reimer, Thijs van Westen, Joachim Gross
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164506 (2023)
https://doi.org/10.1063/5.0141856
Published: April 2023
View article titled, Physically based equation of state for Mie <em>ν</em>-6 fluids
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Journal Articles

Equation of state for the Mie (λr,6) fluid with a repulsive exponent from 11 to 13

Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec, Roland Span
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084506 (2023)
https://doi.org/10.1063/5.0133412
Published: February 2023
View article titled, Equation of state for the Mie (<em>λ</em><sub>r</sub>,6) fluid with a repulsive exponent from 11 to 13
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Includes: Supplementary data
Journal Articles

Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state

Emerson P. Lyra, Luís F. M. Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114107 (2022)
https://doi.org/10.1063/5.0109350
Published: September 2022
View article titled, Deriving force fields with a multiscale approach: From <em>ab initio</em> calculations to molecular-based equations of state
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Includes: Supplementary data
Journal Articles

Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state

Pierre J. Walker, Tianpu Zhao, Andrew J. Haslam, George Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154106 (2022)
https://doi.org/10.1063/5.0087125
Published: April 2022
View article titled, <em>Ab initio</em> development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state
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Includes: Supplementary data
Journal Articles

Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory

Thijs van Westen, Joachim Gross
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244501 (2021)
https://doi.org/10.1063/5.0073572
Published: December 2021
View article titled, Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: <em>uv</em>-theory
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Includes: Supplementary data
Journal Articles

Improving the SAFT-γ Mie equation of state to account for functional group interactions in a structural (s-SAFT-γ Mie) framework: Linear and branched alkanes

Fariborz Shaahmadi, Ruan M. Hurter, Andries J. Burger, Jamie T. Cripwell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244102 (2021)
https://doi.org/10.1063/5.0048315
Published: June 2021
View article titled, Improving the SAFT-γ Mie equation of state to account for functional group interactions in a structural (s-SAFT-γ Mie) framework: Linear and branched alkanes
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Journal Articles

Algebraic second virial coefficient of the Mie m − 6 intermolecular potential based on perturbation theory

Thijs van Westen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 234502 (2021)
https://doi.org/10.1063/5.0050659
Published: June 2021
View article titled, Algebraic second virial coefficient of the Mie <em>m</em> − 6 intermolecular potential based on perturbation theory
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Includes: Supplementary data
Journal Articles

Accurate first-order perturbation theory for fluids: uf-theory

Thijs van Westen, Joachim Gross
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 041102 (2021)
https://doi.org/10.1063/5.0031545
Published: January 2021
View article titled, Accurate first-order perturbation theory for fluids: <em>uf</em>-theory
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Includes: Supplementary data
Journal Articles

Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium

Editor’s Pick
Ailo Aasen, Morten Hammer, Erich A. Müller, Øivind Wilhelmsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 074507 (2020)
https://doi.org/10.1063/1.5136079
Published: February 2020
View article titled, Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium
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Includes: Supplementary data
Journal Articles

An equation of state for Stockmayer fluids based on a perturbation theory for dipolar hard spheres

Marc Theiss, Thijs van Westen, Joachim Gross
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 104102 (2019)
https://doi.org/10.1063/1.5116912
Published: September 2019
View article titled, An equation of state for Stockmayer fluids based on a perturbation theory for dipolar hard spheres
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Journal Articles

Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium

Ailo Aasen, Morten Hammer, Åsmund Ervik, Erich A. Müller, Øivind Wilhelmsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 064508 (2019)
https://doi.org/10.1063/1.5111364
Published: August 2019
View article titled, Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium
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Journal Articles

Erratum: “Two-body intermolecular potentials from second virial coefficient properties” [J. Chem. Phys. 150, 024503 (2019)]

Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 079901 (2019)
https://doi.org/10.1063/1.5091046
Published: February 2019
View article titled, Erratum: “Two-body intermolecular potentials from second virial coefficient properties” [J. Chem. Phys. 150, 024503 (2019)]
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Journal Articles

Erratum: “Second virial coefficient properties of the n - m Lennard-Jones/Mie potential” [J. Chem. Phys. 149, 074504 (2018)]

Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 079902 (2019)
https://doi.org/10.1063/1.5091043
Published: February 2019
View article titled, Erratum: “Second virial coefficient properties of the n - m Lennard-Jones/Mie potential” [J. Chem. Phys. 149, 074504 (2018)]
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Journal Articles

Two-body intermolecular potentials from second virial coefficient properties

Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 024503 (2019)
https://doi.org/10.1063/1.5080308
Published: January 2019
View article titled, Two-body intermolecular potentials from second virial coefficient properties
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Journal Articles

Using the second virial coefficient as physical criterion to map the hard-sphere potential onto a continuous potential

César Alejandro Báez, Alexis Torres-Carbajal, Ramón Castañeda-Priego, Alejandro Villada-Balbuena, José Miguel Méndez-Alcaraz, Salvador Herrera-Velarde
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 164907 (2018)
https://doi.org/10.1063/1.5049568
Published: October 2018
View article titled, Using the second virial coefficient as physical criterion to map the hard-sphere potential onto a continuous potential
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