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Enrichment of Components at Interfaces and Mass Transfer in Fluid Separation Technologies

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Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures

Author(s): Alexander Keller, Kai Langenbach, Hans Hasse
Published in: Fluid Phase Equilibria, Issue 444, 2017, Page(s) 31-36, ISSN 0378-3812
DOI: 10.1016/j.fluid.2017.04.009

Enrichment of Components at Vapour-Liquid Interfaces: A Study by Molecular Simulation and Density Gradient Theory

Author(s): Simon Stephan, Kai Langenbach, Hans Hasse
Published in: Chemical Engineering Transactions, Issue 69, 2018, Page(s) 295-300, ISSN 2283-9216
DOI: 10.3303/cet1869050

Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory

Author(s): Simon Stephan, Jinlu Liu, Kai Langenbach, Walter G. Chapman, Hans Hasse
Published in: The Journal of Physical Chemistry C, Issue 122/43, 2018, Page(s) 24705-24715, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b06332

MolMod – an open access database of force fields for molecular simulations of fluids

Published in: ISSN 0892-7022
DOI: 10.1080/08927022.2019.1601191

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Author(s): Simon Stephan, Kai Langenbach, Hans Hasse
Published in: The Journal of Chemical Physics, Issue 150/17, 2019, Page(s) 174704, ISSN 0021-9606
DOI: 10.1063/1.5093603

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids

Author(s): Simon Stephan, Hans Hasse
Published in: Physical Review E, Issue 101/1, 2020, ISSN 2470-0045
DOI: 10.1103/physreve.101.012802

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Author(s): Simon Stephan, Monika Thol, Jadran Vrabec, Hans Hasse
Published in: Journal of Chemical Information and Modeling, Issue 59/10, 2019, Page(s) 4248-4265, ISSN 1549-9596
DOI: 10.1021/acs.jcim.9b00620