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

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Publications

Review and comparison of equations of state for the Lennard-Jones fluid

Author(s): Simon Stephan, Jens Staubach, Hans Hasse
Published in: Fluid Phase Equilibria, 523, 2020, Page(s) 112772, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2020.112772

Characteristic Curves of the Lennard-Jones Fluid

Author(s): Simon Stephan, Ulrich K. Deiters
Published in: International Journal of Thermophysics, 41/10, 2020, ISSN 0195-928X
Publisher: Kluwer Academic/Plenum Publishers
DOI: 10.1007/s10765-020-02721-9

Diffusion Coefficients at Infinite Dilution of Carbon Dioxide and Methane in Water, Ethanol, Cyclohexane, Toluene, Methanol, and Acetone: A PFG-NMR and MD Simulation Study (accepted)

Author(s): Daniel Bellaire, Oliver Großmann, Kerstin Münnemann, Hans Hasse
Published in: Journal of Chemical Thermodynamics, 2021, ISSN 0021-9614
Publisher: Academic Press
DOI: 10.1016/j.jct.2021.106691

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Author(s): Simon Stephan, Stefan Becker, Kai Langenbach, Hans Hasse
Published in: Fluid Phase Equilibria, 518, 2020, Page(s) 112583, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2020.112583

Interfacial properties of binary mixtures of simple fluids and their relation to the phase diagram

Author(s): Simon Stephan, Hans Hasse
Published in: Physical Chemistry Chemical Physics, 22, 2020, Page(s) 12544-12564, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp01411g

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, 444, 2017, Page(s) 31-36, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2017.04.009

Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics

Author(s): Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse, Kai Langenbach
Published in: Molecular Physics, 2018, Page(s) 1-12, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2018.1447153

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, 69, 2018, Page(s) 295-300, ISSN 2283-9216
Publisher: AIDIC
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, 122/43, 2018, Page(s) 24705-24715, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b06332

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

Author(s): Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
Published in: Molecular Simulation, 2019, Page(s) 1-9, ISSN 0892-7022
Publisher: Taylor & Francis
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, 150/17, 2019, Page(s) 174704, ISSN 0021-9606
Publisher: American Institute of Physics
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, 101/1, 2020, ISSN 2470-0045
Publisher: American Physical Society
DOI: 10.1103/physreve.101.012802

PFG-NMR and MD Simulation Study of Self-Diffusion Coefficients of Binary and Ternary Mixtures Containing Cyclohexane, Ethanol, Acetone, and Toluene

Author(s): Daniel Bellaire, Hendrik Kiepfer, Kerstin Münnemann, Hans Hasse
Published in: Journal of Chemical & Engineering Data, 2020, ISSN 0021-9568
Publisher: American Chemical Society
DOI: 10.1021/acs.jced.9b01016

Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures

Author(s): Simon Stephan, Hans Hasse
Published in: Molecular Physics, 2019, Page(s) 1-14, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2019.1699185

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, 59/10, 2019, Page(s) 4248-4265, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.9b00620

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

Author(s): Simon Stephan, Dominik Schaefer, Kai Langenbach, Hans Hasse
Published in: Molecular Physics, 119/3, 2021, Page(s) e1810798, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2020.1810798

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Author(s): Simon Stephan, Hans Hasse
Published in: International Reviews in Physical Chemistry, 39/3, 2020, Page(s) 319-349, ISSN 0144-235X
Publisher: Taylor & Francis
DOI: 10.1080/0144235x.2020.1777705

Vapor-Liquid Interfaces: Molecular Simulation, Density Gradient Theory, and Experiments

Author(s): Simon Stephan
Published in: Scientific Report Series, 33, 2020, ISBN 978-3-944433-32-5
Publisher: Laboratory of Engineering Thermodynamics (LTD)