Publications

2021

D.Bellaire, O.Großmann, K.Münnemann, H.Hasse:
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
J. Chem Therm (2021) (accepted)

2020

S. Stephan, S. Becker, K. Langenbach, H. Hasse:
Vapor-liquid Interfacial Properties of the System Cyclohexane + CO2: Experiments, Molecular Simulation and Density Gradient Theory
Fluid Phase Equilib 518 (2020) 112583. [doi]

S. Stephan, U. K. Deiters:
Characteristic Curves of the Lennard-Jones Fluid
Int J Thermophys 41 (2020) 147. [doi]

S. Stephan, H. Hasse:
Enrichment at Vapour–liquid Interfaces of Mixtures: Establishing a Link between Nanoscopic and Macroscopic Properties
Int Rev Phys Chem 39 (2020) 319-349. [doi]

S. Stephan, H. Hasse:
Interfacial Properties of Binary Mixtures of Simple Fluids and their Relation to the Phase Diagram
Phys. Chem. Chem. Phys. 22 (2020) 12544. [doi]

S. Stephan, H. Hasse:
Molecular Interactions at Vapor-liquid Interfaces: Binary Mixtures of Simple Fluids
Physical Review E 101 (2020) 012802. [doi]

S. Stephan, D. Schaefer, K. Langenbach, H. Hasse:
Mass Transfer through Vapour–liquid Interfaces: a Molecular Dynamics Simulation Study
Mol Phys (2020) e1810798. [doi]

S. Stephan, J. Staubach, H. Hasse:
Review and Comparison of Equations of State for the Lennard-Jones Fluid
Fluid Phase Equilib 523 (2020) 112772. [doi]

S. Stephan:
Vapor-Liquid Interfaces: Molecular Simulation, Density Gradient Theory, and Experiments
Dissertation, TU Kaiserslautern, 2020.

S. Stephan, D. Schaefer, K. Langenbach, H. Hasse:
Mass Transfer through Vapour–liquid Interfaces: a Molecular Dynamics Simulation Study, Mol Phys (2020) e1810798. [doi] [engrXiv]

2019

D. Bellaire, H. Kiepfer, K. Münnemann, H. Hasse:
PFG-NMR and MD Simulation Study of Self-diffusion Coefficients of Binary and Ternary Mixtures Containing Cyclohexane, Ethanol, Acetone, and Toluene
J Chem Eng Data 65 (2019) 793-803. [doi]

S. Stephan, H. Hasse:
Influence of Dispersive Long-range Interactions on Properties of Vapour–liquid Equilibria and Interfaces of Binary Lennard-Jones Mixtures
Mol Phys (2019) 1-14. [doi] [engrXiv]

S. Stephan, M. T. Horsch, J. Vrabec, H. Hasse:
MolMod - an Open Access Database of Force Fields for Molecular Simulations of Fluids
Molecular Simulation 45 (2019) 806-814. [doi]

S. Stephan, Kai Langenbach, Hans Hasse:
Interfacial Properties of Binary Lennard-Jones Mixtures by Molecular Simulation and Density Gradient Theory
Journal of Chemical Physics 150 (2019) 174704. [doi]

S. Stephan, M. Thol, J. Vrabec, H. Hasse:
Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment, Journal of Chemical Information and Modeling 59 (2019) 4248-4265. [doi] [engrXiv]

2018

M. Heier, S. Stephan, J. Liu, W. G. Chapman, H. Hasse, K. Langenbach:
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
Mol Phys 116 (2018) 2083-2094. [doi]

S. Stephan, K. Langenbach, H. Hasse:
Enrichment of Components at Vapour-Liquid Interfaces: A Study by Molecular Simulation and Density Gradient Theory
Chemical Engineering Transactions 69 (2018) 295-300. [doi]

S. Stephan, J. Liu, K. Langenbach, W. G. Chapman, H. Hasse:
Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory
The Journal of Physical Chemistry C 122 (2018) 24705-24715. [doi]

2017

A. Keller, K. Langenbach, H. Hasse:
Comparison of Predictions of the PC-SAFT Equation of State and Molecular Simulations for the Metastable Region of Binary Mixtures
Fluid Phase Equilibria 444 (2017) 31-36. [doi]