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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
ABSTRACT An equation of state is presented for describing thermodynamic properties of the Lennard-Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed usingExpand
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Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory.
A systematic study of interfacial properties of binary mixtures of simple fluids was carried out by molecular dynamics (MD) simulation and density gradient theory (DGT). The fluids are described byExpand
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Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory
The vapor–liquid interface of the Lennard-Jones truncated and shifted (LJTS) fluid with a cutoff radius of 2.5σ is investigated for temperatures covering the range between the triple point and theExpand
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Interfacial tension and adsorption in the binary system ethanol and carbon dioxide: Experiments, molecular simulation and density gradient theory
Abstract Data on the interfacial tension and adsorption are reported for the binary mixture of ethanol + carbon dioxide (CO2) as well as for pure ethanol. The data are obtained from experiments,Expand
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Interfacial and bulk properties of vapor-liquid equilibria in the system toluene + hydrogen chloride + carbon dioxide by molecular simulation and density gradient theory + PC-SAFT
Abstract Interfacial and bulk properties of vapor-liquid equilibria (VLE) in systems containing toluene, hydrogen chloride (HCl), and carbon dioxide (CO 2 ) are studied by molecular dynamicsExpand
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Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE)
Abstract In chemical engineering often functional groups like OH, C O, or NH x with an asymmetric charge distribution occur. Aside from polar interactions, such groups often show H-bondingExpand
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Surface Wetting with Droplets: A Phase Field Approach
Felix Diewald1,∗, Charlotte Kuhn2, Michaela Heier3, Martin Horsch3, Kai Langenbach3,4, Hans Hasse3, and Ralf Müller1 1 Institute of Applied Mechanics, University of Kaiserslautern, Kaiserslautern,Expand
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Enrichment of Components at Vapour - Liquid Interfaces: A Study by Molecular Simulation and Density Gradient Theory
In separation processes not only thermodynamic bulk but also interfacial properties play a crucial role. In classical theory, a vapour-liquid interface is a two-dimensional object. In reality it is aExpand
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Influence of different alcohols on the swelling behaviour of hydrogels
The swelling equilibrium of cross-linked poly(N-isopropylacrylamide) (PNIPAAm) hydrogels in alcohol solutions as a function of temperature, alcohol concentration, kind of alcohol (C1OH–C3OH) and gelExpand
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Multi-criteria Optimization for Parameterization of SAFT-type Equations of State for Water
Finding appropriate parameter sets for a given equation of state to describe different properties of a certain substance is an optimization problem with conflicting objectives. Such problem isExpand
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