Molecular Modelling and Simulation of Electrolyte Solutions, Biomolecules, and Wetting of Component Surfaces

M. Horsch (), S. Becker, J. M. Castillo, S. Deublein, A. Fröscher, S. Reiser, S. Werth, J. Vrabec and H. Hasse
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M. Horsch: TU Kaiserslautern, Lehrstuhl für Thermodynamik
S. Becker: TU Kaiserslautern, Lehrstuhl für Thermodynamik
J. M. Castillo: TU Kaiserslautern, Lehrstuhl für Thermodynamik
S. Deublein: TU Kaiserslautern, Lehrstuhl für Thermodynamik
A. Fröscher: TU Kaiserslautern, Lehrstuhl für Thermodynamik
S. Reiser: TU Kaiserslautern, Lehrstuhl für Thermodynamik
S. Werth: TU Kaiserslautern, Lehrstuhl für Thermodynamik
J. Vrabec: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik
H. Hasse: TU Kaiserslautern, Lehrstuhl für Thermodynamik

A chapter in High Performance Computing in Science and Engineering ‘13, 2013, pp 647-661 from Springer

Abstract: Abstract Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and employed for the simulation of electrolytes in aqueous solution. The enzymatically catalysed hydroxylation of oleic acid is investigated by molecular dynamics simulation taking the internal degrees of freedom of the macromolecules into account. Thereby, Ewald summation methods are used to compute the long range electrostatic interactions. In systems with a phase boundary, the dispersive interaction, which is modelled by the Lennard-Jones potential here, has a more significant long range contribution than in homogeneous systems. This effect is accounted for by implementing the Janeček cutoff correction scheme. On this basis, the HPC infrastructure at the Steinbuch Centre for Computing was accessed and efficiently used, yielding new insights on the molecular systems under consideration.

Keywords: Molecular Dynamic Simulation; Radial Distribution Function; Hydration Shell; Molecular Simulation; Alkali Cation (search for similar items in EconPapers)
Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-02165-2_45

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DOI: 10.1007/978-3-319-02165-2_45

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