Development of Models for Large Molecules and Electrolytes in Solution for Process Engineering

Jonathan Walter (), Stephan Deublein, Jadran Vrabec and Hans Hasse
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Jonathan Walter: Technische Universität Kaiserslautern

A chapter in High Performance Computing in Science and Engineering '09, 2010, pp 165-176 from Springer

Abstract: Abstract Two of the most challenging tasks in molecular dynamics simulation are the simulation of long-range interactions like in electrolyte solutions and the internal degrees of freedom like in hydrogels. Both tasks lead to time consuming simulations with big systems. Therefore, massively parallel high performance computers are needed for both tasks. The first step of the present work was to test and validate different force fields for electrolyte solutions and hydrogels.

Keywords: Molecular Dynamic Simulation; Electrolyte Solution; Lower Critical Solution Temperature; Single Chain; Electrolyte System (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-04665-0_12

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DOI: 10.1007/978-3-642-04665-0_12

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