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

In: High Performance Computing in Science and Engineering '09

Author

Listed:
  • Jonathan Walter

    (Technische Universität Kaiserslautern)

  • Stephan Deublein
  • Jadran Vrabec
  • Hans Hasse

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.

Suggested Citation

  • Jonathan Walter & Stephan Deublein & Jadran Vrabec & Hans Hasse, 2010. "Development of Models for Large Molecules and Electrolytes in Solution for Process Engineering," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '09, pages 165-176, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-04665-0_12
    DOI: 10.1007/978-3-642-04665-0_12
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