A Computational Cluster for Multiscale Simulations of Ionic Liquids

Abstract

The focus of this project was to acquire and use computer cluster nodes purchased with AFOSR DURIP funding for the multiscale simulation of ionic liquids and the construction of a novel molecular design methodology. During the funding period atomistic and coarse-grained (CG) molecular dynamics (MD) simulations of ionic liquids were performed to study the structure and dynamical properties of the ionic liquids. An effective force coarse graining (EF-CG) method was developed to build transferable CG models, and a systematic inverse coarse-graining molecular design approach was developed based on the EF-CG model and an empirical CG-structure-property relationship.

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Document Details

Document Type
Technical Report
Publication Date
Sep 16, 2008
Accession Number
ADA640101

Entities

People

  • Gregory A. Voth

Organizations

  • University of Utah

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Computers
  • Contracts
  • Department Of Defense
  • Dynamics
  • Electron Density
  • Governments
  • High Energy
  • Ionic Liquids
  • Liquids
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Multiscale Simulations
  • Physical Chemistry
  • Physics
  • Simulations
  • Surface Tension

Readers

  • Aerospace Propulsion Engineering.
  • Computational Fluid Dynamics (CFD)
  • Research Science/Academic Research