Inverse Coarse-Graining: A New Tool for Molecular Design

Abstract

In this AFOSR project a very important set of atomistic and coarse-grained (CG) molecular dynamics (MD) simulations were designed and performed to study the structure and dynamical properties of room temperature ionic liquids (ILs). Eight papers in total were published during the grant period.1-8 Overall, a number of particularly high impact and ground-breaking publications have come out of this body of research, including a reviews in a Special Issue of Accounts of Chemical Research devoted to ionic liquids that the PI was invited to co-edit. As an example of this work, the behavior of the ionic liquid/vacuum interface was studied by applying the MS-CG method.4 When the alkyl chain length of the IL cation was increased, a simple monolayer ordering was shown to change over to a unique multilayer ordering at the IL interface, while the surface tension decreased and approached a constant value, consistent with Langmuir theory and experiment.

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Document Details

Document Type
Technical Report
Publication Date
Dec 16, 2010
Accession Number
ADA563112

Entities

People

  • Gregory A. Voth

Organizations

  • University of Utah

Tags

DTIC Thesaurus Topics

  • Air Force
  • Dynamics
  • Electron Density
  • Electrons
  • Heterogeneity
  • Ionic Liquids
  • Liquids
  • Molecular Dynamics
  • Simulations
  • Surface Tension

Readers

  • Quantum Chemistry
  • Theoretical Analysis.
  • Thin Film Deposition Science.