Potential Energy Surfaces and Dynamics for Energetic Ionic Liquids

Abstract

Several new methods were developed and applied to high energy ionic liquids. The fragment molecular orbital (FMO) method can be applied to very large species while retaining high accuracy. The FMO method has been extended to open shell species and has been interfaced with our effective fragment potential (EFP) solvent method. We are systematically developing the key features of GAMESS for graphical processing unit (GPU) architecture. Electron repulsion integrals and the Hartree-Fock method are now completed. Applications to triazolium-based and Al13 based ionic liquids have been developed and others are under study.

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Document Details

Document Type
Technical Report
Publication Date
Apr 09, 2012
Accession Number
AD1013091

Entities

People

  • Mark S. Gordon

Organizations

  • Iowa State University

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Air Force Research Laboratories
  • Chemical Compounds
  • Chemistry
  • Computational Chemistry Methods
  • Density Functional Theory
  • Dynamics
  • Electronic Structure Methods
  • Electronic Structure Theory
  • Energy
  • First Principles Calculations
  • Ionic Liquids
  • Liquids
  • Potential Energy
  • Quantum Chemistry
  • Quantum Mechanics

Fields of Study

  • Chemistry

Readers

  • Parallel and Distributed Computing.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space