A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules

Jackelyn Martinez, Tao Liang, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticle

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Abstract

This work presents a new empirical, variable charge potential for NCOH systems in the third-generation charge-optimized many-body (COMB3) potential framework. The potential parameters were determined by fitting each binary system separately to the experimental enthalpy of formation and geometries for experimentally important molecules. The resulting parameter set reproduces the energetics and geometries of many nitrogen-based organic molecules with a similar average error as other reactive potentials for the same systems.

Original languageEnglish (US)
Pages (from-to)153-161
Number of pages9
JournalComputational Materials Science
Volume139
DOIs
Publication statusPublished - Nov 2017

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All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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