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

作者：Martinez Jackelyn; Liang Tao; Sinnott Susan B; Phillpot Simon R^*

来源：Computational Materials Science, 2017, 139: 153-161.

DOI：10.1016/j.commatsci.2017.07.019

• Molecular dynamics
• Reactive potential
• Organic
• Nitrogen
• COMB3

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.

• 出版日期2017-11