Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES): Part 2: transferability of ReaxFF models to C-H-N-O energetic materials.

Abstract

The Multiple Objective Evolutionary Strategies (MOES) algorithm was used to parametrize force fields having the form of the reactive models ReaxFF (van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396) and ReaxFF-lg (Liu, L.; Liu, Y.; Zybin, S. V.; Sun, H.; Goddard, W. A. J. Phys. Chem. A 2011, 115, 11016) in an attempt to produce equal or superior ambient state crystallographic structural results for cyclotrimethylene trinitramine (RDX). Promising candidates were then subjected to molecular dynamics simulations of five other well-known conventional energetic materials to assess the degree of transferability of the models. Two models generated through the MOES search were shown to have performance better than or as good as ReaxFF-lg in describing the six energetic systems modeled. This study shows that MOES is an effective and efficient method to develop complex force fields.