A Bond Valence-Based Force Field: A Multi-Body Approach

A Bond Valence-Based Force Field: A Multi-Body Approach Matthew H. Davis Department of Geological Sciences, BYU Master of Science The typical form for a molecular mechanics force field consists of a foundation of pairwise terms to describe bonded and non-bonded atomic interactions, with multi-body correction terms to deal with the limitations of pair-wise terms. I present here the first attempts of a molecular mechanics model that is founded on multi-body terms, which are based on the Bond Valence Model (Brown, 2002) and recent developments in the Vectorial Bond Valence Model (Bickmore et al., 2013a; Harvey et al., 2006). I calibrated these models on pressure vs. energy curves for a set of SiO2 polymorphs. The average deviation for the best-fit iteration, with only six adjustable parameters was ±1.98 kcal/mol.