Abstract

The typical form for a molecular mechanics force field consists of a foundation of pair-wise 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.

Degree

MS

College and Department

Physical and Mathematical Sciences; Geological Sciences

Rights

http://lib.byu.edu/about/copyright/

Date Submitted

2013-08-27

Document Type

Thesis

Handle

http://hdl.lib.byu.edu/1877/etd6507

Keywords

bond-valence model, molecular mechanics, vectorial bond-valence model, valence-quadrupole moment

Included in

Geology Commons

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