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A preliminary valence-multipole potential energy model; Al-Si-H-O system

Matthew C. F. Wander and Barry R. Bickmore
A preliminary valence-multipole potential energy model; Al-Si-H-O system
American Mineralogist (August 2016) 101 (8): 1862-1872

Abstract

Here we test the concept that a potential energy model (force field) based on an expansion of the bond-valence model can use molecular geometry to make a reasonable prediction of the thermodynamic energy. The backbone of the model is a non-standard choice of structural descriptors for the energy decomposition, which relates the energy to particular aspects of the structure. Most force fields use a many-body decomposition to describe structures (with two-, three-, and possibly four-body terms, etc.), whereas ours employs a multipole expansion of the bond valence incident to each atom. This valence multipole model separates the energy associated with each atom into terms related to total bonding (valence monopole), bonding asymmetry (valence dipole), and ellipsoidal deformation (valence quadrupole). All of these are inherently multi-body terms that are calculated by combining two-body terms (bond valences). Provided bond valence sums are satisfied to within 0.2 v.u. of the ideal for all atoms, this model can provide accuracies of approximately 5 kJ/mol per unique atom in the Al-Si-H-O system, at least for the equilibrium structures tested here, comparable to most quantum mechanical calculations. More development is needed to produce a fully functional force field suitable for molecular dynamics simulations, but this work shows that the development of such a force field is likely to be feasible.


ISSN: 0003-004X
EISSN: 1945-3027
Coden: AMMIAY
Serial Title: American Mineralogist
Serial Volume: 101
Serial Issue: 8
Title: A preliminary valence-multipole potential energy model; Al-Si-H-O system
Affiliation: Brigham Young University, Department of Geological Sciences, Provo, UT, United States
Pages: 1862-1872
Published: 201608
Text Language: English
Publisher: Mineralogical Society of America, Washington, DC, United States
References: 95
Accession Number: 2016-087001
Categories: General mineralogy
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 8 tables
Country of Publication: United States
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Mineralogical Society of America. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201643
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