Ab initio parameterization of a charge optimized many-body forcefield for Si–SiO2: Validation and thermal transport in nanostructures
Author:
Affiliation:
1. Materials Design SARL, 92120 Montrouge, France
2. SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette, France
Funder
Association Nationale de la Recherche et de la Technologie (ANRT)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4943396
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1. Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica
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5. Interaction potential forSiO2: A molecular-dynamics study of structural correlations
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