Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling
Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling
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Publisher
Switzerland: MDPI AG
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Language
English
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Publisher
Switzerland: MDPI AG
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Scope and Contents
Contents
We outline a molecular simulation protocol for elucidating the formation of silicone oil from trimethlyl- and dimethlysilanediole precursor mixtures. While the fundamental condensation reactions are effectively described by quantum mechanical calculations, this is combined with molecular mechanics models in order to assess the extended relaxation p...
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Full title
Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling
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TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_11207730
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_11207730
Other Identifiers
ISSN
2073-4360
E-ISSN
2073-4360
DOI
10.3390/polym16121755
