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An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method
A new local ab initio molecular dynamics method, namely elongation molecular dynamics (ELG-MD) is proposed for highly efficient simulations of aperiodic polymer systems. ELG-MD combines the elongation method (ELG) with the Gear predictor corrector (GPC) algorithm of molecular dynamics simulation. In...
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| Publicado no: | Materials (Basel) |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5512804/ https://ncbi.nlm.nih.gov/pubmed/28809345 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma6030870 |
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