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...

Descripción completa

Detalles Bibliográficos
Autores principales: Xie, Peng, Orimoto, Yuuichi, Aoki, Yuriko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512804/
https://www.ncbi.nlm.nih.gov/pubmed/28809345
http://dx.doi.org/10.3390/ma6030870

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512804/
https://www.ncbi.nlm.nih.gov/pubmed/28809345
http://dx.doi.org/10.3390/ma6030870

Ejemplares similares