NDLI: Developing a coarse-grained force field for the diblock copolymer poly(styrene-b-butadiene) from atomistic simulation.

Content Provider	Semantic Scholar
Author	Li, Xuejin Kou, Dazhi Rao, Shuling Liang, Haojun
Copyright Year	2006
Abstract	We have developed a coarse-grained force field for the poly(styrene-b-butadiene) diblock copolymer. We describe the computational methods and discuss how they were applied to develop a coarse-grained force field for this diblock copolymer from the atomistic simulation. The new force field contains three different bonds, four angles, five dihedral angles, and three nonbonded terms. We successfully tested this coarse-grained model against the chain properties, including static and dynamic properties, derived from the atomistic simulation; the results suggest that the coarse-grained force field is an effective model.
Starting Page	204909
Ending Page	204909
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1063/1.2200694
PubMed reference number	16774386
Journal	Medline
Volume Number	124
Issue Number	20
Alternate Webpage(s)	http://www.dam.brown.edu/people/xli/published/2006_JCP_CGMD.pdf
Alternate Webpage(s)	https://doi.org/10.1063/1.2200694
Journal	The Journal of chemical physics
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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Developing a coarse-grained force field for the diblock copolymer poly(styrene-b-butadiene) from atomistic simulation.