Developing coarse-grained force fields for polystyrene with different chain lengths from atomistic simulation

Autor:	Xuejin Li, Shu Ling Rao, Hao Jun Liang
Rok vydání:	2007
Předmět:	Quantitative Biology::Biomolecules Materials science Polymers and Plastics General Chemical Engineering Organic Chemistry Nanotechnology Radial distribution Mechanics Force field (chemistry) chemistry.chemical_compound Chain length chemistry Materials Chemistry Polystyrene
Zdroj:	Macromolecular Research. 15:610-616
ISSN:	2092-7673 1598-5032
Popis:	We developed a coarse-grained force field and have extended it to polystyrene with longer chain length. A systematic method was introduced and was utilized to explain how the coarse-grained force field for polystyrene could be developed from the atomistic simulation in the paper. We elected to use polystyrene with different chain lengths of 20, 40 and 80 monomers in this study. In three cases, we utilized the same new mapping scheme. The coarsegrained force field does reproduce the bond, angle, and radial distribution of the atomistic model. The coarse-grained model proved successful, as shown by analyses of the static and dynamic properties of different chain lengths.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1c2abb0453417ac1eee0d282b471db97 https://doi.org/10.1007/bf03218940 Zobrazit plný text záznamu Full text from SpringerLink