Title :
Developing Coarse-Grained Force Fields for PNIPAM Single Chain from the Atomistic Model
Author :
Wang, Zilu ; He, Xuehao
Author_Institution :
Dept. of Polymer Sci. & Eng., Tianjin Univ., Tianjin, China
Abstract :
A coarse-grained (CG) model of poly(N-isopropylacryl-amide) (PNIPAM, a kind of thermo-sensitive polymer with widely application) single chain at high temperature is developed from atomistic simulation using Iterative Boltzmann Inversion (IBI) method. The specified structural property of PNIPAM is well represented using this CG single chain model. But we find that this model cannot apply to lower temperature. We analyze the temperature effect on this CG model and some limitations of the IBI method. The results show the extensibility in wide temperature applicability of this model need to be improved.
Keywords :
Boltzmann equation; macromolecules; polymers; PNIPAM single chain; atomistic model; atomistic simulation; coarse-grained force fields; coarse-grained single chain model; iterative Boltzmann inversion method; poly(N-isopropylacryl-amide); thermo-sensitive polymer; Atomic measurements; Bonding; Character generation; Computer simulation; Helium; Iterative methods; Polymers; Potential energy; Temperature; Thermal force;
Conference_Titel :
Bioinformatics and Biomedical Engineering , 2009. ICBBE 2009. 3rd International Conference on
Conference_Location :
Beijing
Print_ISBN :
978-1-4244-2901-1
Electronic_ISBN :
978-1-4244-2902-8
DOI :
10.1109/ICBBE.2009.5162635
