Title: Simulation study on temperature-sensitive mechanism of PNIPAM hydrogels

Authors: Xujing Gao; Wentao Liu; Xiangyuan Duan; Zhihui Li; Suqin He; Yuncai Li; Mingsheng Tang; Chengshen Zhu

Addresses: School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052, China ' School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052, China ' School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052, China ' School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052, China ' School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052, China ' Key Laboratory for Special Functional Materials, Ministry of Education, Henan University, Kaifeng, 475001, China ' Department of Chemistry, Zhengzhou University, Zhengzhou, Henan 450052, China ' School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052, China

Abstract: Computer simulation technique is used for establishment of the temperature-sensitive poly(N-isopropyl acrylamide) (PNIPAM) hydrogel monomer model and optimisation of the molecular models. To understand deeply the mechanism of volume phase transition, interactions of intramolecular and intermolecular in the gels and changes in molecular structure before and after volume phase transition were simulated with the quantum chemistry and molecular dynamics. The obtained novel mechanistic insights should be valuable for not only future rational design of more efficient temperature-sensitive hydrogel but also understanding the general reaction mechanism of volume phase transition.

Keywords: simulation; quantum chemistry; molecular dynamics; environmentally-sensitive hydrogels; poly(N-isopropyl acrylamide); PNIPAM hydrogels; critical solution temperature; hydrogen bonds; volume phase transition.

DOI: 10.1504/IJNM.2013.056061

International Journal of Nanomanufacturing, 2013 Vol.9 No.3/4, pp.347 - 358

Received: 11 Oct 2012
Accepted: 16 Feb 2013
Published online: 31 Mar 2014 *

Full-text access for editors Full-text access for subscribers Purchase this article Comment on this article