Int. J. of Nanomanufacturing   »   2013 Vol.9, No.3/4

 

 

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

 

Int. J. of Nanomanufacturing, 2013 Vol.9, No.3/4, pp.347 - 358

 

Submission date: 10 Oct 2012
Date of acceptance: 16 Feb 2013
Available online: 29 Aug 2013

 

 

Editors Full text accessAccess for SubscribersPurchase this articleComment on this article