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Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics
Yang, Xue-Dan1,2,3; Chen, Wei3,4,5; Ren, Ying3,4,6; Chu, Liang-Yin1,2
2021-02-05
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Pages10
AbstractThermo-responsive polymers can experience the coil-to-globule transition with the temperature increases through the lower critical solution temperature (LCST). In this work, the coarse-grained molecular dynamics and Metadynamics (MetaD) are employed to investigate the dynamics and thermodynamics of structural change of a pair of poly(N-isopropylacrylamide) (PNIPAM) chains in aqueous solution. The results reveal that the PNIPAM molecules can move freely in aqueous solution below LCST, resulting in many extended conformations moving among several free energy basins on the free energy surface (FES); and these structures are dominated by the interaction force between PNIPAM and the water molecules. However, the PNIPAM molecules aggregate above LCST with collapsed conformations, leading to a deep basin on the FES; and these structures are dominated by the force between neighbouring PNIPAM chains. Each of the dominant mechanisms, namely, PNIPAM-water interaction force and intermolecular interaction force between PNIPAM chains, has an extreme tendency and corresponds to the extended and collapsed structures, respectively. However, the compromise in competition between these two mechanisms inevitably results in different characteristic structures including the extended and collapsed ones. In addition, the evolution of the trajectories at different temperatures are also analysed to examine the pathway of structural change.
KeywordPoly(N-isopropylacrylamide) Coarse-grained molecular dynamics free energy metadynamics
DOI10.1080/08927022.2021.1881086
Language英语
Funding ProjectNational Natural Science Foundation of China[21973097] ; National Natural Science Foundation of China[91834303] ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China[21821005] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences
WOS IDWOS:000614830600001
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/43378
Collection中国科学院过程工程研究所
Corresponding AuthorChen, Wei
Affiliation1.Sichuan Univ, Sch Chem Engn, Chengdu, Sichuan, Peoples R China
2.Sichuan Univ, State Key Lab Polymer Mat Engn, Chengdu, Sichuan, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China
4.Univ Chinese Acad Sci, Beijing, Peoples R China
5.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian, Liaoning, Peoples R China
6.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Yang, Xue-Dan,Chen, Wei,Ren, Ying,et al. Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics[J]. MOLECULAR SIMULATION,2021:10.
APA Yang, Xue-Dan,Chen, Wei,Ren, Ying,&Chu, Liang-Yin.(2021).Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics.MOLECULAR SIMULATION,10.
MLA Yang, Xue-Dan,et al."Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics".MOLECULAR SIMULATION (2021):10.
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