Heterogeneous dynamics in linear polymer melts near glass transition temperature

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Singh, Jalim^1 ; Jose, Prasanth P.^1

School of Basic Sciences, Indian Institute of Technology Mandi, Kamand

Himachal Pradesh

175005, India^1

关键词: Correlation function;    Equilibrium molecular dynamics;    Heterogeneous dynamics;    Intermediate scattering functions;    Linear polymer melts;    ON dynamics;    Radial distribution functions;    Secondary structures;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012018/pdf
DOI  :  10.1088/1742-6596/759/1/012018

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Equilibrium molecular dynamics simulations of a model linear polymer melt is carried out near its glass transition temperature Tc. We have elucidated the role played by intra and inter chain monomers in formation of secondary structures using radial distribution functions on reduction of temperature towards Tc. Our studies on dynamics using intermediate scattering function Fs(k,t) shows step like relaxation, which is a signature of heterogeneous dynamics of the glassy domains that is widely known in earlier studies of glass transition. Further studies of heterogeneity in the dynamics using four-point correlation function x4s(t) shows the growth of correlated region in this system as temperature is reduced towards Tc.