Study of the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide) by molecular dynamics simulation

Jian Zhang; Yu Liang; Jizhong Yan; Jianzhong Lou

doi:10.1016/j.polymer.2007.06.030

Study of the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide) by molecular dynamics simulation

Jian Zhang, Yu Liang, Jizhong Yan, Jianzhong Lou

Chemical, Biological, and Bio Engineering

North Carolina Agricultural and Technical State University

Research output: Contribution to journal › Article › peer-review

Abstract

Molecular dynamics simulation has been used to investigate the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide). Amorphous PLLA systems were created using molecular modeling and NPT ensemble MD simulations were carried out using the modified OPLS-AA force field. The fractal dimension of the PLA systems was 1.62. The molecular weight dependence of glass transition temperature, self-diffusion coefficient and shear viscosity were studied and the good agreement between the simulation results and experiments was obtained.

Original language	English
Pages (from-to)	4900-4905
Number of pages	6
Journal	Polymer
Volume	48
Issue number	16
DOIs	https://doi.org/10.1016/j.polymer.2007.06.030
State	Published - Jul 27 2007

Keywords

Glass transition temperature
Molecular dynamics simulation
Poly(l-lactide)

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10.1016/j.polymer.2007.06.030

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title = "Study of the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide) by molecular dynamics simulation",

abstract = "Molecular dynamics simulation has been used to investigate the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide). Amorphous PLLA systems were created using molecular modeling and NPT ensemble MD simulations were carried out using the modified OPLS-AA force field. The fractal dimension of the PLA systems was 1.62. The molecular weight dependence of glass transition temperature, self-diffusion coefficient and shear viscosity were studied and the good agreement between the simulation results and experiments was obtained.",

keywords = "Glass transition temperature, Molecular dynamics simulation, Poly(l-lactide)",

author = "Jian Zhang and Yu Liang and Jizhong Yan and Jianzhong Lou",

year = "2007",

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doi = "10.1016/j.polymer.2007.06.030",

language = "English",

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TY - JOUR

T1 - Study of the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide) by molecular dynamics simulation

AU - Zhang, Jian

AU - Liang, Yu

AU - Yan, Jizhong

AU - Lou, Jianzhong

PY - 2007/7/27

Y1 - 2007/7/27

N2 - Molecular dynamics simulation has been used to investigate the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide). Amorphous PLLA systems were created using molecular modeling and NPT ensemble MD simulations were carried out using the modified OPLS-AA force field. The fractal dimension of the PLA systems was 1.62. The molecular weight dependence of glass transition temperature, self-diffusion coefficient and shear viscosity were studied and the good agreement between the simulation results and experiments was obtained.

AB - Molecular dynamics simulation has been used to investigate the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide). Amorphous PLLA systems were created using molecular modeling and NPT ensemble MD simulations were carried out using the modified OPLS-AA force field. The fractal dimension of the PLA systems was 1.62. The molecular weight dependence of glass transition temperature, self-diffusion coefficient and shear viscosity were studied and the good agreement between the simulation results and experiments was obtained.

KW - Glass transition temperature

KW - Molecular dynamics simulation

KW - Poly(l-lactide)

UR - https://www.scopus.com/pages/publications/34447503326

U2 - 10.1016/j.polymer.2007.06.030

DO - 10.1016/j.polymer.2007.06.030

M3 - Article

SN - 0032-3861

VL - 48

SP - 4900

EP - 4905

JO - Polymer

JF - Polymer

IS - 16

ER -

Study of the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide) by molecular dynamics simulation

Abstract

Keywords

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