Understanding self-accelerated water diffusion within poly-lactic acid <i>via</i> molecular dynamics simulation

Xiaohui Wang; Jiachen Li; Li Zhang

doi:10.1016/j.cjche.2018.09.009

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Understanding self-accelerated water diffusion within poly-lactic acid via molecular dynamics simulation

Fluid Dynamics and Transport Phenomena | Updated：2026-01-06

- Understanding self-accelerated water diffusion within poly-lactic acid via molecular dynamics simulation
- Chinese Journal of Chemical Engineering Vol. 27, Issue 4, Pages: 759-764(2019)
- Affiliations：
  
  1. School of Economics and Management, Tianjin University of Technology and Education,Tianjin,China,300222
  2. Department of Chemistry, Zhejiang Sci-Tech University, XiaSha Higher Education Zone,Hangzhou,China,310018
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2018.09.009
  CLC：
- Published：2019
- Accepted：
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molecular dynamics simulation[J]. 中国化学工程学报, 2019, 27(4): 759-764.
DOI：

molecular dynamics simulation[J]. 中国化学工程学报, 2019, 27(4): 759-764. DOI： 10.1016/j.cjche.2018.09.009.

摘要

Abstract

Poly-lactic acid (PLA) is widely used as a controlled drug release material and the diffusion property of water within the polymer matrix is closely related to the drug release profile. This paper studies the water diffusion in PLA by molecular dynamic simulations. Free volume analysis indicates that water molecules are expected to fill in the free volumes of the polymer matrix forming water clusters at low water content. Along with the increase of the water concentration

the polymer starts to swell and the density of the system starts to drop. Due to the high mobility of water within water cluster

the calculated diffusion coefficient dramatically increases along with the incensement of water content. Thus

we conclude that the diffusion of water is a self-accelerate process

with higher mobility of water in the case where more water exists.

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Understanding self-accelerated water diffusion within poly-lactic acid via molecular dynamics simulation

DOI：10.1016/j.cjche.2018.09.009

摘要

Abstract

关键词

Keywords

references