Year: 2004
Type: article
Abstract: Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a glass. The weight gain by the polymer increases with time t as t(1/2) in agreement with Fickian diffusion for all cases studied, although the diffusivity is found to be strongly concentration dependent especially as one approaches the glass transition temperature of the polymer. The diffusivity as a function of solvent concentration determined using the one-dimensional Fick's model of the diffusion equation is compared to the diffusivity calculated using the Darken equation from simulations of equilibrated solvent-polymer solutions. The diffusivity calculated using these two different approaches are in good agreement. The behavior of the diffusivity strongly depends on the state of the polymer and is related to the shape of the solvent concentration profile.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1797992
Authors: Mesfin Tsige, Gary S. Grest
Institution: Sandia National Laboratories
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1997981805