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Related Experiment Video

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Controlled Synthesis and Fluorescence Tracking of Highly Uniform Poly(N-isopropylacrylamide) Microgels

Controlled Synthesis and Fluorescence Tracking of Highly Uniform Poly(N-isopropylacrylamide) Microgels

Published on: September 8, 2016

Gas diffusion in glasses via a probabilistic molecular dynamics.

Frank T Willmore¹, Xiao-Yan Wang, Isaac C Sanchez

¹Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.

The Journal of Chemical Physics

|June 30, 2007

Summary

A new probabilistic protocol calculates light gas diffusivity in amorphous materials using limited simulation data. This method accurately predicts diffusion coefficients for gases like helium and methane in polymers.

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Area of Science:

Materials Science
Computational Chemistry
Physical Chemistry

Background:

Accurate calculation of gas diffusion in amorphous materials is crucial for understanding material properties.
Limited simulation data often poses a challenge for traditional methods.

Purpose of the Study:

To present a novel probabilistic protocol for calculating gas diffusivity.
To enable diffusivity calculations from restricted Monte Carlo and molecular dynamics data.

Main Methods:

Development of a probabilistic protocol.
Application of the protocol to calculate diffusion coefficients for specific gas-polymer systems.

Main Results:

Diffusion coefficients were calculated for helium and methane in polystyrene.
Diffusivity was determined for helium, neon, and methane in polysulfone isomers.
Calculated diffusion coefficients, down to 10(-9) cm2/s, showed good agreement with established methods and experimental data.

Conclusions:

The probabilistic protocol provides a reliable method for determining gas diffusivity.
The approach is effective even with limited simulation data.
This method enhances the study of gas transport in amorphous materials.