Full Atomistic MD
Small molecule penetration / diffusion / adsorption
Materials Science

Gas Permeability Analysis

It is important to understand and control the gas barrier properties of oxygen, nitrogen, and water for uses in plastic materials such as those used in containers and packing. OCTA, which is based on MD, can be used to evaluate permeability behavior of gas molecules within polymers by considering the relationship between polymers and gas movement.

First, by obtaining the concentration distribution of each molecule from a dynamic mean field engine such as SUSHI, the MD engine COGNAC is used to create a default molecular orientation. We then evaluate low molecular adsorption, penetration, and diffusion behavior.

Permeability analysis of water into a polymer

  • Reference
  • Molecular Simulation Experiments on Moisture Absorption Properties of Seals for Electronics 55th Annual Meeting of the Society of Polymer Science, Nagoya, May 24-26, 2006 (1 Pd 104)

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