Integrated Simulation System for Soft Materials.

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

First by getting concentration distribution of each molecule from a dynamic mean field engine such as SUSHI, the molecular dynamics engine COGNAC is used to create a default molecular orientation. Then we can evaluate low molecular adsorption, penetration, and diffusion behavior. Click here to see an animation [430K]

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)