Hi everyone,
I'm working in a group that is focused on the diffusive proficiency of a new polymer material developed by my lab. We were hopeful to use some sort of simulation software for modeling purposes. However, we cannot decide between using using MD simulations and other modeling software like COMSOL and ANSYS. Do you guys think are MD simulations even worth tinkering with or should we still with the more popular engineering modeling software? Also what is really the difference between the two categories?
These are at two different scales. COMSOL would probably be enough and easier for flow properties. In MD you can further investigate molecular phenomenon.
It depends on what is it that you want to study in simulation, and the scale you want to look at it. If you really need to take account of electrons, as for chemical reactions, you might as well use ab initio simulations. If it is fine with you to simulate an atom as a (charged or not) sphere, go for MD, and so on. The idea is depicted quite clearly in the picture from the link.
The mechanisms of diffusion are routinely studied with MD, however, and there is a quantitative relation, the Einstein diffusion law, that allows relating the motion of the diffusing atom with the diffusivity (a macroscopic quantity),
= 6Dt.
Hope this helps.
http://mose.units.it/images/mcube1.jpg
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