molecular dynamics

[Molecular Dynamics]

dear freinds
does every body know how can i directly calculate interfacial energy
during solidification in molecular dynamics.I mean what procedure i
should folllow to calc gama(interfacial free energy)?
best regards
bahman

[Evgenii Rudnyi]

> does every body know how can i directly calculate interfacial energy
> during solidification in molecular dynamics.I mean what procedure i
> should folllow to calc gama(interfacial free energy)?

I would say that CCL http://www.ccl.net/ is a more appropriate list for
such a question.

The main problem is that when you simulate two phases with molecular
dynamics, then because of limited number of atoms the interface will be
dominant in the simulation - see slide 15 in

http://evgenii.rudnyi.ru/doc/teaching/md/md9.pdf

This means that simulation results may not be adequate. It is a good idea
look at what other people do, for example

http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/2005/109/i38/abs/jp0530754.html

If you search on Google

interfacial free energy molecular dynamics

then you will see more paper. However the best is to run such a search on
Web of Science.

Good luck,

Evgenii