On 11/1/12 5:49 PM, Ali Alizadeh wrote:
Dear All usres
I have a system that contains water , methane and propane in 240 k and 300
bar,
My simulation box is rectangular .
Water film is in middle of my box. Methane and propane is around it.
I have a problem, my methane and propane molecules do not diffuse in water
film(even my methane molecules),
I do simulation, 30 nano second
methane molecules = 834
propane molecules = 92
water molecules = 1656
These links is related to md.mdp and .mdp for energy minimization
http://trainbit.com/files/1132999884/md.mdp
http://trainbit.com/files/2132999884/minim.mdp
The permissions on your files are set such that no one else can view them.
Why would you expect your alkanes to dissolve in water? The solubility of
methane is very small (roughly 0.02 g/kg of water at 25 C, or about 0.0014 M).
Given this information, in your very small system, basically no methane
molecules would ever partition into the water layer. I didn't do the
back-of-the-envelope calculations for propane, but you get the idea.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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