[gmx-users] diffusion coefficient of oxygen molecule

Amit Choubey kgp.amit at gmail.com
Fri Mar 5 10:42:35 CET 2010


If i remember correctly SPC/E water might be worth trying. There is plenty
of research paper in this field. Try this paper


Also P,T coupling have effects on Diffusion Coeff.


On Fri, Mar 5, 2010 at 1:29 AM, Sunil Thapa <mephysik at yahoo.com> wrote:

> Respected experts
> I want to calculate the self diffusion cofficient of an oxygen molecule in
> water. The experimental value in the literature is found to be 2.5 x 10-9
> nm2/s at 1atm pressure (density 997) and 25. I have considered cut-off
> Lennard Jones interaction between water and oxygen. I want to reproduce this
> value. In your experience, which model of water would give the closer value.
> I have seen that the self diffusion of SPC and TIP4P waters are 3.8 units
> and 3.2 units whereas the actual value is 2.4 unit. For oxygen the bonding
> potential has been taken to be harmonic. Any knowledge of related literature
> would be helpful because I could not find by googling.
> Your idea will really help me.
> Neal
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