[gmx-users] diffusion coefficient of oxygen molecule

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


Hi,

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

http://pubs.acs.org/doi/abs/10.1021/jp003020w

Also P,T coupling have effects on Diffusion Coeff.


amit

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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