[gmx-users] Re: diffusion coefficient of oxygen molecule

[Vitaly V. Chaban]

> 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

Many guys enjoy SPCE. Its diffusion constant is lower than those of
the models you mentioned, if I'm not mistaken.


-- 
Vitaly V. Chaban, Ph.D.
http://www-rmn.univer.kharkov.ua/chaban.html