[gmx-users] Diffusion coefficients

auryn_valemig auryn_valemig at libero.it
Tue Nov 27 12:35:42 CET 2007

Hi to everybody!
I wanted to ask to you your opinion...
I've computed the diffusion coefficient of a aqueous solution solution of Cd(2+) both with g_msd and g_velacc. I'have obtained a diff coeff of about 0.64 10^-5 cm^2/s and 0.71 10^-5 cm^2/s for two different water models (respectively SPC/E and TIP5P).
I wanted to compare my results with experimental values.
In the CRC handbook of chemistry and physics (pag 939) is reported for Cd^2+ a diffusion coefficient of 0.719 10^-5 cm^2/s but there is written:
1/2 Cd^2+. I think it means that the value of D is per unit of charge and  so that this value has to be multiplied by 2 but in other references I've found values of D similar to that one reported in the Handbook also for different ions without the specification 1/2. So I think that maybe there's an error in the handbook and the diffusion coefficients are not per unit of charge.
What do tou think????

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