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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: arli21 on November 01, 2019, 02:37:12 PM

Title: Molecular Dynamics - Diffusion
Post by: arli21 on November 01, 2019, 02:37:12 PM

Hello,
I want to perform a MD simulation of diffusion of a tritiated water in salt water, but I am a newbie in this domain (although I'm familiar with computers and Linux). I found some documentation about Tinker, is this software good for my needs?
Where could I find resources for using it since I never used molecular dynamics software?

I would like to be able to visualize the trajectory of the molecules of my liquid, and compute the diffusion coefficient.

Thanks for your *delete me*

Title: Re: Molecular Dynamics - Diffusion
Post by: Enthalpy on November 07, 2019, 09:37:20 AM

For the bad accuracy that you will obtain (or not) from a piece of software, you can comfortably misuse for tritiated water the diffusion coefficient of water or deuteriated water. At most, corrected by a nearly-one coefficient like sqrt(18/22).

Have you already checked if the exchange of hydrogen ions is a significant contribution? A molecular dynamics simulation would not tell this. (In sweet water I suppose it's negligible, but the effect of salt is unclear to me).