Arsenic in the water

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1

Dear all!

I have the following simulations problem: water solution of arsenic (As3/5+, Cl-) and interaction with carbon. So, I was trying to find an appropriate potential to model this situation and experience problems.

There are several questions:

  1. What potential/force field would be the reasonable choice to model arsenic-water-carbon system? My intentions is to use LJ.
  2. Can someone point, where to find parameters for the arsenic ions in the water? Main interest is As-water and As-carbon interactions.

Regards,
Kons.

2

Three solutions.

  1. Search the literature and use their parameters.

  2. Create your own potential based on first principle calculations or experiment data.

  3. Use first principle md if you have enough CPU time.

Best,
Yi

3

Dear all!

I have the following simulations problem: water solution of arsenic (As3/5+, Cl-) and interaction with carbon. So, I was trying to find an appropriate potential to model this situation and experience problems.

There are several questions:

  1. What potential/force field would be the reasonable choice to model arsenic-water-carbon system? My intentions is to use LJ.

That is not likely to work well. I doubt that there is any simple functional form that can handle systems like this. LJ plus charge only works ok for alkali ions. As will have some covalent interaction contributions and will require charge redistribution I.e. not pairwise additive interactions.

You likely will need to do some high level force model like ReaxFF or GAP.

  1. Can someone point, where to find parameters for the arsenic ions in the water? Main interest is As-water and As-carbon interactions.

Start looking at QM or QM/MM studies to learn about the chemistry of this kind of system.

…and start saving money for a supercomputer.

Axel