Date: Sun, 7 Apr 2019 21:34:05 +0000
Hi Vinícius,
What I've been working on is the battery system, so I'm supposing that the cathode side has lower redox potential than the anode side, so that the cathode gets reduced by the anode (or anode gets oxidized by cathode). And a lot is happening in between, like the double layer near the electrodes, where the voltage (equivalently, redox potential) changes sharply. If we could assume different redox potential at different places in the system, we could possibly capture the chemistry at the interface, can we?
Best,
Zimin
De : Cruzeiro,Vinicius Wilian D [mailto:vwcruzeiro.ufl.edu]
Envoyé : 5 avril 2019 19:32
À : Feng, Zimin
Cc : AMBER Mailing List
Objet : Re: location related redox-potential?
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Hello Feng,
I would be glad to clarify that. I am a little confused with what you have in mind though: the redox potential is an external property from the system's point of view, so what exactly do you mean by "redox potential at different locations"? Could you explain what kind of applications you have in mind? It might be easier to understand this way.
Please see if this answers your question: the redox potential is proportional to the logarithm of the concentration of electrons in solution (see more details at https://aip.scitation.org/doi/10.1063/1.5027379 ). In our implementation this concentration is assumed to be uniform, however, the user can perform multiple simulations at different values of redox potential.
I hope this helps and please let me know if you have any questions further,
All the best,
Vinícius Wilian D. Cruzeiro
PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States
Voice: +1(352)846-1633
________________________________
From: Feng, Zimin <Feng.Zimin.hydro.qc.ca>
Sent: Friday, April 5, 2019 12:15 PM
To: Cruzeiro,Vinicius Wilian D
Cc: AMBER Mailing List
Subject: location related redox-potential?
Hello Vinícius,
Would it be straightforward to program the CEMD so that we could have different redox potential at different locations?
I saw the x: global position array was passed to cnsteinit but wasn't used.
Regards,
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Zimin Feng
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