How can I determine the protonation state of a phosphorene sheet in acidic and neutral pH conditions?

12 December 2018 0 3K Report

Dear experts,

I am going to perform an MD simulation on a system including water and phosphorene sheet in different pH conditions (low and neutral pH). However, I do not know if the different pHs affect the structure of phosphorene or not.

would you mind helping me on this issue, please?

Best,

Farideh

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