Ab initio molecular dynamics - Prace Training Portal

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OH pair correlation functionsGood correlation withhydronium concentration(hydronium is defined byusing OH cutoff of 1.25)The water molecules startloosing their meaning !!O-O coordination ca 1.HHHHProtons are getting very close to heavy atoms.
Free energy profiles for hydrogen.F(q) P(q) RTln max ( P(q))In acids the protons are verymobile, OHO barrier is around 1kJ/mol in the mixture simulation
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Ab initio molecular dynamics - Prace Training Portal

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