Hello all, I am trying to find the enthalpy of vaporization for 7 types of alcohols to try to compare to experimental values. I have all of them simulated to equilibrium and I can use g_energy to view the Total Energy (both kinetic and potential). In order for me to find the enthalpy of vaporization, is it as simple as just running the NPT script again and changing the temperature to that of its boiling point and 1 degree K over that? Would it just be the difference between the enthalpy at boiling pt and 1 degree past boiling?
If anyone could possibly lead me in the right direction I would greatly appreciate it. Thanks for your help. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: fabian.castebla...@gmail.com
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