Author Topic: Heat Capacity (MC-NPT)  (Read 613 times)

Pezhman Zarabadi-Poor

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Heat Capacity (MC-NPT)
« on: March 30, 2018, 02:59:33 PM »
Dear All,

I am wondering if you may provide me documentation about the theory behind the printed heat capacity in RASPA output entitled with MC-NPT while simulating gas adsorption isotherms through GCMC approach.

Thank you in advance.

My best regards,
Pezhman

David Dubbeldam

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Re: Heat Capacity (MC-NPT)
« Reply #1 on: March 30, 2018, 04:25:45 PM »
If I am not mistaken (but check carefully) it is identical to e.g. the equation 10 from the paper: "Nested sampling in the canonical ensemble: Direct calculation of the partition function from NVT trajectories", S. Nielsen, The Journal of Chemical Physics 139, 124104 (2013); doi: 10.1063/1.4821761
There are however many different formulas published for the heat capacity.