[Towhee-users] Problem calculating heat capacity in Towhee

[William K. <wil...@gm...>]

The formula given in the towhee output for calculation of heat capacity
(T^2<H^2>-<H>^2) does not seem to have correct dimensions. The corrected
forms suggest:

C_p=(<H^2>-<H>^2)/(T^2*k_b)

C_v=(<U^2>-<U>^2)/(T^2*k_b)

I wonder if anybody had checked on this in the corresponding calculating
subroutines in the code. Also, I was comparing the experimental values for
the heat capacity (C_p, C_v) for pure methane with the corresponding values
obtained from the towhee code and the two values differ significantly. For
example at T=100(K), P=100(KPa) , C_p= 54.672 (J/K*mol) from experiment and
C_p= 0.1221E+4 (J/K*mol) from towhee). Any suggestions?