But what I got is about 0.2 or so.Ĭould anyone help me fix it right? I think the problem should be in the formula of variable cp. The value of Cp should be 4.184kJ/kgK for water at 300K&1atm. These data include the following: Joule-Thomson coefficient. Hesss law allows us to calculate the unknown enthalpy change of any reaction, provided we can represent it in terms of enthalpy changes that we do know. Variable cp equal (f_3-f_2^2)/NA/kB/T/T/18 # kJ/kgK (I removed dollar sign for simplicity) Variable h equal abs(enthalpy)*4184/900 # J/mol Here is my related LAMMPS commands, (my system has 900 water molecules) I guess the main reason is the unit conversion process during calculation. However, I just cannot get the right results. Based on the above equation, I wrote my own LAMMPS commands to calculate Cp of water at 300K&1atm.
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