[Physics] Calculating internal energy of formation

combustioncomputational physicsphysical-chemistrythermodynamics

I'm working on some code to simulate combustion at constant volume instead of constant pressure and I need to calculate the internal energy of formation for the species involved because I can only find the enthalpy of formation. I'm thinking of doing it this way:

  1. Simulate the formation reaction at constant pressure in whichever direction is exothermic and let it expand.
  2. Use the isentropic relations to compress the products back to the original volume isentropically.
  3. Find the internal energy of the products by integrating $C_V$ numerically from $298~\mathrm{K}$ to whatever temperature results from the isentropic compression.

Is this the right way to do this and/or is there a simpler way? I'm doing this all numerically so I can account for changing specific heats. Thanks.

Best Answer

Not sure if this is correct. Reaction rate is temperature dependent. If you change constant volume to constant pressure, the predicted temperature will be much lower. So is the reaction rate.

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