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Old Oct 14th 2017, 09:45 PM   #1
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Exact thermodynamic equation of state

Dear all,
I am using molecular dynamics to calculate energy for ionic liquid. In the article that is proposed equation of state that I want to use, the author would call the energy in the following formula(u) conformational(potential energy):
(du/dv)T + T(dp/dT)V = ptot

But the other article would call it total internal energy which means total energy in the thermodynamic system.
As you know MD can produce potential energy and total energy, which one should I use for the above formula?
Best

Last edited by Geraili; Oct 15th 2017 at 07:27 AM.
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Old Oct 15th 2017, 02:19 AM   #2
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( I am typing with cell phone in a bad situation, excuse me).
If you can't take the bother to make your question plain, why should anyone bother to sort it out for you?
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Old Oct 15th 2017, 04:32 AM   #3
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I edited them.
Sorry

Last edited by Geraili; Oct 15th 2017 at 07:28 AM.
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Old Oct 17th 2017, 03:52 PM   #4
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It might help if you posted the definitions of the various terms in your equation.
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