Exact thermodynamics equation of state

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SUMMARY

The discussion centers on the application of molecular dynamics (MD) to calculate energy for ionic liquids using a specific equation of state. The formula presented is (du/dv)T + T(dp/dT)V = ptot, where 'u' represents conformational potential energy. There is a distinction made between potential energy and total internal energy, with the latter being defined as the total energy within a thermodynamic system. The participants emphasize the importance of correctly identifying which energy term to use in the equation for accurate results.

PREREQUISITES
  • Understanding of molecular dynamics (MD) simulations
  • Familiarity with thermodynamic principles and equations of state
  • Knowledge of potential energy vs. total internal energy concepts
  • Basic proficiency in ionic liquid properties and behavior
NEXT STEPS
  • Research the implications of using potential energy versus total internal energy in thermodynamic calculations
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This discussion is beneficial for researchers and practitioners in the fields of physical chemistry, materials science, and chemical engineering, particularly those working with molecular dynamics simulations and thermodynamic modeling of ionic liquids.

hosein
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
Firt T and V are constant signs( I am typing with cell phone in a bad situation, excuse me).
But the other article would call it total internal energy which means total energy in thermodynamic system.
As you know MD can produce potential energy and total energy, which one should I use for the above formula?
Best
 
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(du/dv)T + T(dp/dT)V = ptot
 

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