How can I calculate binodal line T-V with simulation result?

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SUMMARY

The discussion focuses on calculating the binodal line for a phase diagram of temperature versus volume (T-V) using NVT simulations. Key references include the works of Carlos Vega on phase diagrams using classical potentials, and David Kofke for general theory and numerical issues. The construction of the binodal line typically requires multiple simulations across the entire phase diagram, though some methods allow for its construction using a single simulation, as discussed by Sidney Yip and Antonelli. For a comprehensive overview, the text "Understanding Molecular Simulation" is recommended.

PREREQUISITES
  • NVT simulation methodology
  • Understanding of phase diagrams
  • Familiarity with classical potentials
  • Knowledge of coexistence lines in thermodynamics
NEXT STEPS
  • Research the works of Carlos Vega on phase diagrams
  • Study David Kofke's contributions to numerical methods in phase diagram calculations
  • Examine the methods proposed by Sidney Yip and Antonelli for constructing coexistence lines
  • Read "Understanding Molecular Simulation" for a comprehensive overview of molecular simulation techniques
USEFUL FOR

This discussion is beneficial for researchers and practitioners in computational chemistry, particularly those involved in molecular simulations and phase diagram analysis.

quin
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Hi all
I am running a NVT simulation for some structure and want to draw the phase diagram for T vs V.
In my code I set some special value for temperature and also for volume. Also I have the analytic formula for my interaction potential.
But I don't know how I can draw the binodal line for phase diagram.
Would you please help me with this issue?
Thanks for your favor.
 
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This is not a simple question that can be answered in a forum post. Best thing is to consult literature about computing phase diagrams using atomistic simulation. The work of Carlos Vega et al focuses on the phase diagram of water using classical potentials. Consult some of his work. For the general theory and numerical issues consult the work of David Kofke.

Also notice that this construction usually requires multiple simulations spanning the whole phase diagram for all possible phases. So this is usually a thorough work. However, I have vague memory of few papers that discuss possible methods to construct the coexistense line for two phases using a single simulation. Check the work of Sidney Yip and Antonelli on this matter.

You might also find a concise summary of the whole topic in the text "understanding moleculer simulation"
https://www.amazon.com/dp/0122673514/?tag=pfamazon01-20
 

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