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

  1. Nov 21, 2015 #1
    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 dont know how I can draw the binodal line for phase diagram.
    Would you please help me with this issue?
    Thanks for your favor.
     
  2. jcsd
  3. Nov 23, 2015 #2
    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/Understanding-Molecular-Simulation-Second-Edition/dp/0122673514
     
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