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

In summary, the conversation discusses the topic of drawing a phase diagram for a NVT simulation, with the speaker mentioning their use of special values for temperature and volume and an analytic formula for their interaction potential. They express uncertainty about how to draw the binodal line and ask for help. The responder suggests consulting literature on the topic, specifically mentioning the work of Carlos Vega, David Kofke, Sidney Yip, and Antonelli, and recommends the book "Understanding Molecular Simulation" as a comprehensive resource. They also mention that constructing a phase diagram typically requires multiple simulations.
  • #1
quin
50
0
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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  • #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/dp/0122673514/?tag=pfamazon01-20
 

1. How do I determine the binodal line T-V from simulation results?

The binodal line T-V can be determined by plotting the temperature versus volume data from the simulation results and identifying the point at which the slope of the curve changes sign. This point indicates the temperature and volume at which the liquid and vapor phases are in equilibrium, and thus represents the binodal line.

2. Can I use any simulation method to calculate the binodal line T-V?

Yes, any simulation method that can accurately model the behavior of the system at different temperatures and volumes can be used to calculate the binodal line T-V. Some commonly used simulation methods include Monte Carlo simulations and molecular dynamics simulations.

3. Is it necessary to use experimental data to calculate the binodal line T-V?

No, it is not necessary to use experimental data to calculate the binodal line T-V. Simulation results can be used to accurately determine the binodal line without the need for experimental data. However, using experimental data can help validate the simulation results.

4. How can I ensure the accuracy of my binodal line T-V calculation?

The accuracy of the binodal line T-V calculation can be ensured by using a reliable simulation method and carefully analyzing the results. It is also important to consider the limitations and assumptions of the simulation method being used.

5. What factors can affect the accuracy of the binodal line T-V calculation?

The accuracy of the binodal line T-V calculation can be affected by several factors, such as the choice of simulation method, the size and complexity of the system, and the accuracy of the input parameters. It is important to carefully consider and account for these factors in order to obtain accurate results.

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