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VLE simulation.

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gandhiforbes
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8 years 5 days ago #107 by gandhiforbes

Hello Sir,
I am trying to study the VLE of simple organic molecule such as methanol, ethanol using two simulation box approach.
My question is: how to decide the simulation box length for liquid phase and vapor phase?

Thanks
Anand

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ryangmullen
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8 years 5 days ago #108 by ryangmullen

For the vapor phase, the ideal gas law should give you a good first approximation at low pressures: V = N kB T / P

For the liquid phase, you can start at an experimental density, V = N / p.expt

The size of each box will then fluctuate over the course of the simulation to the correct size for your model.

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gandhiforbes
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8 years 4 days ago #109 by gandhiforbes

Thanks for the reply!

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