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Thermodynamics Simulation Task

This document provides instructions for a coursework assignment on calculating vapor-liquid coexistence curves for a water-ethanol system using GROMACS. Students are asked to implement specific force fields for water and ethanol, find vapor pressure data from literature, prepare systems with different water-ethanol compositions, run simulations in the NVT ensemble at varying temperatures to calculate densities, plot results on an experimental phase diagram, and discuss if simulations match experiments and if water and ethanol can be separated by distillation.

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85 views2 pages

Thermodynamics Simulation Task

This document provides instructions for a coursework assignment on calculating vapor-liquid coexistence curves for a water-ethanol system using GROMACS. Students are asked to implement specific force fields for water and ethanol, find vapor pressure data from literature, prepare systems with different water-ethanol compositions, run simulations in the NVT ensemble at varying temperatures to calculate densities, plot results on an experimental phase diagram, and discuss if simulations match experiments and if water and ethanol can be separated by distillation.

Uploaded by

Malaak_w
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Molecular Thermodynamics

Coursework 01
Due November 1st, 2016

Using GROMACS, calculate vapor-liquid coexistence corves for a system composed of


water and ethanol:
1. Implement the TIP4P/2005 model for water
2. Implement the OPLS force field for ethanol
3. For TIP4P/2005 water, find from literature the predicted vapor pressure
4. For OPLS ethanol, find from literature the predicted vapor pressure
5. Each group chooses one of the following scenarios:
a. Prepare one system containing 90% ethanol and 10% water (molecular
composition)
b. Prepare one system containing 80% ethanol and 20% water (molecular
composition)
c. Prepare one system containing 70% ethanol and 30% water (molecular
composition)
d. Prepare one system containing 40% ethanol and 60% water (molecular
composition)
e. Prepare one system containing 20% ethanol and 80% water (molecular
composition)
6. For the system chosen in point 5:
a. Prepare a liquid slab surrounded by vacuum
b. Initiate the simulations in the NVT ensemble
c. Initiate the simulations at 330 K and calculate the molecular densities for
both water and ethanol along the direction perpendicular to the liquid slab
d. Conduct simulations at increasing T from 330, 340, 350, , to 400 K
e. For each temperature calculate the density of the liquid phase in equilibrium
with the corresponding vapor phase

7. Plot the results from your simulations on top of an experimental VLE phase diagram
for the water-ethanol binary mixture (find it in the literature)
8. Discuss the results in terms of whether the simulations are able to reproduce the
experiments. If not, do you think it is because of the force fields, or because of the
algorithms? Substantiate your answer.
9. Can water and ethanol be separated using conventional distillation? Why?

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