What is it about?

We use a cavity-based method to calculate the relative solubility of large molecules in dense liquids. Usually computer simulations struggle with these types of systems as the atoms in the simulation overlap which causes an extremely high energy. We avoid this problem by first growing a cavity in the solvent, then inserting the molecule, before shrinking the cavity. This work increases the accuracy and efficiency of the original method developed by our group.

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Why is it important?

The solubility of large molecules is important for a range of industries including the pharmaceutical and oil/gas industries. However, it is not always straightforward to measure, either experimentally or by theoretical methods. The method employed here is simple to implement in freely available software and can provide a robust way to measure the relative solubility.


This article came out of a struggle to get the method to work with the desired system. The method employed is conceptually simple, however it turned out that there were a lot more subtleties involved. With this work, I hope that in the near future computer calculations like this will be routinely used in R&D settings.

Dr Charlie Wand
University of Exeter

Read the Original

This page is a summary of: Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials, The Journal of Chemical Physics, July 2018, American Institute of Physics,
DOI: 10.1063/1.5036963.
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