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Solvation Across Length Scales: A Classical Density Functional Theory

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If you have a question about this talk, please contact Lisa Masters.

1st Year PhD Report

The holy grail of multiscale modelling is to use the results from the Schrödinger equation to predict phenomenology on time and length scales that far exceed typical microscopic relaxation times and molecular correlation lengths. In this work, we present a new approach rooted in classical density functional theory that faithfully describe solvation behaviour of nonpolar solutes across length scales. We will demonstrate the success (and shortcomings) of our approach not only for solvents described with classical force fields but also for an ab initio representation of liquid water. Our work provides a route to accurate solvation structure and thermodynamics at larger length scales without the need of extensive computer simulations.

This talk is part of the Theory - Chemistry Research Interest Group series.

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