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SUMMARY:Solvation Across Length Scales: A Classical Density Functional The
 ory - Anna Bui\, University of Cambridge
DTSTART:20231108T150000Z
DTEND:20231108T153000Z
UID:TALK204673@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The holy grail of multiscale modelling is to use the results f
 rom 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 cl
 assical density functional theory that faithfully describe solvation behav
 iour of nonpolar solutes across length scales. We will demonstrate the suc
 cess (and shortcomings) of our approach not only for solvents described wi
 th classical force fields but also for an ab initio representation of liqu
 id water. Our work provides a route to accurate solvation structure and th
 ermodynamics at larger length scales without the need of extensive compute
 r simulations.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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