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SUMMARY:Multiscale Hydrophobicity in Complex Geometries - Dr Alex Epstein\
 , University of Cambridge
DTSTART:20251112T143000Z
DTEND:20251112T153000Z
UID:TALK232603@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Hydrophobic forces are ubiquitous in nature and have applicati
 ons in a broad range of fields\, from desalination to drug design1. Despit
 e this ubiquity\, there are still fundamental gaps in our understanding of
  the multiscale nature of the hydrophobic interaction. While detailed expe
 rimental studies have been performed\, such as through atomic force micros
 copy\, it remains challenging to connect experimental observations to an a
 tomistic model of the solvent2. This challenge is especially relevant as a
  function of surface topography\, as surface features affecting hydrophobi
 city range from 10s-100s of nanometers and thus atomistic molecular dynami
 cs simulations cannot capture the molecular level origins of the differing
  hydrophobic interactions. Instead of the typical molecular dynamics appro
 ach\, we use recent advancements in classical density functional theory (c
 DFT)3 to understand how surface curvature and shape affect solvent structu
 re and hydrophobic interactions. In this seminar\, I will discuss multisca
 le modeling of water in complex systems up to 100s of nanometers via an im
 plementation of cDFT in three-dimensional systems with arbitrary geometrie
 s.\n \nReferences\n\n[1] B. J. Berne\, J.D. Weeks\, and R. Zhou\, Annu. Re
 v. Phys. Chem. 2009\, 60 (1)\, 85–103.\n[2] R. Garcia\, ACS Nano 2023\, 
 17 (1)\, 51–69.\n[3] A.T. Bui and S.J. Cox\, J. Chem. Phys. 2024\, 161 (
 10)\, 104103.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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