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SUMMARY:Crumbling Crystals - Niamh O'Neill\, University of Cambridge
DTSTART:20230315T150000Z
DTEND:20230315T153000Z
UID:TALK194101@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Life on Earth depends upon the dissolution of ionic salts in w
 ater\, particularly NaCl. However\, an atomistic scale understanding of th
 e process remains elusive. Simulations lend themselves conveniently to stu
 dying dissolution since they provide the spatio-temporal resolution that c
 an be difficult to obtain experimentally. Nevertheless\, the complexity of
  various inter- and intra-molecular interactions require careful treatment
  and long time scale simulations\, both of which are typically hindered by
  computational expense. Here\, we use advances in machine learning potenti
 al methodology to resolve for the first time at an ab initio level of theo
 ry the dissolution mechanism of NaCl in water.\nThe picture that emerges i
 s that of a steady ion-wise unwrapping of the crystal preceding its rapid 
 disintegration\, reminiscent of crumbling. The onset of crumbling can be e
 xplained by a strong increase in the ratio of the surface to volume of the
  crystal. Overall\, dissolution is comprised of a series of highly dynamic
 al microscopic sub-processes\, resulting in an inherently stochastic mecha
 nism. These atomistic level insights now pave the way for a general unders
 tanding of dissolution mechanisms in other crystals\, and the methodology 
 is primed for more complex systems of recent interest such as water/salt i
 nterfaces under flow and salt crystals under confinement.\n
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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