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SUMMARY:Towards Operando Modelling of Zeolites - Dr. Christopher Heard\, C
 harles University
DTSTART:20231120T110000Z
DTEND:20231120T120000Z
UID:TALK208018@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Zeolites are an important and well-studied class of porous ino
 rganic solids\, with widespread and diverse industrial applications. Their
  effective utilization and optimization requires an understanding of dynam
 ic solid-liquid processes occurring both at the surface and inside the por
 e system.\nIn this presentation I will discuss recent developments within 
 our group\, in which we aim to tackle the complexity and timescale problem
 s in modelling zeolites\, moving from first principles molecular dynamics 
 to the development of reactive\, tuneable neural network potentials with (
 up to) hybrid DFT quality. I will illustrate the importance of i) accelera
 ting zeolite simulations and ii) unbiased exploration of configuration spa
 ce\, with examples of cation (micro-)solvation\, spectroscopic characteriz
 ation\, chemistry at the water-silicate interface and global optimization 
 of heteroatom distributions for screening of potential new zeolites.\n
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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