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SUMMARY:Computational chemistry methods in understanding the properties of
  porous materials
DTSTART;VALUE=DATE-TIME:20211203T123000Z
DTEND;VALUE=DATE-TIME:20211203T130000Z
DTSTAMP;VALUE=DATE-TIME:20260711T090129Z
UID:indico-contribution-1521@events.chpc.ac.za
DESCRIPTION:Speakers: Catharine Esterhuysen (Department of Chemistry and P
 olymer Science\, Stellenbosch University)\nIntermolecular interactions pla
 y a fundamentally important role in the properties of solid materials. For
  instance\, molecules ("guests") are taken up into porous materials ("host
 s") as a result of the interactions between these species\, while the mann
 er in which they interact has an influence on the sorption ability of the 
 porous material. Several examples from our work will be used to show that 
 calculations performed using the CHPC's computational facility allow us to
  explain the role that intermolecular interactions play in the unusual sor
 ption properties of various porous compounds. For instance\, the interacti
 ons between carbon dioxide and a host porous metal-organic framework yield
  anomalous sorption isotherms that can be explained by the electrostatic i
 nteractions between host and guest.[1] This can be extended to study mixtu
 res of gases\, where CO2 and N2 interact differently with the frameworks\,
  leading to non-ideal sorption behaviour that influences the ability of a 
 porous compound to separate CO2 from N2.[2] Molecular dynamics calculation
 s and in combination with simulation of sorption isotherms using the BioVi
 a MaterialsStudio suite available through the CHPC can hence be used to id
 entify materials that will yield superior gas separation compounds.  \n \n
 [1] Bezuidenhout\, C. X.\; Smith\, V. J.\; Bhatt\, P. M.\; Esterhuysen\, C
 .\; Barbour\, L. J. Angew. Chem. Int. Ed. 2015\, 54\, 2079–2083.\n[2] Co
 standius\, A. J.\; Barbour\, L. J.\; Esterhuysen\, C. In preparation.\n\nh
 ttps://events.chpc.ac.za/event/98/contributions/1521/
LOCATION:
URL:https://events.chpc.ac.za/event/98/contributions/1521/
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