BEGIN:VCALENDAR
VERSION:2.0
PRODID:icalendar-ruby
CALSCALE:GREGORIAN
X-WR-CALNAME:IMSE Seminar: "Atomistic Simulations to Advance Surface Scienc
 e"
X-WR-TIMEZONE:Central Time (US & Canada)
BEGIN:VEVENT
DTSTAMP:20260721T173857Z
UID:tag:localist.com\,2008:EventInstance_45579306419314
DTSTART:20240226T190000Z
DTEND:20240226T195000Z
DESCRIPTION:Dr. Susan B. Sinnott\, Professor and Head of the Department of 
 Materials Science and Engineering\, The Pennsylvania State University.\n\n
 Computational methods are useful tools in the investigation of atomic and 
 molecular dynamics and associated mechanisms at surfaces and interfaces. P
 hysics-based classical potentials are a class of computational method that
  is useful for use in classical atomistic simulations of systems made up o
 f thousands to many billions of atoms. These potentials consist of paramet
 erized functions that capture aspects of atomic and molecular interactions
  within these material systems. \n\n \n\nThe focus of this presentation is
  on the third-generation charge-optimized many body (COMB3) potential. COM
 B3 was developed to enable an atomic-scale description of systems that inc
 lude combinations of metallic\, ionic\, and covalent bonding under the sam
 e framework. The framework enables the system to determine the charge stat
 e of an atom or ion and manifest the physically appropriate type(s) and st
 rength of local bonding as a function of environment correctly and autonom
 ously. The framework further includes a combination of atomic-specific\, b
 ond-specific\, bond-angle-specific parameters\; the former is the same reg
 ardless of material\, and only new bond-specific and bond-angle-specific p
 arameters are required to extend existing elements to new compounds.  \n\n
  \n\nThis presentation will provide an overview of the COMB3 potential and
  illustrate its utility in the study of water-metal surface and nanopartic
 le interactions and the mechanisms associated with the growth of metal fil
 ms on metallic and oxide substrates.
GEO:38.648882;-90.302207
LOCATION:Stephen F. & Camilla T. Brauer Hall\, 12
SUMMARY:IMSE Seminar: "Atomistic Simulations to Advance Surface Science"
URL;VALUE=URI:https://happenings.washu.edu/event/imse_seminar_atomistic_sim
 ulations_to_advance_surface_science
CATEGORIES:Seminar/Colloquia
END:VEVENT
END:VCALENDAR