Materials Research Laboratory

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Materials Science and Engineering Colloquium

Event Type
Seminar/Symposium
Sponsor
Materials Science and Engineering Department
Date
Sep 28, 2020   4:00 pm  
Speaker
Susan Sinnott, Department of Materials Science and Engineering, Department of Chemistry, Penn State University at University Park
Views
16
Originating Calendar
MatSE Seminars

"Computational Approaches for Material Design and Discovery"

 

As two-dimensional material become more prolific it is increasingly clear the way in which their properties strongly depend on composition, defects, and surface structure. Computational methods at the level of first-principles density functional theory calculations and atomic-scale simulations can quantify these dependencies in a way that is highly complementary to experimental data. Here, computational methods are used to investigate the structure-property dependence of two-dimensional MXenes and carbon-doped metal dichalcogenides. The computational predictions are compared to experimental data to advance design of two-dimensional materials. This presentation will additionally address the optimization of porous materials for acid gas adsorption using state-of-the-art reactive potentials and classical atomistic simulations.

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