New Developments in Computational Catalysis II: Adsorption and Systems at Non-Ideal Conditions
AIChE Annual Meeting
Catalysis and Reaction Engineering Division (20)
Wednesday, November 18, 2020 - 8:00am to 9:00am
Electronic structure calculations are widely used to predict and characterize properties of catalysts and chemical reaction mechanisms. This session solicits contributions that utilize or develop new approaches to address shortcomings in the current state of the art, improving upon the predictive ability of computational methods. Examples include enhancements to methods such as density functional theory (e.g. functional development); creation of novel/improved catalyst models; multi-scale approaches; approaches to interpret large quantities of computational data; novel approaches for modeling multiphase interfaces and amorphous materials; methods that reduce computational cost. Studies employing existing methodology for novel catalysts/chemistries are not appropriate for this session.
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