Computational Investigations of Surface Adsorption for Improving Catalysts
Additional Funding Sources
We would like to acknowledge high-performance computing support of the R2 compute cluster (DOI: 10.18122/B2S41H) provided by Boise State University’s Research Computing Department. This work used the computing resources supported by Boise State College of Engineering Information Technology services. The authors gratefully acknowledge sponsorship through the Laboratory Directed Research and Development (LDRD) program of the Idaho National Laboratory.
Presentation Date
7-2018
Abstract
In this work we develop computational tools for initializing and performing molecular simulations of organic molecules in the presence of catalysts. Specifically, our work enables the adsorption of organic molecules including ethane and ethylene on the M1 catalyst to be investigated as a function of temperature. This work provides capabilities for understanding which surface modifiers may energetically stabilize the catalyst while not hindering catalyst stability.
Computational Investigations of Surface Adsorption for Improving Catalysts
In this work we develop computational tools for initializing and performing molecular simulations of organic molecules in the presence of catalysts. Specifically, our work enables the adsorption of organic molecules including ethane and ethylene on the M1 catalyst to be investigated as a function of temperature. This work provides capabilities for understanding which surface modifiers may energetically stabilize the catalyst while not hindering catalyst stability.
Comments
W5