Molecular modelling techniques such has Density Functional Theory (DFT) and molecular dynamics (MD) are ubiquitous to developing fundamental understanding of the catalytic processes. Catalysis is an important process in the oil and gas industry used extensively for production of fuels and chemicals. In this talk, Nishant Sinha. discusses one such case study where the catalytic process for conversion of acetylene to ethylene is modelled using molecular modelling tools. See how molecular modelling can help elucidate the pathways that can exist in these reactions and predict the selectivity to various products. Molecular modelling can help scientists to design catalysts with improved activity and selectivity.

Nishant Sinha Ph.D. is from Shell India Markets Pvt. Ltd.

This video is a replay from the BIOVIA Conference.  

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Watch this 18 minute video.