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Molecular Dynamics Analysis of Water Gas Shift Products Through DD3R

This research project focused on analyzing water gas shift products using molecular dynamics simulation software. The study investigated diffusion coefficients and equilibrium data for hydrogen, carbon monoxide, and carbon dioxide at various temperatures and pressures. The results showed that hydrogen exhibited greater permeance through Decadodecasil 3R and higher selectivity over carbon monoxide and carbon dioxide.

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Molecular Dynamics Analysis of Water Gas Shift Products Through DD3R

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  1. Molecular Dynamics Analysis of Water Gas Shift Products Through DD3RAnthony J. Huth, Graduate student, Department of Chemical and Materials EngineeringAdvisor: Prof. Vadim V. Guliants, University of Cincinnati • Technical accomplishments: • Applied optimization, molecular dynamics, and grand canonical Monte Carlo software in determining diffusion coefficients and equilibrium data. Major breakthroughs: Derived permeation and selectivity data for hydrogen, carbon monoxide and carbon dioxide of temperatures and pressures. It was determined that H2 has a greater permeance through Decadodecasil 3R and has a higher selectivity over CO and CO2. • PIRE Activities: • Attended CAMD Summer School • Other Efforts/Outreach: • Established connections with other graduate students using similar software.

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