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Diffusive Characteristics of Water Gas Shift Products in DD3R: Molecular Dynamics Analysis

Explore the diffusive characteristics of products in the water gas shift reaction in Decadocasil-3R (DD3R) through molecular dynamics analysis. Results show high flux and selectivity for hydrogen over CO and CO2, making DD3R ideal for experimental analysis across temperatures. Approach includes determining self-diffusivities, generating isotherms, and creating a model for separation and permeation behaviors.

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Diffusive Characteristics of Water Gas Shift Products in DD3R: Molecular Dynamics Analysis

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  1. Anthony J. Huth Department of Chemical and Materials Engineering University of Cincinnati Research Goal: Study the diffusive characteristics products of the water gas shift reaction in Decadocasil 3R (DD3R). Payoff: Determine the permeation and separation characteristics of hydrogen over carbon monoxide and carbon dioxide. Molecular Dynamics Analysis of Water Gas Shift Products Through DD3R Figure 1. Self diffusion of hydrogen molecule in DD3R unit cell. • Results: • Hydrogen has higher flux through DD3R than CO and CO2. • DD3R has a high selectivity for hydrogen over CO and CO2. • DD3R is a quality candidate for further experimental analysis at various temperatures. Approach: Determine the self-diffusivities of H2, CO and CO2 in DD3R using molecular dynamics software. Generate isotherms of of H2, CO and CO2 ranging from 293K to 800K using grand canonical monte carlo software. Create a model to determine separation and permeation behaviors.

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