The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis

<p><strong>The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis</strong></p> <p>Daniel T. Bregante,¹ Matthew Chan,¹ Jun Zhi Tan,¹ E. Zeynep Ayla,¹ Christopher P. Nicholas,^2,3&nbsp;Diwakar Shukla,¹ and David W. Flaherty^1,*</p> <p><em>¹</em><em>Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61802</em></p> <p><em>²</em><em>Exploratory Materials and Catalysis Research, Honeywell UOP, Des Plaines, IL 60016</em></p> <p><em>³</em><em>C₂P Sciences L3C, Evanston, IL 60202</em></p> <p>^*Corresponding Author: dwflhrty@illinois.edu</p> <p>&nbsp;</p> <p>Molecular dynamics simulations for zeolite framework studied in &quot;<strong>The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis&quot;.&nbsp;</strong></p> <p>Repository contains&nbsp;the last 100 nanoseconds of classical molecular dynamics equilibration, <em>ab initio</em> molecular dynamics trajectories, initial and final simulated zeolite structures, and scripts used for analyzing MD trajectories.&nbsp;</p>