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

<strong>The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis</strong> Daniel T. Bregante,¹ Matthew Chan,¹ Jun Zhi Tan,¹ E. Zeynep Ayla,¹ Christopher P. Nicholas,^2,3 Diwakar Shukla,¹ and David W. Flaherty^1,* <em>¹</em><em>Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61802</em> <em>²</em><em>Exploratory Materials and Catalysis Research, Honeywell UOP, Des Plaines, IL 60016</em> <em>³</em><em>C₂P Sciences L3C, Evanston, IL 60202</em> ^*Corresponding Author: [e-mail] Molecular dynamics simulations for zeolite framework studied in "<strong>The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis". </strong> Repository contains 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.