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<span style="font-family:"Calibri",sans-serif; color:#002451">Ph. D. dissertation defense of Ankur Agarwal</span><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Department: Chemical and Biomolecular Engineering</span><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Committee Chair: Prof. Jeremy C. Palmer</span><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Date: December 1st, 2021</span><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Time: 1 - 3 pm, CDT</span><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Location: Zoom, <a href="https://urldefense.com/v3/__https://uh-edu-cougarnet.zoom.us/j/91700982826__;!!LkSTlj0I!C1uqtVMZmNkXFEPdVAKVEDeHwSCJ3CP2MXwjG8AbIvGqgbETc1R2uf-bK5Vmep2Ot_un2BtDS0eD5ht_n9ruSdcsev4$" target="_blank" id="LPNoLPOWALinkPreview"><span style="background:white">https://uh-edu-cougarnet.zoom.us/j/91700982826</span></a></span><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Title: Molecular modelling of interfacial processes and mass transport in zeolites</span><span style="color:black"></span></p>
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<u><span style="font-family:"Calibri",sans-serif; color:#002451">Abstract</span></u><span style="font-family:"Calibri",sans-serif; color:black"></span></p>
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<span style="font-family:"Calibri",sans-serif; color:#002451">Zeolites are industrially attractive materials with wide-ranging applications from catalysis, separations, storage, and electronics. Material design ideal for a desired application requires
<i>apriori</i> understanding of the material and its interactions with the species involved to predict performance metrics. In this work, we focus on mass transport applications of zeolites and use computer simulations to aid experiments in developing a rational
understanding of the interfacial and intra-crystalline processes ubiquitous during zeolite synthesis and their mass transport applications. Specifically, we show how molecular simulations can be used for crystal habit prediction to design zeolites with reduced
mass transport limitations with growth modifiers, characterize the mass transport dependence on crystal shape, elucidate the transport selectivity imposed by the intra-crystalline pore architecture, and illuminate the behavior of solvent at external crystal
surfaces for zeolite application in aqueous conditions. Collectively, these findings provide fundamental understanding and mechanistic insight into the processes involved, thereby suggesting guide rules for molecular and material design for future applications.
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