[CCoE Notice] PhD Defense Ankur Agarwal Chemical Engineering

[UH Cullen College of Engineering]

Ph. D. dissertation defense of Ankur Agarwal

Department: Chemical and Biomolecular Engineering

Committee Chair: Prof. Jeremy C. Palmer

Date: December 1st, 2021

Time: 1 - 3 pm, CDT

Location: Zoom, https://urldefense.com/v3/__https://uh-edu-cougarnet.zoom.us/j/91700982826__;!!LkSTlj0I!C1uqtVMZmNkXFEPdVAKVEDeHwSCJ3CP2MXwjG8AbIvGqgbETc1R2uf-bK5Vmep2Ot_un2BtDS0eD5ht_n9ruSdcsev4$ 



Title: Molecular modelling of interfacial processes and mass transport in zeolites

Abstract

Zeolites are industrially attractive materials with wide-ranging applications from catalysis, separations, storage, and electronics. Material design ideal for a desired application requires apriori 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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