Reactive Ensemble Monte Carlo Simulations of Silica Polymerization That Yield Zeolites and Related Crystalline Microporous Structures

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Title:	Reactive Ensemble Monte Carlo Simulations of Silica Polymerization That Yield Zeolites and Related Crystalline Microporous Structures
Authors:	簡思佳;Chien, Szu-Chia;Auerbach, Scott M;Monson, Peter A
Contributors:	工學院化學工程與材料工程學系
Keywords:	crystal structure;crystallization;crystals;Gibbs free energy;hydrolysis;Monte Carlo method;nanoparticles;nanopores;phosphates;polymerization;porous media;silica gel;superoxide dismutase;X-radiation;X-ray diffraction;zeolites
Date:	2015-11-25
Issue Date:	2026-04-21 14:41:40 (UTC+8)
Publisher:	American Chemical Society
Abstract:	摘要： We have performed replica-exchange reaction ensemble Monte Carlo simulations to study the low-energy crystalline structures of a reactive model of silica. We have utilized a model of silica polymerization based on the reactive assembly of semiflexible tetrahedral units developed by us previously to reproduce silica bulk moduli as well as self-assembly of amorphous silica gels and nanoparticles. Our implementation of replica-exchange Monte Carlo involves simulating several system copies, each with its own value of the equilibrium constant controlling silica condensation/hydrolysis reactions, which are essential for building higher-order network structures and eventually crystals. These replica-exchange simulations were found to traverse energy landscapes from amorphous to crystalline phases, yielding the dense silica polymorphs α-cristobalite, β-cristobalite, and keatite, as well as the nanoporous silica materials SOD and EDI and nanoporous phosphates with DFT and ATT structures. Simulated crystal structures were confirmed by computing X-ray patterns for comparison with known XRD data. The behavior of this model opens the door to future simulation studies of the free energy barriers controlling these crystallization processes. 其他題名： J. Phys. Chem. C 出版者： American Chemical Society 出版日期： 2015-11-25 出處： Journal of physical chemistry. C, 2015-11, Vol.119 (47), p.26628-26635 資源來源： American Chemical Society Publications 版權： Copyright © 2015 American Chemical Society 識別號： ISSN: 1932-7447 識別號： ISSN: 1932-7455 識別號： EISSN: 1932-7455 識別號： DOI: 10.1021/acs.jpcc.5b09404
Appears in Collections:	[Department of Chemical and Materials Engineering] journal & Dissertation

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