Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica

Jorge, Miguel and Gomes, Jose R. B. and Cordeiro, M. Natalia D. S. and Seaton, Nigel A. (2009) Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica. Journal of Physical Chemistry B, 113 (3). pp. 708-718. ISSN 1520-6106 (https://doi.org/10.1021/jp806686w)

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Abstract

We present results of detailed atomistic modeling of the early stages of the synthesis of periodic mesoporous silica using molecular dynamics. Our simulations lead to the proposal of a mechanism that validates several previous experimental and modeling studies and answers many controversial issues regarding the synthesis of mesoporous silicas. In particular, we show that anionic silicates interact very strongly with cationic surfactants and, significantly adsorb on the surface of micelles, displacing a fraction of previously bound bromide counterions. This induces an increase in micelle size and also enhances silica condensation at the micelle surface. The presence of larger silica aggregates in solution further promotes the growth of micelles and, by binding to surfactant molecules in different micelles, their aggregation. This work demonstrates the crucial role played by silica in influencing, by way of a cooperative templating mechanism, the structure of the eventual liquid-crystal phase, which in turn determines the structure of the porous material.

ORCID iDs

Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Gomes, Jose R. B., Cordeiro, M. Natalia D. S. and Seaton, Nigel A.;
  • Item type:Article
    ID code:42570
    Dates:
    Date
    Event
    22 January 2009
    Published
    31 December 2008
    Published Online
    Notes:This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry B, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jp806686w.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 15:42
    Last modified:11 Nov 2024 10:19
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42570
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