Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas

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Jorge, Miguel and Gomes, Jose R. B. and D. S. Cordeiro, M. Natalia and Seaton, Nigel A. (2007) Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas. Journal of the American Chemical Society, 129 (50). pp. 15414-15415. ISSN 1520-5126 (https://doi.org/10.1021/ja075070l)

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Abstract

Understanding the synthesis of periodic mesoporous silica (PMS) is crucial for a more efficient use of these materials and is a necessary first step toward a rational design strategy for the templated synthesis of porous solids. In this paper, the early stages of the synthesis process of PMS materials are simulated directly by molecular dynamics, using realistic atomistic models. It is the first time that such computationally demanding calculations have been attempted. By comparing the self-assembly of cationic surfactants in the presence and absence of silicates, we are able to show that silica promotes the formation of larger aggregates than in a simple surfactant/water solution. The formation of these larger micelles is explained by a strong interaction of the silicate molecules with the surfactant head groups. This strong interaction increases the local concentration of silica at the surface of the micelles, which induces the formation of more condensed silicate species. The surfactant/silica structures observed here are potentially important intermediates in PMS synthesis.

ORCID iDs

Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Gomes, Jose R. B., D. S. Cordeiro, M. Natalia and Seaton, Nigel A.;
  • Item type:Article
    ID code:42571
    Dates:
    Date
    Event
    19 December 2007
    Published
    23 November 2007
    Published Online
    Notes:This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of the American Chemical Society, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/ja075070l.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 15:46
    Last modified:16 Dec 2024 01:26
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42571
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