Please use this identifier to cite or link to this item: https://hdl.handle.net/10216/94608
Author(s): Miguel Jorge
Jos R B Gomes
Natalia, M
Cordeiro, DS
Nigel A Seaton
Title: Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas
Issue Date: 2007
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.
Subject: Química física, Química
Physical chemistry, Chemical sciences
Scientific areas: Ciências exactas e naturais::Química
Natural sciences::Chemical sciences
URI: https://repositorio-aberto.up.pt/handle/10216/94608
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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