Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10216/94817
Autor(es): | Miguel Jorge Jose R B Gomes M Natalia D S Cordeiro Nigel A Seaton |
Título: | Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica |
Data de publicação: | 2009 |
Resumo: | 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. |
Assunto: | Engenharia química, Química Chemical engineering, Chemical sciences |
Áreas do conhecimento: | Ciências exactas e naturais::Química Natural sciences::Chemical sciences |
URI: | https://hdl.handle.net/10216/94817 |
Tipo de Documento: | Artigo em Revista Científica Internacional |
Condições de Acesso: | restrictedAccess |
Aparece nas coleções: | FCUP - Artigo em Revista Científica Internacional |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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61980.pdf Restricted Access | 1.28 MB | Adobe PDF | Request a copy from the Author(s) |
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