Development of a coarse-grained model for the early stages of ordered mesoporous silica formation

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Stavert, Tom and Patwardhan, Siddharth and Jorge, Miguel (2025) Development of a coarse-grained model for the early stages of ordered mesoporous silica formation. Molecular Simulation. ISSN 1029-0435 (In Press) (https://doi.org/10.1080/08927022.2025.2467834)

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Abstract

Understanding the early stages of the synthesis of ordered mesoporous silica materials is not only incredibly important to control the nanoporous structure of the material that forms, but can also inform the design of sustainable manufacturing. Computational modelling is an invaluable tool to study this process, enabling a move away from trial and error experimental studies towards a more rational computer-aided design procedure for these valuable nanomaterials. However, this is made challenging by the complexity of the self-assembly process that governs the early stages of synthesis, which takes place over a broad range of time and length scales that are inaccessible to current traditional atomistic models. In this work, a coarse-grained molecular dynamics model based on the Martini 3 force-field is developed following a systematic multi-scale strategy that can also be adopted for many similar systems which rely on a delicate balance of interactions between inorganic precursor species and a surfactant template. Self-assembly results with the new model are consistent with available experimental data on these systems.

ORCID iDs

Stavert, Tom, Patwardhan, Siddharth and Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725;
CORE (COnnecting REpositories)