Stavert, T., Patwardhan, S.V. orcid.org/0000-0002-4958-8840 and Jorge, M. (2025) Development of a coarse-grained model for the early stages of ordered mesoporous silica formation. Molecular Simulation. ISSN 0892-7022
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2025 The Author(s). This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent. |
Keywords: | Porous silica; self-assembly; surfactants; molecular simulation; multi-scale model |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > School of Chemical, Materials and Biological Engineering |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/P006892/1 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/R025983/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 24 Feb 2025 14:27 |
Last Modified: | 24 Feb 2025 14:27 |
Status: | Published online |
Publisher: | Informa UK Limited |
Refereed: | Yes |
Identification Number: | 10.1080/08927022.2025.2467834 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:223692 |