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Molecular Simulation Volume 44, 2018 - Issue 6: Engineered Self-assembly
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Articles

Modelling the self-assembly of silica-based mesoporous materials

Miguel JorgeDepartment of Chemical and Process Engineering, University of Strathclyde, Glasgow, UKCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0003-3009-4725
ORCID Icon,
Andrew W. MilneDepartment of Chemical and Process Engineering, University of Strathclyde, Glasgow, UK
,
Olivia N. SobekDepartment of Chemical and Process Engineering, University of Strathclyde, Glasgow, UK
,
Alessia CentiDepartment of Chemical and Process Engineering, University of Strathclyde, Glasgow, UK;Max Planck Institute for Polymer Research, Mainz, Germany
,
Germán Pérez-SánchezCICECO – Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, Aveiro, Portugal
&
José R. B. GomesCICECO – Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, Aveiro, PortugalORCID Iconhttp://orcid.org/0000-0001-5993-1385
ORCID Icon
Pages 435-452 | Received 20 Aug 2017, Accepted 09 Jan 2018, Published online: 24 Jan 2018

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Hamzeh Kraus, Julia Rybka, Alexandra Höltzel, Nicole Trebel, Ulrich Tallarek & Niels Hansen. (2021) PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions. Molecular Simulation 47:4, pages 306-316.
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Miguel Jorge & Henry Bock. (2018) Engineering self-assembly. Molecular Simulation 44:6, pages 433-434.
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Articles from other publishers (14)

Tom Stavert, Siddharth V. Patwardhan, Robert Pilling & Miguel Jorge. (2023) Unlocking the holy grail of sustainable and scalable mesoporous silica using computational modelling. RSC Sustainability 1:3, pages 432-438.
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Marta Bordonhos, Tiago L. P. Galvão, José R. B. Gomes, José D. Gouveia, Miguel Jorge, Mirtha A. O. Lourenço, José M. Pereira, Germán Pérez‐Sánchez, Moisés L. Pinto, Carlos M. Silva, João Tedim & Bruno Zêzere. (2022) Multiscale Computational Approaches toward the Understanding of Materials. Advanced Theory and Simulations.
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Robert Pilling & Siddharth V. Patwardhan. (2022) Recent Advances in Enabling Green Manufacture of Functional Nanomaterials: A Case Study of Bioinspired Silica. ACS Sustainable Chemistry & Engineering 10:37, pages 12048-12064.
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André P. Carvalho, Sérgio M. Santos, Germán Pérez-Sánchez, José D. Gouveia, José R. B. Gomes & Miguel Jorge. (2022) Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization. npj Computational Materials 8:1.
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Aleksandra V. Atanova, Olga M. Zhigalina, Dmitry N. Khmelenin, Georgy A. Orlov, Dmitry S. Seregin, Alexander S. Sigov & Konstantin A. Vorotilov. (2021) Microstructure analysis of porous lead zirconate–titanate films. Journal of the American Ceramic Society 105:1, pages 639-652.
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Miguel Jorge, Andrew W. Milne, Maria Cecilia Barrera & José R. B. Gomes. (2021) New Force-Field for Organosilicon Molecules in the Liquid Phase. ACS Physical Chemistry Au 1:1, pages 54-69.
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Shingo Urata, An-Tsung Kuo & Hidenobu Murofushi. (2021) Self-assembly of the cationic surfactant n -hexadecyl-trimethylammonium chloride in methyltrimethoxysilane aqueous solution: classical and reactive molecular dynamics simulations . Physical Chemistry Chemical Physics 23:26, pages 14486-14495.
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Joseph R. H. Manning, Carlos Brambila & Siddharth V. Patwardhan. (2021) Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials. Molecular Systems Design & Engineering 6:3, pages 170-196.
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Marin Vatin, Magali Duvail, Philippe Guilbaud & Jean-François Dufrêche. (2021) Liquid/liquid interface in periodic boundary condition. Physical Chemistry Chemical Physics 23:2, pages 1178-1187.
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Joseph R. H. ManningBrant Walkley, John L. Provis & Siddharth V. Patwardhan. (2020) Mimicking Biosintering: The Identification of Highly Condensed Surfaces in Bioinspired Silica Materials. Langmuir 37:1, pages 561-568.
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Hagen Eckert, Maria Montagna, Arezoo Dianat, Rafael Gutierrez, Manfred Bobeth & Gianaurelio Cuniberti. (2020) Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior. BMC Materials 2:1.
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José D. Gouveia, Germán Pérez-Sánchez, Sérgio M. Santos, André P. Carvalho, José R.B. Gomes & Miguel Jorge. (2020) Mesoscale model of the synthesis of periodic mesoporous benzene-silica. Journal of Molecular Liquids 316, pages 113861.
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Yong Han, Igor I. Slowing & James W. Evans. (2020) Surface structure of linear nanopores in amorphous silica: Comparison of properties for different pore generation algorithms. The Journal of Chemical Physics 153:12.
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Alessia Centi, Joseph R. H. Manning, Vibha Srivastava, Sandra van Meurs, Siddharth V. Patwardhan & Miguel Jorge. (2019) The role of charge-matching in nanoporous materials formation. Materials Horizons 6:5, pages 1027-1033.
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