IMT seminar: Understanding the Synthesis Mechanism of Porous Silica Materials through Multi-scale Modelling


JCMB room 4325B


Friday, February 28, 2020 - 13:00 to 14:00

by Dr Miguel Jorge


Porous silica materials play a crucial role in a myriad of adsorption applications, but despite their success, relatively little is known about how they self-assemble from aqueous solution. Yet understanding the synthesis mechanisms of porous materials is crucial to enhance our ability to control and design their properties for adsorption processes. The synthesis process relies on a delicate interplay of chemical reactions, self-assembly and phase equilibrium, taking place over a wide range of time and length scales, which makes it highly challenging to probe experimentally. This talk will report recent advances by our group in the development of a new multi-scale modelling approach to describe the synthesis of nanoporous silica materials, that bridges time and length scales from the quantum to the mesoscale levels. In particular, our simulations of the synthesis of typical periodic mesoporous silicas clarify the crucial role of dissolved silicates in promoting the co-operative assembly of template molecules into ordered liquid-crystalline phases that ultimately control the pore structure of the material. When applied to the synthesis of bioinspired silica, our simulations have challenged established knowledge in the field, conclusively demonstrating that the tacitly accepted “neutral templating route” is not viable under realistic synthesis conditions. Our results are supported by recent experimental findings, and are able to make informed predictions that pave the way for computational design of this exciting new class of materials.


Dr Miguel Jorge holds a degree in Chemical Engineering from the University of Porto and a PhD from the University of Edinburgh. He has worked as a researcher in the UK, Portugal (University of Porto) and the USA (University of Massachusetts), and has been a Lecturer at the Department of Chemical and Process Engineering of the University of Strathclyde since 2013. Dr Jorge’s research group applies molecular modelling techniques, such as Monte Carlo and Molecular Dynamics, to understand systems that are important in chemical engineering applications, spanning areas as diverse as adsorption, material synthesis and characterisation, thermodynamics and phase equilibrium, physics of interfaces and nanotechnology. He has authored ~80 peer-reviewed scientific publications in leading journals in the field, and delivered over 20 invited talks and seminars.

Pizza will be ordered at 12:30 !!

molecular self-assembly
profile picture Miguel Jorge
Dr Miguel Jorge

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