Multiscale modeling of reactive porous systems

The Research Center conferences aim to raise awareness within the community about new topics and technological innovations. 

Aimed at a wide audience—students and researchers from all disciplines—they draw on the multidisciplinary expertise of the MIPS Center, partner centers and structures, and national and international teams.

They are held on the first Friday of each month at 11:30 a.m. and are followed by a buffet lunch, providing an opportunity to continue discussions.

Romain Dupuis, CNRS research fellow at the LMGC Laboratory since 2022, will present:

Materials such as concrete, geopolymers, and electrochemical storage devices rely on physicochemical mechanisms that occur at the molecular scale, often inaccessible to direct experimental observation. At the atomic scale, however, interfaces, pore structure, and chemical reactions influence the evolution of the mechanical, chemical, and functional properties of these materials. Atomistic simulation methods are a valuable tool for exploring these phenomena and proposing interpretations.

For example, in the case of concrete, after hardening, the formation of gels and secondary mineral phases within the porous network is likely to induce internal stresses and alter the durability of the structure. Identifying the conditions under which they appear and understanding their mechanical impact remains a major challenge. Similar issues arise in other materials, such as those used for energy storage or water purification. The performance of materials depends closely on their porous organization, surface alteration, and response to deformation.

This seminar will present multiscale modeling approaches that explicitly integrate chemical reactivity, from the molecular level to the mesoscopic scale. Several application examples will be discussed, illustrating the value of these methods for studying energy-related materials (storage, desalination) and for analyzing water purification mechanisms, particularly in the context of PFAS and lithium.

This conference is part of the monthly series organized by the Research Center, which aims to promote scientific exchange and raise awareness within the community about new topics and technological innovations.

As usual, the conference will be followed by a convivial buffet to continue the discussions.

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