Multiscale modeling of reactive porous systems

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

Designed for a broad audience—students and researchers from all disciplines—these initiatives draw on the multidisciplinary expertise of the MIPS Cluster, partner clusters and organizations, as well as national and international teams.

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

Romain Dupuis, a 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, which are often inaccessible to direct experimental observation. At the atomic scale, however, interfaces, pore structure, and chemical reactions influence the evolution of these materials’ mechanical, chemical, and functional properties. Atomistic simulation methods are a key tool for exploring these phenomena and proposing an interpretation of them.

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 impair the structure’s durability. Identifying the conditions under which they occur 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. Material performance depends closely on their pore structure, surface degradation, and response to deformation.

This seminar will present multiscale modeling approaches aimed at explicitly integrating 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 casual reception to allow for further discussion.

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