"Large-scale molecular dynamics simulations of amorphous solids: for the prediction of their mechanical properties, but not only..."

Molecular dynamics simulations are ubiquitous in materials science, from drug discovery to design of advanced structural nanocomposites. Owing to the high-resolution of these simulations taking place at the atomic scale, predictions give access to data often complementary to experiments; be it characterisation of the nanostructure or even sophisticated instrumentation. While being quite popular, molecular dynamics simulations have several limitations (force field precision, ergodicity). Among these, the spectrum of spatiotemporal scales integrated within a simulation is extremely limited. This is particularly problematic when mechanical properties are of interest, as these emerge from the combination of scales ranging from the nanoscale (chemistry) to the macroscale (processing, testing). Unlike real-life experiments, all scales cannot be resolved simultaneously using computer simulations. A wide range of methods, so-called multiscale, are currently being developed to upscale the potential of molecular dynamics which can be classified as either hierarchical, semi-concurrent and concurrent methods. I will illustrate recent developments leveraging the capabilities of molecular dynamics simulations with three applications: (i) the mechanics of hydrated collagen fibrils; (ii) the exploration of reinforcement of thermoplastic polymer using 2d nanoparticles, and (iii) the glass transition temperature of epoxy resins.

Maxime Vassaux is a CNRS Research Scientist at the Institut de Physique de Rennes (IPR), Université de Rennes, specializing in the multiscale modelling 

and simulation of amorphous materials mechanics. He holds a Ph.D. in Civil Engineering from École Normale Supérieure, Cachan, and has completed several postdoctoral fellowships at prestigious institutions, including University College London and Aix-Marseille Université. His research expertise covers a diverse range of topics such as bone tissue self-assembly, graphene-based polymer nanocomposites, and the fracture of glass-ceramics, often supported 

by funding from agencies like ANR and CNRS. In addition to his research, Dr. Vassaux is an active educator teaching courses in thermodynamics and molecular simulation, a dedicated supervisor for numerous PhD and Master's students, and a recognized expert serving as an elected member of section 11 of CNRS and a reviewer for various scientific journals.