A seminar entitled: “Particle based simulations: from nano-chemo-mechanics to structural collapse optimization” will be held by Enrico Masoero (Politecnico di Milano – DICA) on Wednesday 25 October at 12.30 CET in Grandori Room (Building 4 – p.za Leonardo da Vinci, 32 – Milan).

Abstract

Particle-based simulations encompass a wide class of methods in the mechanics and physics of solids, from molecular dynamics at the atomistic scale up to the Discrete Element method at the macroscale. A key ingredient in particle-based simulations are the interaction potentials and forces between particles; these control the dynamics and equilibrium of the simulated systems under agents such as temperature, pressure, chemical potentials, applied strain, etc. Within this framework, the presentation will initially focus on simulating the microstructural evolution of materials under chemical reactions coupled with mechanical stress. An original Kinetic Monte Carlo simulator called MASKE will be presented to this end, followed by applications to: (i) epitaxial nucleation and agglomeration of nanoparticles forming a mesoporous solid; (ii) stress-driven dissolution at crystallographic defects; (iii) creep and strain-dependent mechanics of nanocrystals under pressure-induced dissolution; (iv) eigenstress relaxation during cyclic deformations; (v) carbonation of calcium hydroxide as a self-healing mechanism for concrete (also mediated by bacteria); (vi) diffusion-limited dendrite growth on metal lithium electrodes. All these applications show how chemo-mechanical particle-based simulations, when applied to the formation and degradation of microstructures, can help gain mechanistic insight and inform the engineering models, e.g. continuum-based ones. The presentation will then address a challenging question: can discrete simulations be combined with numerical optimization techniques to obtain structures (and microstructures) with desired properties and kinetics? A first attempt to address this question will be presented, in the form of a software called DETO, which extends to Discrete Element (DE) simulations the established SIMP (Solid Isotropic Material with Penalization) for Topology Optimization (TO).

Speaker’s bio

Enrico Masoero is an Associate Professor at Politecnico di Milano and a member of the Mechanics of Materials and Structures group, in the Department of Civil and Environmental Engineering. He obtained his PhD in Structural Engineering at Politecnico di Torino (2010), with a dissertation on particle-based simulations of building collapse. During his postdoc at MIT (2010-2013) his research shifted to the nanoscale of cement hydration. His subsequent years as a Lecturer and Senior Lecturer in the U.K. (Newcastle University 2013-2021 and Cardiff University 2021-2023) shaped his current interest in chemo-mechanical simulations and optimisation of microstructure formation and degradation. Enrico has authored various papers in international journals, including in Physical Review Letters, PNAS, ACS Journal of Applied Materials and Interfaces, and Cement and Concrete Research. He was Co-I in a large U.K. project on particle-based simulations of biomineralization (2020-2023). He is also a member of the Materials Properties committee of the Engineering Mechanics Institute, of the American Society of Civil Engineers.