Atomistic-to-continuum modeling of carbon foam: A new approach to finite element simulation

Abstract

Carbon foam materials exhibit useful characteristics for unique and diverse applications. However, accurately modeling three-dimensional carbon foam remains a significant challenge. This paper introduces a novel technique for transitioning atomistic-scale models of porous carbon, obtained via molecular dynamics simulation, to continuum-scale carbon foam models suited for finite element simulations. We present our method using the fractal properties of porous media, specifically carbon foams. The resulting models demonstrate testable properties consistent with those derived from computed tomography (CT) scans and experimental data. Stress–strain curves obtained from finite element analysis (FEA) calculations of our models correlate well with experimental measurements from dogbone testing samples of carbon foam sourced from CONSOL Innovations LLC, WV, USA, as well as CT scan models derived from the carbon foams. Our approach presents a computationally efficient alternative and encourages innovation in modeling porous media, particularly in extracting physical properties from an ensemble of models.