Molecular Mechanics of Disordered Solids

Abstract Disordered solids are ubiquitous in engineering and everyday use. Although research has made considerable progress the last decades, our understanding of mechanics these materials is, at best, an embryonic state. Since nature disorder complicates realization physically meaningful continuum-mechanical models, particle-based molecular descriptions provide a powerful alternative. This paper reviews numerical classical dynamics from engineer’s perspective, starting with selecting potential functions, boundary conditions, time integration, thermodynamic ensembles. Then, we discuss concept energy landscape computational most suitable minimization methods. Subsequently, algorithms necessary to numerically generate disordered materials, considering their properties structural identification. We comprehensively critically review methods strategies available mimic on level some intriguing phenomena that are, date, mostly ignored when applying models based frameworks. present crucial difference between shear response crystalline structure. In this context, elaborate why it is beneficial use overdamped, athermal description disentangle complex deformation theory including problems prediction reversibility. Furthermore, examine fracture process nanoscale investigate behavior more protocols. Finally, critical conclusions, challenges future perspectives for engineers.