Mechanical characterization in molecular simulation

Abstract

A standardized procedure for extracting mechanical properties from molecular simulation unfortunately does not exist. The challenge is to construct a suitable procedure and extract useful mechanical measures comparable to macroscale metrics (stiffness, strength, fracture toughness, etc.). As a result, there have been many methods developed to exploit the capabilities of atomistic simulation (such as steered molecular dynamics, direct calculation of virial stress and strain, free energy minimization, etc.), and various analytical tools and models to interpret such results (e.g., the classical Bell model for rate dependence, worm-like chain models for entropic unfolding, etc.). Here, we look at a sample of approaches used for mechanical characterization in molecular simulation.