Mechanical Characterization in Molecular Simulation

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