Accurate Prediction of Mechanical Property of Organic Crystals Using Molecular Dynamics-Based Nanoindentation Simulations.

ABSTRACT: Developing reliable methods to predict the mechanical response of organic crystals is essential due to their growing recognition as soft, compliant, lightweight, and ultrafast smart dynamic materials that have applications ranging from pharmaceuticals to biomaterials. Traditional experimental methods, such as nanoindentation, come with practical convenience such as simplicity and efficacy; however, they are restrictive with regard to the surface quality and are subject to other experimental constraints such as the availability of suitable samples and accessibility of as-grown crystal faces. Computational approaches, including quantum mechanics and classical molecular dynamics (MD), offer an alternative approach that is independent of the sample, yet they are known to vary greatly in their

SUBMITTER: Elgengehi SM 

PROVIDER: S-EPMC12532296 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature