Nosé-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials.

Molecular dynamics is a popular method for evaluating the tensile stress behaviors of many nanomaterials; however, few manuscripts include their thermostat and barostat damping parameters along with their methods. Here, we illustrate the demonstrable effect that barostat integration has on system dynamics during uniaxial testing under a Nosé-Hoover scheme. Three systems are tested: a 2D graphene sheet, a 3D continuous aluminum volume, and a 3D discontinuous polyvinyl alcohol volume. Isobaric-isothermal (NPT) and isochoric-isothermal (NVT) integration methods are intrinsically related, with high NPT barostat damping parameters converging on the NVT system. As a result, slight variations in barostat damping parameters may elicit different stress responses with higher damping parameters directly linked to increased levels of triaxial strain.