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

TJ Barrett and ML Minus, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 517-529 (2025).

DOI: 10.1021/acs.jctc.4c01190

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 Nose-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.

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