Molecular Dynamics Simulations of Nanoparticle Interactions

Stone, T.W. (2006). Molecular Dynamics Simulations of Nanoparticle Interactions. Masters Thesis. Department of Mechanical Engineering, Mississippi State University.

Abstract

Molecular dynamics simulations using the Embedded Atom Method were performed to describe the interparticle behavior of two single crystal spherical nickel nanoparticles during compaction based on applied strain rate, particle size, contact angle, and crystal orientation. The evolution of the contact surfaces was analyzed during the molecular dynamics simulation and an investigation of friction effects was conducted at the contact surfaces. The results from the current study were validated by comparing them to previous nanocrystalline research on bulk particle deformation and to previous studies of elasto-plastic contact laws between two macroscale spherical particles. These quantified friction effects give a better understanding of nanoparticle behavior and will be used to develop constitutive equations for larger scale models, such as finite element analysis.