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Computer Simulation of Nanoparticle Sintering

V.N. Koparde and P.T. Cummings
Vanderbilt University, US

Keywords:
TiO2, nanoparticles, molecular dynamics, simulation, sintering

Abstract:
Nanoparticles have been the area of active research in recent years as they have novel and unique properties, which distinguish them from the bulk phase. Given the difficulties associated with experimental analysis at the nanoscale, these systems are good candidates for study using molecular modeling methods, particularly computer simulation. During the vapor-phase manufacturing of materials containing metal-oxide nanoparticles, sintering of the nanoparticles is an important aspect of their behavior and an understanding of this phenomenon is therefore important. A phase transformation may also occur during the nanoparticle sintering, which could possibly be traced using molecular dynamics. With this in mind, molecular dynamics simulations of the coalescence of titanium dioxide nanoparticles have been carried out. The driving force for sintering of nanoparticles is the reduction in potential energy due to the decrease in surface area. In this work, the process of sintering titanium dioxide nanoparticles is studied from a molecular point of view using molecular dynamics simulation.

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