Molecular dynamics study of water-HBN nanofluid

Abstract

This study considers the molecular simulations of nanofluids and the goal is to investigate the thermomechanical mechanisms in nanoscale thermal transport. The enhanced thermal conductivity and limited shear viscosity increase is the fundamental phenomena that makes nanofluids as a hot research topic of the recent thermal-fluid and nanoscience literature, and a potential novel complex liquids for variety of appli cations. The nanofluid problem has been studied from the nanomechanical point of view and molecular dynamics simulations are used to investigate the physical aspects. A water-copper system has been modelled as a benchmark study to understand the nanocolloid concept and the capacity of existing methodologies. Green-Kubo formal ism, pure water system, thermal enhancement and viscosity increase of water-copper nanofluids and Brownian motion effect has been studied and compared with the exper imental results. Potential function improvement has been aimed for a water-hexagonal boron nitride system to obtain a robust mathematical foundation for the molecular dynamics simulations. Therefore, interlayer interactions of hexagonal boron nitride and interface interactions at the water-hexagonal boron nitride interface have been formulated using recent quantum simulation results and experimental data. Thermo mechanical properties of hexagonal boron nitride have been accurately estimated using simulations with derived potentials, and water-hexagonal boron nitride interfacial dy namics have been discussed for the interfacial thermal transport. A new temperature calculation algorithm for non-equilibrium simulations has been introduced and tested for rigid and flexible water model. A new approach has been preliminarily developed to study the agglomeration in nanofluids with orthotropic nanoparticles using simulations and experimental images.