Molecular Dynamics Modeling of Thermal Conductivity of Engineering Fluids and Its Enhancement Due to Nanoparticle Inclusion

Abstract

A theoretical methodology based on molecular dynamics modeling, for the estimation of the enhancement of the thermal conductivity of fluids by the introduction of suspended metallic nanoparticles is proposed here. This involves the process of generating the atomic trajectories of a system of a finite number of particles by direct integration of the classical Newton’s equations of motion, with appropriate interatomic potentials and application of suitable initial and boundary conditions. Algorithms are made for simulating the nanofluid abiding the procedural steps of the Molecular Dynamics method. The method is presented as a means to solve the generic problem of thermal conductivity enhancement of liquids in the presence of nanoparticles, and illustrated using a specific simulation procedure with properties representing water and platinum nanoparticles. The thermal conductivity enhancement in the base fluid due to suspension of nanoparticles, estimated using Molecular dynamics simulations are compared with existing experimental results and those predicted by conventional effective medium theories. Parametric studies are conducted to obtain the variation of thermal conductivity enhancement with the temperature, and the volume fraction of the nanoparticles in the suspension.