Molecular Dynamics, Nanofluids, Thermal Conductivity, Hydration Layer, Heat Current


A systematic investigation using molecular dynamics (MD) simulation involving particle volume fraction, size, wettability and system temperature is performed and the effect of these parameters on the thermal conductivity of water based nanofluids is discussed. Nanofluids are a colloidal suspension of 10 -100 nm particles in base fluid. In the last decade, significant research has been done in nanofluids, and thermal conductivity increases in double digits were reported in the literature. This anomalous increase in thermal conductivity cannot be explained by classical theories like Maxwell's model and Hamilton-Crosser model for nanoparticle suspensions. Various mechanisms responsible for thermal conductivity enhancement in nanofluids have been proposed and later refuted. MD simulation allows one to predict the static and dynamic properties of solids and liquids, and observe the interactions between solid and liquid atoms. In this work MD simulation is used to calculate the thermal conductivity of water based nanofluid and explore possible mechanisms causing the enhancement. While most recent MD simulations have considered Lennard Jones (LJ) potential to model water molecule interactions, this work uses a flexible bipolar water molecule using the Flexible 3 Center (F3C) model. This model maintains the tetrahedral structure of the water molecule and allows the bond bending and bond stretching modes, thereby tracking the motion and interactions between real water molecules. The choice of the potential for solid nanoparticle reflects the need for economic but insightful analyses and reasonable accuracy. A simple two body LJ potential is used to model the solid nanoparticle. The cross interaction between the solid and liquid atoms is also modeled by LJ potential and the Lorentz-Berthelot mixing rule is used to calculate the potential parameters. The various atomic interactions show that there exist two regimes of thermal conductivity enhancement. It is also found that increasing particle size and decreasing particle wettability cause lower thermal conductivity enhancement. In contrast to the previous studies, it is observed that increasing system temperature does not enhance thermal conductivity significantly. Such enhancement with temperature is proportional to the conductivity enhancement of base fluid with temperature. This study demonstrates that the major cause of thermal conductivity enhancement is the formation of ordered liquid layer at the solid-liquid interface. The enhanced motion of the liquid molecules in the presence of solid particles is captured by comparing the mean square displacement (MSD) of liquid molecules in the nanofluid to that of the base fluid molecules. The thermal conductivity is decomposed into three modes that make up the microscopic heat flux vector, namely kinetic, potential and collision modes. It was observed by this decomposition analyses that most of the thermal conductivity enhancement is obtained from the collision mode and not from either the kinetic or potential mode. This finding also supports the observation made by comparing the MSD of liquid molecules with the base fluid that the interaction between solid and liquid molecules is important for the enhancement in thermal transport properties in nanofluids. These findings are important for the future research in nanofluids, because they suggest that if smaller, functional nanoparticles which have higher wettability compared to the base fluid can be produced, they will provide higher thermal conductivity compared to the regular nanoparticles.


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Graduation Date



Kumar, Ranganathan


Doctor of Philosophy (Ph.D.)


College of Engineering and Computer Science


Mechanical, Materials, and Aerospace Engineering

Degree Program

Mechanical Engineering








Release Date

November 2012

Length of Campus-only Access


Access Status

Doctoral Dissertation (Open Access)