Molecular Dynamics Simulations of Nanofluids and Heat Transfer

The integration of nanoparticles into base fluids to form nanofluids has spurred extensive investigation into their enhanced thermal properties. Molecular dynamics simulations provide an atomistic perspective on how particle–fluid interactions, interfacial layering and clustering phenomena influence thermal conductivity, heat flux and phase-change behaviour. By modelling systems at picosecond to nanosecond scales within confined geometries—such as nanochannels, microchannels and pool-boiling configurations—researchers can resolve temperature and density profiles, energy exchange mechanisms and the impact of external fields on transport processes. Insights gained through simulation complement experimental data, guiding the optimisation of particle size, concentration and flow conditions to maximise heat transfer performance in applications ranging from electronic cooling to energy conversion systems.

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Molecular Dynamics Simulations of Nanofluids and Heat Transfer publication trend

The graph below shows the total number of articles in molecular dynamics simulations of nanofluids and heat transfer across all publications each year (not limited to Nature Index journals).

Technical terms

Molecular dynamics simulation: A computational technique that calculates atomic and molecular trajectories by numerically integrating Newton’s equations of motion.

Nanofluid: A suspension of nanoparticles dispersed in a base fluid, engineered to improve thermal conductivity and convective heat transfer properties.

Heat flux: The rate of thermal energy transfer per unit area, typically measured in watts per square metre.

Nusselt number: A dimensionless parameter representing the ratio of convective to conductive heat transfer across a boundary layer.

Pool boiling: A heat transfer regime in which a heated surface induces phase change of a liquid, with nanoparticle addition altering bubble nucleation and growth dynamics.

References

1. Molecular dynamics simulation of effect of non-condensable gases on heat transfer of water molecule flow in nanochannels. Acta Physica Sinica (2024).
2. Effect of cross-sectional area and number of Fe nanoparticles on the thermal behavior of pool boiling heat transfer of the water-based nanofluid: A molecular dynamics study. Case Studies in Thermal Engineering (2022).
3. Study on effect of nanoparticles on boiling phase transition by using molecular dynamics simulation. AIP Advances (2022).