Investigation into the Effects of Nanoparticle Size and Channel Depth on the Thermophysical Properties of Water Nanofluids in the Nanochannel Using Molecular Dynamics Simulation

Document Type: Research Article


1 Department of Mechanical Engineering, University of Hormozgan, Bandarabas, Iran

2 Department of Chemical Engineering, Graduate University of Advanced Technology, Kerman, Iran


In this research, an in-house code which uses the molecular dynamics method to study the flow of different nanofluids in the copper nanochannel and computes the thermo-physicals properties has been developed. The flow of nanofluids has been studied from hydro-thermally viewpoint and temperature jump at the wall has been applied. Parametric study to consider the effect of different parametric such as nanoparticle size channel and depth of them on the flow and its properties has been done. The results show that increasing the size of nanoparticles will decrease the viscosity and thermal conductivity; but it will increase the specific heats of nanofluids. Also, the thermal conductivity increases as a function of the nanochannel depth when the channel depth is increased. Although, the nanochannel dimension has no effect on the other thermo-physical properties of nanofluids. Moreover, the interaction and tendency between water and nanoparticles were studied using radial distribution function (RDF).


Azmi, W., Sharma, K., Mamat, R., Najafi, G. and Mohamad, M. (2016). The enhancement of effective thermal conductivity and effective dynamic viscosity of nanofluids–A review. Renewable and Sustainable Energy Reviews, 53, 1046-1058.

Bresme, F. and Romer, F. (2013). Heat transport in liquid water at extreme pressures: A non equilibrium molecular dynamics study. Journal of Molecular Liquids, 185, 1-7.

Bushehri, M., Mohebbi, A. and Rafsanjani, H. (2016). Prediction of thermal conductivity and viscosity of nanofluids by molecular dynamics simulation. Journal of Engineering Thermophysics, 25(3), 389-400.

Chen, Z., Gu, Q., Zou, H., Zhao, T. and Wang, H. (2007). Molecular dynamics simulation of water diffusion inside an amorphous polyacrylate latex film. Journal of Polymer Science Part B: Polymer Physics, 45(8), 884-891.

Chon, C.H., Kihm, K.D., Lee, S.P. and Choi, S.U. (2005). Empirical correlation finding the role of temperature and particle size for nanofluid (Al2O3) thermal conductivity enhancement. Applied Physics Letters, 87(15), 153107.

Chopkar, M., Sudarshan, S., Das, P. and Manna, I. (2008). Effect of particle size on thermal conductivity of nanofluid. Metallurgical and Materials Transactions A, 39(7), 1535-1542.

Frank, M., Drikakis, D. and Asproulis, N. (2015). Thermal conductivity of nanofluid in nanochannels. Microfluidics and nanofluidics, 19(5), 1011-1017.

Hu, C., Bai, M., Lv, J. and Li, X. (2016). An investigation on the flow and heat transfer characteristics of nanofluids by nonequilibrium molecular dynamics simulations. Numerical Heat Transfer, Part B: Fundamentals, 70(2), 152-163.

Hyzorek, K. and Tretiakov, K.V. (2016). Thermal conductivity of liquid argon in nanochannels from molecular dynamics simulations. The Journal of chemical physics, 144(9), 194507.

Kang, H.U., Kim, S.H. and Oh, J.M. (2006). Estimation of thermal conductivity of nanofluid using experimental effective particle volume. Experimental Heat Transfer, 19(3), 181-191.

Leach A.R. (2001). Molecular modelling: principles and applications, 2nd ed., Pearson education, UK.

Lee, S., Saidur, R., Sabri, M. and Min, T. (2016). Effects of the particle size and temperature on the efficiency of nanofluids using molecular dynamic simulation. Numerical Heat Transfer, Part A: Applications, 69(9), 996-1013.

Mao, Y. and Zhang, Y. (2012). Thermal conductivity, shear viscosity and specific heat of rigid water models. Chemical Physics Letters, 542, 37-41.

Meyer, J.P., Adio, S.A., Sharifpur, M. and Nwosu, P.N. (2016). The viscosity of nanofluids: A review of the theoretical, empirical and numerical models. Heat Transfer Engineering, 37(5), 387-421.

Muller-Plathe, F. (1999). Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids. Physical Review E, 59(5), 4894.

Navas, J., Sánchez-Coronilla, A., Martín, E.I., Teruel, M., Gallardo, J.J.,  Aguilar, T., Gómez-Villarejo, R., Alcántara, R., Fernández-Lorenzo, C. and Pinero, J.C. (2016). On the enhancement of heat transfer fluid for concentrating solar power using Cu and Ni nanofluids: An experimental and molecular dynamics study,  Nano Energy, vol. 27, pp. 213-224.

Pang, J., Yang, H., Ma, J. and Cheng, R. (2010). Solvation behaviors of N-isopropylacrylamide in water/methanol mixtures revealed by molecular dynamics simulations. The Journal of Physical Chemistry, 114(26), 8652-8658.

Rajabpour, A., Akizi, F.Y., Heyhat, M.M. and Gordiz, K. (2013). Molecular dynamics simulation of the specific heat capacity of water-Cu nanofluids. International Nano Letters, 3(1), 58:1-6.

Ramires, M.L., de Castro, C.A.N., Nagasaka, Y., Nagashima, A., Assael, M.J. and Wakeham, W.A (1995). Standard reference data for the thermal conductivity of water. Journal of Physical and Chemical Reference Data, 24(3), 1377-1381.

Rudyak, V.Ya., Minakov, A.V., Smetanina, M.S. and Pryazhnikov, M.I. (2016). Experimental data on the dependence of the viscosity of water-and ethylene glycol-based nanofluids on the size and material of particles. Doklady Physics, 61(3), 152-154.

Tawfik, M.M. (2017). Experimental studies of nanofluid thermal conductivity enhancement and applications: A review. Renewable and Sustainable Energy Reviews, 75, 1239-1253.

Teng, T.P., Hung, Y.H., Teng, T.C., Mo, H.E. and Hsu, H.G. (2010). The effect of alumina/water nanofluid particle size on thermal conductivity. Applied Thermal Engineering, 30(14-15), 2213-2218.

Vakili-Nezhaad, G., Al-Wadhahi, M., Gujrathi, A.M., Al-Maamari, R. and Mohammadi, M. (2017). Effect of temperature and diameter of narrow single-walled carbon nanotubes on the viscosity of nanofluid: A molecular dynamics study. Fluid Phase Equilibria, 434, 193-199.

Wu, J.Y., Liu, Q.L., Xiong, Y., Zhu, A.M. and Chen, Y. (2009). Molecular simulation of water/alcohol mixtures, adsorption and diffusion in zeolite 4A membranes. The Journal of Physical Chemistry B, 113(13), 4267-4274