A peer-reviewed journal published by K. N. Toosi University of Technology

Document Type : Research Article


Engineering Department, Shahid Beheshti University, G.C, P. O. Box 1983963113, Tehran, Iran


In this analysis, nanofluid properties are evaluated by interaction correlations between particles using molecular dynamics (MD) method, and thermal-hydraulics characteristics of nanofluids in a WWER-1000 reactor is investigated by Computational Fluid Dynamics (CFD). This study conceptualizes power increase by changing the cooling from pure water to nanofluid without changing the safety parameters. The Copper nanoparticles are used in primary loop cooling system, to evaluate the heat removal from the core. Thermophysical properties such as thermal conductivity and shear viscosity of Cu-Water nanofluids are obtained by MD in operating pressure and temperature of the Bushehr reactor core. These properties have been used in thermal-hydraulics analysis and nanofluids are considered as a homogeneous fluid. Thermal hydraulic properties of coolant have been calculated for different volume fractions of nanofluids. Thermal hydraulic simulation illustrated enhancement of the thermal characteristics of the core, due to the increment in heat transfer coefficient and thermal diffusivity. The thermal-hydraulic analysis of the reactor core has been performed in steady state at different powers. The requirements for changing the reactor power are not to change the fuel center temperature and Outer Cladding Surface temperature compared to the current state.


  • The Molecular Dynamics and CFD methods are used for thermal hydraulics analysis of nanofluids.
  • Using Molecular Dynamics, the required thermophysical properties are calculated in high pressure and temperature.
  • Copper-Water nanofluid properties such as thermal conductivity and shear viscosity are calculated using MD method.
  • The thermal-hydraulics of nanofluids in a WWER1000 reactor have been obtained by CFD method.
  • The safety parameters of fuel and cladding are calculated by the Finite Difference Method.


Al-Sharafi, A., Sahin, A. Z., and Yilbas, B. S. (2016). Measurement of thermal and electrical properties of multiwalled carbon nanotubes–water nanofluid. Journal of Heat Transfer, 138(7):072401.
Alawi, O. A., Sidik, N. A. C., Xian, H. W., et al. (2018). Thermal conductivity and viscosity models of metallic oxides nanofluids. International Journal of Heat and Mass Transfer, 116:1314–1325.
Alder, B. J. and Wainwright, T. E. (1957). Phase transition for a hard sphere system. The Journal of Chemical Physics, 27(5):1208–1209.
Alsammarraie, H., Ariffin, M. K. A. M., Supeni, E. E., et al. (2023). Numerical and Experimental Studies of the Nanofluid Characteristics that Effects on Heat Transfer Enhancement: Review and Comparison. Journal of Advanced Research in Fluid Mechanics and Thermal Sciences, 107(2):1–26.
Bejan, A. and Kraus, A. D. (2003). Heat transfer handbook, volume 1. John Wiley & Sons.
Borgnakke, C. and Sonntag, R. E. (2020). Fundamentals of thermodynamics. John Wiley & Sons.
Choi, S. U. and Eastman, J. A. (1995). Enhancing thermal conductivity of fluids with nanoparticles. Technical report, Argonne National Lab.(ANL), Argonne, IL (United States).
Eastman, J. A., Choi, U., Li, S., et al. (1996). Enhanced thermal conductivity through the development of nanofluids. MRS Online Proceedings Library (OPL), 457:3.
El-Wakil, M. M. (1971). Nuclear Heat Transport.
Gnielinski, V. (1975). Neue Gleichungen für den Wärme-und den Stoffübergang in turbulent durchströmten Rohren und Kanälen. Forschung im Ingenieurwesen A, 41:8–16.
Guo, Y., Zhang, T., Zhang, D., et al. (2018). Experimental investigation of thermal and electrical conductivity of silicon oxide nanofluids in ethylene glycol/water mixture. International Journal of Heat and Mass Transfer, 117:280–286.
Habershon, S., Markland, T. E., and Manolopoulos, D. E. (2009). Competing quantum effects in the dynamics of a flexible water model. The journal of Chemical Physics, 131(2).
Hollingsworth, S. A. and Dror, R. O. (2018). Molecular dynamics simulation for all. Neuron, 99(6):1129–1143.
IAEA (2022). Summary Review on the Application of Computational Fluid Dynamics in Nuclear Power Plant Design. Technical report, International Atomic Energy Agency.
Ikeda, K. (2014). CFD application to advanced design for high efficiency spacer grid. Nuclear Engineering and Design, 279:73–82.
Kaka¸ c, S. and Pramuanjaroenkij, A. (2009). Review of convective heat transfer enhancement with nanofluids. International Journal of Heat and Mass Transfer, 52(13-14):3187–3196.
Karplus, M. and McCammon, J. A. (2002). Molecular dynamics simulations of biomolecules. Nature Structural Biology, 9(9):646–652.
Kim, S. J., McKrell, T., Buongiorno, J., et al. (2009). Experimental study of flow critical heat flux in alumina-water, zinc-oxide-water, and diamond-water nanofluids.
Kraus, A., Merzari, E., Norddine, T., et al. (2021). Direct numerical simulation of fluid flow in a 5x5 square rod bundle. International Journal of Heat and Fluid Flow, 90:108833.
Kubo, R. (1957). Statistical-mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems. Journal of the Physical Society of Japan, 12(6):570–586.
Kuznetsov, A. and Nield, D. (2010). Natural convective boundary-layer flow of a nanofluid past a vertical plate. International Journal of Thermal Sciences, 49(2):243–247.
Lindorff-Larsen, K., Maragakis, P., Piana, S., et al. (2012). Systematic validation of protein force fields against experimental data. PloS One, 7(2):e32131.
Liu, Z., Wang, X., Gao, H., et al. (2022). Experimental study of viscosity and thermal conductivity of water based Fe3O4 nanofluid with highly disaggregated particles. Case Studies in Thermal Engineering, 35:102160.
Loya, A., Najib, A., Aziz, F., et al. (2022). Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids. Beilstein Journal of Nanotechnology, 13(1):620–628.
Loya, A., Stair, J. L., and Ren, G. (2014). The approach of using molecular dynamics for nanofluid simulations. Intern. J. Eng. Res. Technol, 3(5):1236–1247.
Lu, Q., Liu, Y., Deng, J., et al. (2021). Review of interdisciplinary heat transfer enhancement technology for nuclear reactor. Annals of Nuclear Energy, 159:108302.
Mahaffy, J., Chung, B., Song, C., et al. (2007). Best practice guidelines for the use of CFD in nuclear reactor safety applications. Technical report, Organisation for Economic Co-Operation and Development.
Mao, Y. and Zhang, Y. (2012). Thermal conductivity, shear viscosity and specific heat of rigid water models. Chemical Physics Letters, 542:37–41.
Panduro, E. A. C., Finotti, F., Largiller, G., et al. (2022). A review of the use of nanofluids as heat-transfer fluids in parabolic-trough collectors. Applied Thermal Engineering, 211:118346.
Prasher, R., Bhattacharya, P., and Phelan, P. E. (2005). Thermal conductivity of nanoscale colloidal solutions (nanofluids). Physical Review Letters, 94(2):025901.
Rajabpour, A., Akizi, F. Y., Heyhat, M. M., et al. (2013). Molecular dynamics simulation of the specific heat capacity of water-Cu nanofluids. International Nano Letters, 3:1–6.
Rudyak, V. (2019). Thermophysical characteristics of nanofluids and transport process mechanisms. Journal of Nanofluids, 8(1):1–16.
Rudyak, V., Krasnolutskii, S., Belkin, A., et al. (2021). Molecular dynamics simulation of water-based nanofluids viscosity. Journal of Thermal Analysis and Calorimetry, 145:2983–2990.
Sharifian, H., Aghaie, M., and Zolfaghari, A. (2020). Study of PWR transients by coupling of ANSYS-CFX with a kinetic model. Radiation Physics and Engineering, 1(2):13–21.
Sundar, L. S., Ramana, E. V., Ali, H. M., et al. (2022). Experimental correlations for Nusselt number and friction factor of nanofluids. In Advances in Nanofluid Heat Transfer, pages 1–23. Elsevier.
Udawattha, D. S., Narayana, M., and Wijayarathne, U. P. (2019). Predicting the effective viscosity of nanofluids based on the rheology of suspensions of solid particles. Journal of King Saud University-Science, 31(3):412–426.
Xian-Ju, W. and Xin-Fang, L. (2009). Influence of ph on nanofluids’ viscosity and thermal conductivity. Chinese Physics Letters, 26(5):056601.
Xuan, Y. and Li, Q. (2000). Heat transfer enhancement of nanofluids. International Journal of heat and fluid flow, 21(1):58–64.
Xuan, Y. and Roetzel, W. (2000). Conceptions for heat transfer correlation of nanofluids. International Journal of heat and Mass transfer, 43(19):3701–3707.
Younes, H., Mao, M., Murshed, S. S., et al. (2022). Nanofluids: Key parameters to enhance thermal conductivity and its applications. Applied Thermal Engineering, 207:118202.
Yuan, H., Yildiz, M. A., Merzari, E., et al. (2020). Spectral element applications in complex nuclear reactor geometries: Tet-to-hex meshing. Nuclear Engineering and Design, 357:110422.