Molecular dynamics simulation of phase transition procedure of water-based nanofluid flow containing CuO nanoparticles

Abstract

With recent technological advances in nanotechnology, solid particles in nanometer dimensions are being produced. Researchers have created a new nanofluid (NF) fluid with excellent thermal properties using these nanoparticles (NPs). This study examines the influence of the CuO NPs’ length on the atomic conduct and phase transition duration of water-based fluid in a nanochannel with Cu walls using molecular dynamics simulation (MDS). The outcomes show that the phase transition duration decreases by adding CuO NP in the simulated base fluid (BF). Numerically, the phase transition duration decreased from 6.78 ns to 6.01 ns by adding CuO NPs with a 1.5 nm length. As the length of CuO NPs enhances from 1.5 to 5 nm, the phase transition duration decrease to 4.33 ns. Also, increasing the length of NPs to 5 nm leads to a decrease in the total energy (TE) from −44924.5 to −64214.3 eV. Finally, it was found that the highest density of BF/NF was detected in final and initial bins with 0.0187/0.01944 atom/Å3 values. Also, the maximum velocity and temperature (T) of BF/NF were detected in middle-bins with 0.0011/0.0021 Å/fs and 688.25/753.69 K values. This atomic evolution shows that the CuO NPs have appropriate performance in the phase transition procedure.

Keywords

• Phase transition
• Nanofluid
• CuO nanoparticles
• Water
• Molecular dynamics simulation