This article, examines the flow of argon inside a nanochannel with respect to the molecular dynamics (MD) in the free molecular flow regime using LAMMPS software. The nanochannel is made of copper featuring a square cross-section and obstacles of varying dimensions and values. In this study, the flow of argon fluid is three-dimensional. To gain a deeper understanding of the effect of solid walls within the nanochannel and their influence on flow behavior, the research is simulated in a nanochannel with all side walls for the 3D model and without side walls for the 2D model. This research assesses the effect of the obstacles' dimensions and values on the nanochannel wall surface and areas above the wall surface. The total dimensions of all simulated two- and three-dimensional atomic structures with a square cross-section are assumed to be 60 × 60 × 100 Å3. and the presence of square obstacles (with dimensions of 8 × 8 × 8 Å3) and rectangular obstacles (with dimensions of 8 × 18 × 8 Å3) is examined. This study seeks to understand the influence on flow behavior, temperature distribution, density, heat flux, velocity, and thermal conductivity coefficient. This study is simulated using a time step of 1 fs for 10,000 time steps, involving approximately 10,000-15,000 argon and copper atoms. The results of this research indicate that obstacles with structures of P and R and larger dimensions increase the number of solid atoms exhibiting stronger attractive forces. Compared to a smooth nanochannel, the thermal exchange between fluid and solid atoms results in a density increase of 17.5 % and 17.3 %, respectively. On the other hand, in the 3D nanochannel, the sidewalls of the nanochannel have reduced the effect of the presence of R and P obstacles with larger dimensions, which comparing to a smooth nanochannel, have increased the density by 8.21 % and 7.53 %, respectively. The obstacles with different spatial positions (P and R structures) in the two-dimensional nanochannel cause a rise in the thermal conductivity coefficient. The P structure obstacles have a better effect on the thermal conductivity coefficient in the 2D nanochannel compared to the R structure. In the three-dimensional nanochannel, utilizing smaller obstacles proves to be more effective because it results in better atom distribution or temperature distribution due to increased atomic collisions in the central region compared to the wall regions.
Keywords: Density distribution; Heat flux; LAMMPS software; Molecular dynamics; Nanochannel; Rectangular obstacles.
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