Impact of complex boundary on the hydrodynamic properties of methane nanofluidic flow via non-equilibrium multiscale molecular dynamics simulation

• Published in: Scientific reports 2022-06, Vol.12 (1), p.11072-11072, Article 11072
• Main Authors: Jiang, Chuntao, Li, Wuming, Liu, Qingsheng
• Format: Article
• Language: English
• Subjects: 639/705; 639/766; 639/925; Boundary conditions; Coordinate transformations; Emissions control; Energy conservation; Humanities and Social Sciences; Methane; Molecular dynamics; Molecular modelling; multidisciplinary; Science; Science (multidisciplinary); Simulation; Translation; Velocity; Viscosity
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-022-15323-2

Understanding the impact of complex boundary on the hydrodynamic properties of methane nanofluidic is significant for production optimization and design of energy-saving emission reduction devices. In the molecule scale, however, the microscopic mechanisms of the influence of the complex boundary on the hydrodynamic characteristics are still not well understood. In this study, a mixture boundary Poiseuille flow model is proposed to study the hydrodynamic properties and explore the molecular mechanisms of confined methane nanofluidic using the Non-equilibrium multiscale molecular dynamics simulation (NEMSMD). In order to investigate the influences of nonslip and rough boundary on hydrodynamic behavior of nanofluidic by the present model in one simulation, the coordinate transformation methods regarding the local symmetry is showed. Simulation results show that the atom number density, velocity and temperature profiles present significant differences near the nonslip boundary and rough wall surface. Moreover, the slip length of methane nanofluidic near the rough boundary decreases with the increasing of the temperature. Furthermore, the viscosity values are calculated by parabolic fit of the local velocity data based on the present model, which demonstrates that the impact of the nonslip boundary on the shear viscosity compared with the experiment result is less than one obtained using the rough boundary. In addition, the local contours of rotational and translational energy are plotted, which show that the rotational and translational energies of nonslip boundary are obvious higher than those of rough boundary. These numerical results are very significant in understanding the impact of complex boundary conditions on hydrodynamic properties in nanofluidic theory and the design of nano-devices.