Comparisons between full molecular dynamics simulation and Zhang's multiscale scheme for nanochannel flows.

CONTEXT: In a very small surface separation, the fluid flow is actually multiscale consisting of both the molecular scale non-continuum adsorbed layer flow and the intermediate macroscopic continuum fluid flow. Classical simulation of this flow often takes over large computational source and is not affordable owing to using molecular dynamics simulation (MDS) to model the adsorbed layer flow, if the flow field size is on the engineering size scale such as of 0.01-10 mm or even bigger like occurring in micro or macro hydrodynamic bearings. The present paper uses full MDS to validate Zhang's multiscale flow model, which yields the closed-form explicit flow equations respectively for the adsorbed layer flow and the intermediate continuum fluid flow. Here, full MDS was carried out for the pressure-driven flow of methane in the nano slit pore made of silicon respectively with the channel heights 5.79 nm, 11.57 nm, and 17.36 nm. According to the number density distribution, the flow areas were respectively discriminated as the adsorbed layer zone and the intermediate fluid zone. The values of the characteristic parameters for Zhang's multiscale scheme were extracted from full MDS and input to Zhang's multiscale flow equations respectively for calculating the flow velocity profile and the volume flow rates of the adsorbed layers and the intermediate fluid. It was found that for these three channel heights, the flow velocity profiles calculated from Zhang's model approximate those calculated from full MDS, while the total flow rates through the channel calculated from Zhang's model are close to those calculated from full MDS. The accuracy of Zhang's multiscale flow model is improved with the increase of the channel height. METHOD: The recent modification of the optimized potential for liquid simulation (MOPLS) model was used to calculate the interaction force between two methane molecules. In order to calculate the interaction force between the wall atoms and the methane molecules accurately, our previous non-equilibrium multiscale MDS was used. The interaction forces between the methane molecule and the wall atom were obtained from the coupled potential function by the L-B mixing rule when the fluid molecules arrived at near wall. The methane molecule diameter was obtained from the radial distribution function by using equilibrium MDS under the same initial conditions. The local viscosities across the adsorbed layer were obtained from the local velocity profile by using the Poiseuille flow method. The motion equation of the methane molecule was solved by the leapfrog method. The temperature of the simulation system was checked by Bhadauria's method, i.e., the system temperature was rectified by the velocities in the y- and z-directions. The flow velocity distributions across the channel height and the volume flow rates through the channel were also calculated from Zhang's closed-form explicit flow equations respectively for the adsorbed layer flow and the intermediate fluid flow. The results respectively obtained from full MDS and Zhang's multiscale flow equations were then compared.

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

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.

Direct matching between the flow factor approach model and molecular dynamics simulation for nanochannel flows.

Mathematically formulating nanochannel flows is challenging. Here, the values of the characteristic parameters were extracted from molecular dynamics simulation (MDS), and directly input to the closed-form explicit flow factor approach model (FFAM) for nanochannel flows. By this way, the physical nature of the simulated system in FFAM is the same with that in MDS. Two nano slit channel heights respectively with two different liquid-channel wall interactions were addressed. The flow velocity profiles across the channel height respectively calculated from MDS and FFAM were compared. By introducing the equivalent value [Formula: see text], FFAM fairly agrees with MDS for all the cases. The study values FFAM in simulating nanochannel flows.