Computational modelling of fluid structure interaction at nano-scale boundaries with modified Maxwellian velocity distribution

The soft collisions among fluid–fluid and fluid-wall molecules are modeled from first principles. In particular, the assumption of Maxwellian distribution of velocities for thermalized molecules, in both parallel and perpendicular directions to the wall, has been re-evaluated with supporting experimental and/or numerical evidence.It is proposed that the normal component of molecular velocity post collision is conserved for all fluid molecules. The slip effect at the wall boundary, introduced by the surface roughness, is accounted by an accommodation coefficient f. A moving least square method is used to calculate macroscopic velocity values. The influence of molecular interaction on the macroscopic velocity distribution is investigated at 40 MPa and 300 K for slit pore, inclined and stepped wall configurations. The accommodation coefficient values f = 0, 0.07, 0.257, 0.45, 0.681 and 1; and acceleration values ranging from zero to 1 × 10¹¹ m/s² and 250 × 10¹¹ m/s² are used for comparison.The distribution of macroscopic velocity parallel to the wall is studied to observe the effect of the slip behaviour. The detailed study of average of velocity values at various magnitudes of acceleration has shown an evidence of characteristic low and high speed of molecular flows that is considered as significant and a comparison is sought with an equivalent laminar and turbulent flow style behaviour. The two dimensional vector and contour plots of macroscopic velocity provide further insights in understanding Continuum velocity distributions resulting from molecular fluid-wall interaction at nanoscale. The research has highlighted the need to develop molecular dynamics simulation techniques for non-periodic boundary conditions.