Knudsen Diffusion in Silicon Nanochannels

Measurements on helium and argon gas flow through an array of parallel, linear channels of 12 nm diameter and 200 micrometer length in a single crystalline silicon membrane reveal a Knudsen diffusion type transport from 10^2 to 10^7 in Knudsen number Kn. The classic scaling prediction for the transport diffusion coefficient on temperature and mass of diffusing species,D_He ~ sqrt(T), is confirmed over a T range from 40 K to 300 K for He and for the ratio of D_He/D_Ar ~ sqrt(m_Ar/m_He). Deviations of the channels from a cylindrical form, resolved with transmission electron microscopy down to subnanometer scales, quantitatively account for a reduced diffusivity as compared to Knudsen diffusion in ideal tubular channels. The membrane permeation experiments are described over 10 orders of magnitude in Kn, encompassing the transition flow regime, by the unified flow model of Beskok and Karniadakis.Comment: 4 pages, 3 figure

Effect of surface roughness on rate-dependent slip in simple fluids

Molecular dynamics simulations are used to investigate the influence of molecular-scale surface roughness on the slip behavior in thin liquid films. The slip length increases almost linearly with the shear rate for atomically smooth rigid walls and incommensurate structures of the liquid/solid interface. The thermal fluctuations of the wall atoms lead to an effective surface roughness, which makes the slip length weakly dependent on the shear rate. With increasing the elastic stiffness of the wall, the surface roughness smoothes out and the strong rate dependence is restored again. Both periodically and randomly corrugated rigid surfaces reduce the slip length and its shear rate dependence.Comment: 15 pages, 5 figures; submitted to J. Chem. Phy

Multiscale lattice Boltzmann approach to modeling gas flows

For multiscale gas flows, kinetic-continuum hybrid method is usually used to balance the computational accuracy and efficiency. However, the kinetic-continuum coupling is not straightforward since the coupled methods are based on different theoretical frameworks. In particular, it is not easy to recover the non-equilibrium information required by the kinetic method which is lost by the continuum model at the coupling interface. Therefore, we present a multiscale lattice Boltzmann (LB) method which deploys high-order LB models in highly rarefied flow regions and low-order ones in less rarefied regions. Since this multiscale approach is based on the same theoretical framework, the coupling precess becomes simple. The non-equilibrium information will not be lost at the interface as low-order LB models can also retain this information. The simulation results confirm that the present method can achieve model accuracy with reduced computational cost

A non-iterative method for robustly computing the intersections between a line and a curve or surface

The need to compute the intersections between a line and a high-order curve or surface arises in a large number of finite element applications. Such intersection problems are easy to formulate but hard to solve robustly. We introduce a non-iterative method for computing intersections by solving a matrix singular value decomposition (SVD) and an eigenvalue problem. That is, all intersection points and their parametric coordinates are determined in one-shot using only standard linear algebra techniques available in most software libraries. As a result, the introduced technique is far more robust than the widely used Newton-Raphson iteration or its variants. The maximum size of the considered matrices depends on the polynomial degree $q$ of the shape functions and is $2q \times 3q$ for curves and $6 q^2 \times 8 q^2$ for surfaces. The method has its origin in algebraic geometry and has here been considerably simplified with a view to widely used high-order finite elements. In addition, the method is derived from a purely linear algebra perspective without resorting to algebraic geometry terminology. A complete implementation is available from http://bitbucket.org/nitro-project/

Motion of nanodroplets near edges and wedges

Nanodroplets residing near wedges or edges of solid substrates exhibit a disjoining pressure induced dynamics. Our nanoscale hydrodynamic calculations reveal that non-volatile droplets are attracted or repelled from edges or wedges depending on details of the corresponding laterally varying disjoining pressure generated, e.g., by a possible surface coating.Comment: 12 pages, 7 figure

Molecular Hydrodynamics: Vortex Formation and Sound Wave Propagation

In the present study, quantitative feasibility tests of the hydrodynamic description of a two-dimensional fluid at the molecular level are performed, both with respect to length and time scales. Using high-resolution fluid velocity data obtained from extensive molecular dynamics simulations, we computed the transverse and longitudinal components of the velocity field by the Helmholtz decomposition and compared them with those obtained from the linearized Navier-Stokes (LNS) equations with time-dependent transport coefficients. By investigating the vortex dynamics and the sound wave propagation in terms of these field components, we confirm the validity of the LNS description for times comparable to or larger than several mean collision times. The LNS description still reproduces the transverse velocity field accurately at smaller times, but it fails to predict characteristic patterns of molecular origin visible in the longitudinal velocity field. Based on these observations, we validate the main assumptions of the mode-coupling approach. The assumption that the velocity autocorrelation function can be expressed in terms of the fluid velocity field and the tagged particle distribution is found to be remarkably accurate even for times comparable to or smaller than the mean collision time. This suggests that the hydrodynamic-mode description remains valid down to the molecular scale

Diffusion Enhancement in Core-softened fluid confined in nanotubes

We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the diffusion of liquid water. A series of $NpT$ Molecular Dynamics simulations for this two length scales fluid confined in a nanotube were performed. We obtain that the diffusion coefficient increases with the increase of the nanotube radius for wide channels as expected for normal fluids. However, for narrow channels, the confinement shows an enhancement in the diffusion coefficient when the nanotube radius decreases. This behavior, observed for water, is explained in the framework of the two length scales potential.Comment: 17 pages, 8 figures, accept for publication at J. Chem. Phy

A comparison of the value of viscosity for several water models using Poiseuille flow in a nano-channel

The viscosity-temperature relation is determined for the water models SPC/E, TIP4P, TIP4P/Ew, and TIP4P/2005 by considering Poiseuille flow inside a nano-channel using molecular dynamics. The viscosity is determined by fitting the resulting velocity profile (away from the walls) to the continuum solution for a Newtonian fluid and then compared to experimental values. The results show that the TIP4P/2005 model gives the best prediction of the viscosity for the complete range of temperatures for liquid water, and thus it is the preferred water model of these considered here for simulations where the magnitude of viscosity is crucial. On the other hand, with the TIP4P model, the viscosity is severely underpredicted, and overall the model performed worst, whereas the SPC/E and TIP4P/Ew models perform moderately

Turbulence in a localized puff in a pipe

This is the author accepted manuscript. The final version is available from Springer Verlag via the DOI in this recordWe have performed direct numerical simulations of a spatio-temporally intermittent flow in a pipe for Rem = 2250. From previous experiments and simulations of pipe flow, this value has been estimated as a threshold when the average speeds of upstream and downstream fronts of a puff are identical (Barkley et al., Nature 526, 550–553, 2015; Barkley et al., 2015). We investigated the structure of an individual puff by considering three-dimensional snapshots over a long time period. To assimilate the velocity data, we applied a conditional sampling based on the location of the maximum energy of the transverse (turbulent) motion. Specifically, at each time instance, we followed a turbulent puff by a three-dimensional moving window centered at that location. We collected a snapshot-ensemble (10000 time instances, snapshots) of the velocity fields acquired over T = 2000D/U time interval inside the moving window. The cross-plane velocity field inside the puff showed the dynamics of a developing turbulence. In particular, the analysis of the cross-plane radial motion yielded the illustration of the production of turbulent kinetic energy directly from the mean flow. A snapshot-ensemble averaging over 10000 snapshots revealed azimuthally arranged large-scale (coherent) structures indicating near-wall sweep and ejection activity. The localized puff is about 15-17 pipe diameters long and the flow regime upstream of its upstream edge and downstream of its leading edge is almost laminar. In the near-wall region, despite the low Reynolds number, the turbulence statistics, in particular, the distribution of turbulence intensities, Reynolds shear stress, skewness and flatness factors, become similar to a fully-developed turbulent pipe flow in the vicinity of the puff upstream edge. In the puff core, the velocity profile becomes flat and logarithmic. It is shown that this “fully-developed turbulent flash” is very narrow being about two pipe diameters long