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.     

Effect of wall roughness on fluid transport resistance in nanopores

Using non-equilibrium molecular dynamics simulations, we investigate the effect of wall roughness on the transport resistance of water molecules inside modified carbon nanotubes. The effective shear stress, which characterizes the strong interaction between liquid molecules and solid wall, is a quantity that dominates the nanofluidic transport resistance. Both the effective shear stress and nominal viscosity arise with the increase of the amplitude or the decrease of the wavelength of roughness. The effect of roughness is also relatively more prominent in smaller nanotubes. The molecular mechanism is elucidated through the study of the radial density profile, hydrogen bonding, and velocity field of the confined water molecules.     

Effect of wall slip on the viscoelastic particle ordering in a microfluidic channel

The formation of a line of equally spaced particles at the centerline of a microchannel, referred as “particle ordering,” is desired in several microfluidic applications. Recent experiments and simulations highlighted the capability of viscoelastic fluids to form a row of particles characterized by a preferential spacing. When dealing with non-Newtonian fluids in microfluidics, the adherence condition of the liquid at the channel wall may be violated and the liquid can slip over the surface, possibly affecting the ordering efficiency. In this work, we investigate the effect of wall slip on the ordering of particles suspended in a viscoelastic liquid by numerical simulations. The dynamics of a triplet of particles in an infinite cylindrical channel is first addressed by solving the fluid and particle governing equations. The relative velocities computed for the three-particle system are used to predict the dynamics of a train of particles flowing in a long microchannel. The distributions of the interparticle spacing evaluated at different slip coefficients, linear particle concentrations, and distances from the channel inlet show that wall slip slows down the self-assembly mechanism. For strong slipping surfaces, no significant change of the initial microstructure is observed at low particle concentrations, whereas strings of particles in contact form at higher concentrations. The detrimental effect of wall slip on viscoelastic ordering suggests care when designing microdevices, especially in case of hydrophobic surfaces that may enhance the slipping phenomenon.     

Molecular dynamics study of the effect of atomic roughness on the slip length at the fluid-solid boundary during shear flow

A systematic study into the effect of solid roughness on the slip boundary condition during shear flow is presented. Atomic roughness is modeled by varying the size and spacing between solid atoms at constant packing fraction while the interaction parameters and the thermodynamic state of the fluid are kept constant. It is shown that the fluid structure as manifest in the amplitude of the density oscillations increases with increasing smoothness of the surfaces. The fluid-solid slip length is shown to exhibit nonmonotonic behavior as the solid structure is varied from smooth to rough. Slip occurs for both smooth and rough surfaces, and stick occurs only for surfaces commensurate with the fluid.     

On the wall slip of polymer blends

The slip flow of the polypropylene (PP)/poly[ethylene‐co‐(vinyl acetate)] (EVA) system was studied in a capillary rheometer for shear rates of 40–1000 s^?1 at four temperatures. Three dies made of aluminum with a length/diameter (L/D) ratio of 15 and diameters of 1.59, 1.19, and 0.79 mm provided the flow data. Calculations of the slip velocity by the Mooney method showed power‐law behavior with the stress. Blends were prepared at various proportions of PP and EVA for observation of the variation of the slip velocity for different compositions and temperatures. Direct microscopic observations of the slip layer on extruded samples showed domains of the dispersed phase unevenly distributed between the slip layer and the core and provided estimates of the thickness of the layer adjacent to the capillary wall. Results showed that the viscosity in the slip layer was 10–100 times lower than that in the bulk for the same value of the shear stress. In terms of the extrapolation length, the development of the slip layer was the result of different disentanglement dynamics of the molecules in the slip layer in comparison with those in the bulk. © 2002 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 40: 303–316, 2002     

Impact of surface roughness on diffusion of confined fluids

Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat particle-boundary collisions in different ways and also various types of physically (i.e., geometrically) rough boundaries. We show that, for moderately dense fluids, the ratio of the self diffusivity of a rough wall system to that of an appropriate smooth-wall reference system is a linear function of the reciprocal wall separation, with the slope depending on the nature of the roughness. We also discuss some simple practical ways to use this information to predict confined hard-sphere fluid behavior in different rough-wall systems.     

Numerical study of electroosmotic slip flow of fractional Oldroyd-B fluids at high zeta potentials

In this paper, an investigation of the electroosmotic flow of fractional Oldroyd-B fluids in a narrow circular tube with high zeta potential is presented. The Navier linear slip law at the walls is considered. The potential field is applied along the walls described by the nonlinear Poisson–Boltzmann equation. It's worth noting here that the linear Debye–Hückel approximation can't be used at the condition of high zeta potential and the exact solution of potential in cylindrical coordinates can't be obtained. Therefore, the Matlab bvp4c solver method and the finite difference method are employed to numerically solve the nonlinear Poisson–Boltzmann equation and the governing equations of the velocity distribution, respectively. To verify the validity of our numerical approach, a comparison has been made with the previous work in the case of low zeta potential and the excellent agreement between the solutions is clear. Then, in view of the obtained numerical solution for the velocity distribution, the numerical solutions of the flow rate and the shear stress are derived. Furthermore, based on numerical analysis, the influence of pertinent parameters on the potential distribution and the generation of flow is presented graphically.     

On the wall slip phenomenon of elastomers in oscillatory shear measurements using parallel-plate rotational rheometry: I. Detecting wall slip

A systematic study is presented in order to reveal the occurrence of wall slip of pre-prepared elastomeric samples characterized with the use of rotational rheometry. To exclude effects that could be attributed to additional functional fillers, both an unfilled (primarily used) and lightly silica reinforced (complementary system) silicone rubber are evaluated. Cylindrical samples are prepared by casting using a standardized methodology and examined by means of a stress-controlled parallel-plate rotational rheometer. As a control test, samples are also cured within the rheometer (in situ), thereby fixing them to the measuring plates and firmly establishing their response in “no-slip” conditions. The experiments suggest that wall slip, postulated to be caused by an adhesive failure at the sample-plate interface, may occur if the deformation is sufficiently large and no cohesive failure is present. It is detected by an increase in the loss modulus that is related to the adhesive failure associated with local dynamic friction, resulting in increased dissipated energy. Direct (via raw waveform data and normalized Lissajous figures) and indirect (via fast-Fourier-transformation) analysis of the overall system response for a single steady state deformation cycle provided further insights into the mechanism of wall slip.     

Effect of wall slip on the shear flow of a polymer in a channel with a wavy bottom

The effect of stick and wall slip boundary conditions on the specific features of the shear flow of viscous polymers in a confined two-dimensional channel with a wavy bottom is studied. The distribution of flow-rate disturbances across the transverse cross section of the channel is calculated by the numerical simulation of the Navier-Stokes equation for an incompressible fluid at arbitrary amplitudes and an arbitrary wave number of the wall. The wall slip is modeled by the introduction of a thin layer of a low-viscosity fluid at the bottom face. Slippage leads to a marked enhancement of flow rate disturbances including inertial advection. The results agree with the known analytical solutions for the low-amplitude wall wave.     

Spreading of fluids on solids under pressure: slip and stick effects

Spreading of different types of fluid on solids under an impressed force is an interesting problem. Here we study spreading of four fluids, having different hydrophilicity and viscosity on two substrates - glass and perspex, under an external force. The area of contact of fluid and solid is video-photographed and its increase with time is measured. The results for different external forces can be scaled onto a common curve. We try to explain the nature of this curve on the basis of existing theoretical treatment where either the no-slip condition is used or slip between fluid and substrate is introduced. We find that of the eight cases under study, in five cases quantitative agreement is obtained using a positive slip coefficient. The remaining three can be explained with a negative slip coefficient, equivalent to a sticking effect.     

The influence of potential softness on the transport coefficients of simple fluids

This study explores the effects of interaction softness on the transport properties of simple fluids. The transport coefficients of soft-sphere fluids in which the particles interact via the potential, phi(r)=epsilon(rsigma)(-n), with n in the range from 6 to 1152, have been calculated by molecular-dynamics computer simulation. The self-diffusion coefficient D shear viscosity eta(s), bulk viscosity eta(b), and thermal conductivity lambda were computed over a wide packing fraction range. It was found that the Batschinski-Hildebrand expressions, in which D, eta(s) (-1), eta(b) (-1), and lambda(-1) are assumed to have a linear dependence on the molar volume, represent the data quite well for all n, although least well for the thermal conductivity. The density for which, on extrapolation, each of these quantities is zero, increases with the softness of the interaction (or approximately n(-1)), suggesting that the effective hard-sphere diameter decreases with increasing softness in the small n limit. This treatment leads to simple empirical formulas for the effect of density and n on the effective hard-sphere diameter and packing fraction (in an intermediate range) and the four transport coefficients of these fluids.     

Generalized Langevin theory on the dynamics of simple fluids under external fields

A theory on the time development of the density and current fields of simple fluids under an external field is formulated through the generalized Langevin formalism. The theory is applied to the linear solvation dynamics of a fixed solute regarding the solute as the external field on the solvent. The solute-solvent-solvent three-body correlation function is taken into account through the hypernetted-chain integral equation theory, and the time correlation function of the random force is approximated by that in the absence of the solute. The theoretical results are compared with those of molecular-dynamics (MD) simulation and the surrogate theory. As for the transient response of the density field, our theory is shown to be free from the artifact of the surrogate theory that the solvent can penetrate into the repulsive core of the solute during the relaxation. We have also found a large quantitative improvement of the solvation correlation function compared with the surrogate theory. In particular, the short-time part of the solvation correlation function is in almost perfect agreement with that from the MD simulation, reflecting that the short-time expansion of the theoretical solvation correlation function is exact up to t(2) with the exact three-body correlation function. A quantitative improvement is found in the long-time region, too. Our theory is also applied to the force-force time correlation function of a fixed solute, and similar improvement is obtained, which suggests that our present theory can be a basis to improve the mode-coupling theory on the solute diffusion.     

Influence of wall slip and jump in wall temperature on transport of heat energy in hybrid nanofluid

Journal of Thermal Analysis and Calorimetry - It is the first time that partial slip and jump in wall temperature during transfer of thermal energy in hybrid nanofluid are considered...     

Error amplification in capillary viscometry of power law fluids with slip

Rheological characterization through capillary viscometry of molten polymers that slip at solid walls is quite a challenging task. In fact, it is based on an indirect measurement that introduces remarkable error amplifications, mainly because of the Mooney procedure. Sometimes these are so large that unphysical results are obtained. In this paper we study these issues analytically, using a particular power law fluid as a test model. Interestingly, it is found that there is dependence on the fluid characteristics, such as the shear thinning behavior. Two software programs are provided in the Mendeley Data Repository. One quantifies the error amplification, the other one can be used by interested researchers for properly designing the testing setup (e.g. the most convenient choice for the capillary diameters). In order to use the programs, though, the material constants of the fluid that is intended to be characterized must be known at least approximately.     

Non-Gaussian statistics of simple fluids and associated liquids

It is shown that the networks of hydrogen bonds and their associated dynamics give water special non-Gaussian properties, distinct from those of simple fluids. This means that the macroscopic properties of water cannot be fully accounted for in terms of linear physics. It is shown that there is an intimate relation between the non-Gaussian statistics and the cooperative processes recently assessed with computer simulation by Bertolini, Tani and Vallauri. It is also shown that in the special case of Gaussian statistics, the linear response theory (LRT) would lead to exact predictions. In water, on the contrary, the LRT can be violated as a consequence of the non-Gaussian character of the system statistics, which, in turn, is dictated by the crucial role played by hydrogen-bond networks. It is argued that spectacular deviations from the predictions of the LRT should be expected to take place on those transport processes, such as electrical conduction, which are essentially cooperative in nature, thereby supporting with different arguments the finding of Nylund and Tsironis. These authors accounted for the non-monotonic dependence of conductivity on temperature with a solitonic model, relying indeed on the crucial role played by hydrogen bonds. In the light of the theory illustrated in the present paper, the very important discovery of Nylund and Tsironis seems to imply that the non-Gaussian properties of water are nothing but the signature of coherent transport processing taking place in the hydrogen-bond network.     

Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids

We present a new method for the prediction of the equilibrium properties of dense gases containing hydrogen isotopes. The proposed approach combines the Feynman-Hibbs effective potential method and a deconvolution scheme introduced by Weeks et al. The resulting equations of state and the chemical potentials as functions of pressure for each of the hydrogen isotope gases depend on a single set of Lennard-Jones parameters. In addition to its simplicity, the proposed method with optimized Lennard-Jones potential parameters accurately describes the equilibrium properties of hydrogen isotope fluids in the regime of moderate temperatures and pressures. The present approach should find applications in the nonlocal density functional theory of inhomogeneous quantum fluids and should also be of particular relevance to hydrogen (clean energy) storage and to the separation of quantum isotopes by novel nanomaterials.     

On the equilibrium calculation of the friction coefficient for liquid slip against a wall

We demonstrate that the linear response theory of interface friction presented by Bocquet and Barrat [Phys. Rev. E 49, 3079 (1994)] results in a friction coefficient that is not an intrinsic property of the interface and thus does not correspond to the actual interfacial friction coefficient. We point out that this previous derivation includes an unsubstantiated identification of the velocity field in the nonuniform system with the perturbation applied to the equations of the motion. We present an alternative equilibrium theory of the friction associated with the confined fluid and show how this friction is related to the intrinsic interfacial friction.     

A consistent calculation of the chemical potential for dense simple fluids

A general method to calculate the excess chemical potential betamuex, that is based on the Kirkwood coupling parameter's dependence of the correlation functions, is presented. The expression for the one particle bridge function B(1)r is derived for simple fluids with spherical interactions. Only the knowledge of the bridge function B(2)r is required. The accuracy of our approach is illustrated for a dense hard sphere fluid. As far as B(2)r is considered as exact, B(1)r is found to be, at high densities, the normalized bridge function -B(2)rB(2)(r=0). This expression ensures a consistent calculation of the excess chemical potential by satisfying implicitly the Gibbs-Duhem constraint. Only the pressure-consistency condition is necessary to calculate the structural and thermodynamic properties of the fluid.     

Transient molecular dynamics simulations of viscosity for simple fluids

A transient molecular dynamics (TMD) method has been developed for simulation of fluid viscosity. In this method a sinusoidal velocity profile is instantaneously overlaid onto equilibrated molecular velocities, and the subsequent decay of that velocity profile is observed. The viscosity is obtained by matching in a least-squares sense the analytical solution of the corresponding momentum transport boundary-value problem to the simulated decay of the initial velocity profile. The method was benchmarked by comparing results obtained from the TMD method for a Lennard-Jones fluid with those previously obtained using equilibrium molecular dynamics (EMD) simulations. Two different constitutive models were used in the macroscopic equations to relate the shear rate to the stress. Results using a Newtonian fluid model agree with EMD results at moderate densities but exhibit an increasingly positive error with increasing density at high densities. With the initial velocity profiles used in this study, simulated transient velocities displayed clear viscoelastic behavior at dimensionless densities above 0.7. However, the use of a linear viscoelastic model reproduces the simulated transient velocity behavior well and removes the high-density bias observed in the results obtained under the assumption of Newtonian behavior. The viscosity values obtained using the viscoelastic model are in excellent agreement with the EMD results over virtually the entire fluid domain. For simplicity, the Newtonian fluid model can be used at lower densities and the viscoelastic model at higher densities; the two models give equivalent results at intermediate densities.     

Velocity cross correlations in binary mixtures of simple fluids

The velocity cross correlation integrals $$D_{{\text{ab}}}^{\text{J}} = (N/3)\mathop \smallint \limits_{\text{o}}^\infty< {\text{v}}_{{\text{1a}}} ({\text{t}}) \cdot {\text{v}}_{{\text{2b}}} (0) > {\text{dt,}} {\text{a}} {\text{ = }} {\text{1,2;}} {\text{b}} {\text{ = }} {\text{1,2}}$$ can be estimated from the intradiffusion coefficients D ₁ ^° and D ₂ ^° at each mole fraction x₁ of component 1 on the basis of the exact relations among the Onsager phenomenological coefficients together with an assumed equation relating the joint diffusion coefficients D _ab ^J . The results from several such equations are compared with experimental data and with similar results derived by Hertz in a different way to represent the behavior of f _ab ≡D _ab ^J x _b in ideal reference systems. In some cases the agreement with experimental data for relatively ideal systems is even better than given by Hertz's results. For greater accuracy in predicting the D _ab ^J from D _a ^dg data one would need a prediction of the limiting value of D _aa ^J at x_a=0 for a=1,2. Presently known theory does not give a basis for estimating this limit reliably.