Molecular Dynamics Simulation Of Adhesion Forces In A Dipalmitoylphosphatidylcholine Membrane

Adhesion forces of Dipalmitoylphosphatidylcholine ( DPPC) membrane in the gel phase are investigated by molecular dynamics ( MD) simulation. In the simulations, individual DPPC molecules are pulled out of DPPC membranes with different rates and we get the maximum adhesion forces of DPPC membrane. We find that the maximum adhesion forces increase with pull rate, from about 400 to 700 pN when pull rates are from 0.001 to 0.03 nm/ps. We analyze the relationship between pull rate and adhesion forces of different origins using Brownian dynamics and notice that viscosity of solvent plays an important role in adhesion forces. Then we simulate the motion of a single DPPC molecule in solvent and it elucidates that the maximum drag force is almost linear with respect to the pull rate. We use Stokes' relation to describe the motion of a single DPPC molecule and deduce the effective length of a DPPC molecule. Conformational analyses indicate that the free energy variation of a DPPC molecule inside and outside of the DPPC membrane is an essential part of adhesion energy.

Combination Of Cfd And Csd Packages For Fluid-Structure Interaction

In this article the UDF script file in the Fluent software was rewritten as the "connecting file" for the Fluent and the ANSYS/ABAQUS in order that the joined file can be used to do aero-elastic computations. In this way the fluid field is computed by solving the Navier-Stokes equations and the structure movement is integrated by the dynamics directly. An analysis of the computed results shows that this coupled method designed for simulating aero-elastic systems is workable and can be used for the other fluid-structure interaction problems.

Direct Numerical Simulation Of Hypersonic Boundary-Layer Transition Over A Blunt Cone

Direct numerical simulation of transition How over a blunt cone with a freestream Mach number of 6, Reynolds number of 10,000 based on the nose radius, and a 1-deg angle of attack is performed by using a seventh-order weighted essentially nonoscillatory scheme for the convection terms of the Navier-Stokes equations, together with an eighth-order central finite difference scheme for the viscous terms. The wall blow-and-suction perturbations, including random perturbation and multifrequency perturbation, are used to trigger the transition. The maximum amplitude of the wall-normal velocity disturbance is set to 1% of the freestream velocity. The obtained transition locations on the cone surface agree well with each other far both cases. Transition onset is located at about 500 times the nose radius in the leeward section and 750 times the nose radius in the windward section. The frequency spectrum of velocity and pressure fluctuations at different streamwise locations are analyzed and compared with the linear stability theory. The second-mode disturbance wave is deemed to be the dominating disturbance because the growth rate of the second mode is much higher than the first mode. The reason why transition in the leeward section occurs earlier than that in the windward section is analyzed. It is not because of higher local growth rate of disturbance waves in the leeward section, but because the growth start location of the dominating second-mode wave in the leeward section is much earlier than that in the windward section.

Thermocapillary Migration Of Nondeformable Drops

In this paper, we present a numerical study on the thermocapillary migration of drops. The Navier-Stokes equations coupled with the energy conservation equation are solved by the finite-difference front-tracking scheme. The axisymmetric model is adopted in Our simulations, and the drops are assumed to be perfectly spherical and nondeformable. The benchmark simulation starts from the classical initial condition with a uniform temperature gradient. The detailed discussions and physical explanations of migration phenomena are presented for the different values of (1) the Marangoni numbers and Reynolds numbers of continuous phases and drops and (2) the ratios of drop densities and specific heats to those of continuous phases. It is found that fairly large Marangoni numbers may lead to fluctuations in drop velocities at the beginning part of simulations. Finally, we also discuss the influence of initial conditions on the thermocapillary migrations. (C) 2008 American Institute of Physics.

A Pressure-Correction Method And Its Applications On An Unstructured Chimera Grid

In this paper, an unstructured Chimera mesh method is used to compute incompressible flow around a rotating body. To implement the pressure correction algorithm on unstructured overlapping sub-grids, a novel interpolation scheme for pressure correction is proposed. This indirect interpolation scheme can ensure a tight coupling of pressure between sub-domains. A moving-mesh finite volume approach is used to treat the rotating sub-domain and the governing equations are formulated in an inertial reference frame. Since the mesh that surrounds the rotating body undergoes only solid body rotation and the background mesh remains stationary, no mesh deformation is encountered in the computation. As a benefit from the utilization of an inertial frame, tensorial transformation for velocity is not needed. Three numerical simulations are successfully performed. They include flow over a fixed circular cylinder, flow over a rotating circular cylinder and flow over a rotating elliptic cylinder. These numerical examples demonstrate the capability of the current scheme in handling moving boundaries. The numerical results are in good agreement with experimental and computational data in literature. (C) 2007 Elsevier Ltd. All rights reserved.

Coupling Of Evaporation And Thermocapillary Convection In A Liquid Layer With Mass And Heat Exchanging Interface

We propose and analyse a new model of thermocapillary convection with evaporation in a cavity subjected to horizontal temperature gradient, rather than the previously studied model without evaporation. The pure liquid layer with a top free surface in contact with its own vapour is considered in microgravity condition. The computing programme developed for simulating this model integrates the two-dimensional, time-dependent Navier-Stokes equations and energy equation by a second-order accurate projection method. We focus on the coupling of evaporation and thermocapillary convection by investigating the influence of evaporation Biot number and Marangoni number on the interfacial mass and heat transfer. Three different regimes of the coupling mechanisms are found and explained from our numerical results.

A Note On The Numerical Simulations Of Flow Past A Wavy Square-Section Cylinder

The flow past a square-section cylinder with a geometric disturbance is investigated by numerical simulations. The extra terms, due to the introduction of mapping transformation simulating the effect of disturbance into the transformed Navier-Stokes equations, are correctly derived, and the incorrect ones in the previous literature are pointed out and analyzed. Furthermore, the relationship between the vorticity, especially on the cylinder surface, and the disturbance is derived and explained theoretically. The computations are performed at two Reynolds numbers of 100 and 180 and three amplitudes of waviness of 0.006, 0.025 and 0.167 with another aim to explore the effects of different Reynolds numbers and disturbance on the vortex dynamics in the wake and forces on the body. Numerical results have shown that, at the mild waviness of 0.025, the Karman vortex shedding is suppressed completely for Re = 100, while the forced vortex dislocation is appeared in the near wake at the Reynolds number of 180. The drag reduction is up to 21.6% at Re = 100 and 25.7% at Re = 180 for the high waviness of 0.167 compared with the non-wavy cylinder. The lift and the Strouhal number varied with different Reynolds numbers and the wave steepness are also obtained.

Features of the supercritical transition in the wake of a circular cylinder

The features of the wake behind a uniform circular cylinder at Re = 200, which is just beyond the critical Reynolds number of 3-D transition, are investigated in detail by direct numerical simulations by solving 3-D incompressible Navier-Stokes equations using mixed spectral-spectral-element method. The high-order splitting algorithm based on the mixed stiffly stable scheme is employed in the time discretization. Due to the nonlinear evolution of the secondary instability of the wake, the spanwise modes with different wavelengths emerge. The spanwise characteristic length determines the transition features and global properties of the wake. The existence of the spanwise phase difference of the primary vortices shedding is confirmed by Fourier analysis of the time series of the spanwise vorticity and attributed. to the dominant spanwise mode. The spatial energy distributions of various modes and the velocity profiles in the near wake are obtained. The numerical results indicate that the near wake is in 3-D quasi-periodic laminar state with transitional behaviors at this supercritical Reynolds number.

Short-and resonant-range interactions between scales in turbulence and their applications

Interactions between different scales in turbulence were studied starting from the incompressible Navier-Stokes equations. The integral and differential formulae of the short-range viscous stresses, which express the short-range interactions between contiguous scales in turbulence, were given. A concept of the resonant-range interactions between extreme contiguous scales was introduced and the differential formula of the resonant-range viscous stresses was obtained. The short- and resonant-range viscous stresses were applied to deduce the large-eddy simulation (LES) equations as well as the multiscale equations, which are approximately closed and do not contain any empirical constants or relations. The properties and advantages of using the multiscale equations to compute turbulent flows were discussed. The short-range character of the interactions between the scales in turbulence means that the multiscale simulation is a very valuable technique for the calculation of turbulent flows. A few numerical examples were also given.

Vertically forced surface wave in weakly viscous fluids bounded in a circular cylindrical vessel

Two-time scale perturbation expansions were developed in weakly viscous fluids to investigate surface wave motions by linearizing the Navier-Stokes equation in a circular cylindrical vessel which is subject to a vertical oscillation. The fluid field was divided into an outer potential flow region and an inner boundary layer region. A linear amplitude equation of slowly varying complex amplitude, which incorporates a damping term and external excitation, was derived for the weakly viscid fluids. The condition for the appearance of stable surface waves was obtained and the critical curve was determined. In addition, an analytical expression for the damping coefficient was determined and the relationship between damping and other related parameters (such as viscosity, forced amplitude, forced frequency and the depth of fluid, etc.) was presented. Finally, the influence both of the surface tension and the weak viscosity on the mode formation was described by comparing theoretical and experimental results. The results show that when the forcing frequency is low, the viscosity of the fluid is prominent for the mode selection. However, when the forcing frequency is high, the surface tension of the fluid is prominent.

Numerical simulation of Richtmyer-Meshkov instability

The compressible Navier-Stokes equations discretized with a fourth order accurate compact finite difference scheme with group velocity control are used to simulate the Richtmyer-Meshkov (R-M) instability problem produced by cylindrical shock-cylindrical material interface with shock Mach number Ms = 1.2 and density ratio 1:20 (interior density/outer density). Effect of shock refraction, reflection, interaction of the reflected shock with the material interface, and effect of initial perturbation modes on R-M instability are investigated numerically. It is noted that the shock refraction is a main physical mechanism of the initial phase changing of the material surface. The multiple interactions of the reflected shock from the origin with the interface and the R-M instability near the material interface are the reason for formation of the spike-bubble structures. Different viscosities lead to different spike-bubble structure characteristics. The vortex pairing phenomenon is found in the initial double mode simulation. The mode interaction is the main factor of small structures production near the interface.

Numerical estimate of the stability curve for the flow past a rotating cylinder

It is demonstrated that the primary instability of the wake of a two-dimensional circular cylinder rotating with constant angular velocity can be qualitatively well described by the Landau equation. The coefficients of the Landau equation are determined by means of numerical simulations for the Navier-Stokes equations. The critical Reynolds numbers, which depend on the angular velocity of the cylinder, are evaluated correctly by linear regression. (C) 2004 American Institute of Physics.

Numerical simulation of drop Marangoni migration under microgravity

Thermocapillary motion of a drop in a uniform temperature gradient is investigated numerically. The three-dimensional incompressible Navier-Stokes and energy equations are solved by the finite-element method. The front tracking technique is employed to describe the drop interface. To simplify the calculation, the drop shape is assumed to be a sphere. It has been verified that the assumption is reasonable under the microgravity environment. Some calculations have been performed to deal with the thermocapillary motion for the drops of different sizes. It has been verified that the calculated results are in good agreement with available experimental and numerical results. (C) 2003 Elsevier Ltd. All rights reserved.

A dynamic coupling model for hybrid atomistic-continuum computations

A dynamic coupling model is developed for a hybrid atomistic-continuum computation in micro- and nano-fluidics. In the hybrid atomistic-continuum computation, a molecular dynamics (MD) simulation is utilized in one region where the continuum assumption breaks down and the Navier-Stokes (NS) equations are used in another region where the continuum assumption holds. In the overlapping part of these two regions, a constrained particle dynamics is needed to couple the MD simulation and the NS equations. The currently existing coupling models for the constrained particle dynamics have a coupling parameter, which has to be empirically determined. In the present work, a novel dynamic coupling model is introduced where the coupling parameter can be calculated as the computation progresses rather than inputing a priori. The dynamic coupling model is based on the momentum constraint and exhibits a correct relaxation rate. The results from the hybrid simulation on the Couette flow and the Stokes flow are in good agreement with the data from the full MD simulation and the solutions of the NS equations, respectively. (c) 2007 Elsevier Ltd. All rights reserved.

Waverider configurations derived from general conical flowfields

A method based on the computational fluid dynamics (CFD) is presented for a flexible waverider's design. The generating bodies of this method could be any cones. In addition, either the leading edge or the profile of the scramjet's inlet is used as the waverider's definition curve, parameterized by the quadric function, the sigmoid function or the B-spline function. Furthermore, several numerical examples are carried out to validate the method and the relevant codes. The CFD results of the configurations show that all the designs are successful. Moreover, primary suggestions are proposed for practical design by comparing the geometrical and aerodynamic performances of the cone-derived waveriders at Mach 6.