A Constrained Particle Dynamics for Continuum-Particle Hybrid Method in Micro- and Nano-Fluidics

A hybrid method of continuum and particle dynamics is developed for micro- and nano-fluidics, where fluids are described by a molecular dynamics (MD) in one domain and by the Navier-Stokes (NS) equations in another domain. In order to ensure the continuity of momentum flux, the continuum and molecular dynamics in the overlap domain are coupled through a constrained particle dynamics. The constrained particle dynamics is constructed with a virtual damping force and a virtual added mass force. The sudden-start Couette flows with either non-slip or slip boundary condition are used to test the hybrid method. It is shown that the results obtained are quantitatively in agreement with the analytical solutions under the non-slip boundary conditions and the full MD simulations under the slip boundary conditions.

Dynamics Of Fine Particles In Liquid-Solid Fluidized Beds

On the basis of the Local Equilibrium Model (LEM), fine particles with large Richardson-Zaki exponent n show, under certain conditions during bed expansion and collapse, different dynamic behavior from particles with small n. For an expansion process there may be a concentration discontinuity propagating upward from the distributor, and, on the contrary, for a collapse process there may be a progressively broadening and upward-propagating continuous transition zone instead of discontinuity. The predictions of the bed height variation and the discontinuity trace have been validated experimentally. (c) 2007 Chinese Society of Particuology and Institute of Process Engineering, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

Tolman Effect On Fluid Dynamics In Carbon Nanotubes

The numerical solutions of or(R) given by two different methods (Samsonov et al., 2003; and Lu et al., 2005) are compared with the result that they are coincident closely (the difference is within 4%). We conclude that it is necessary to consider the Tolman correction in the calculation of fluid dynamics in carbon nanotubes. Although our conclusion is the same as that of Prylutskyy et al. (2005), the sign of our Tolman correction is opposite to theirs, and the difference can be attributed to the errors appeared in the paper of Prylutskyy et al.

Molecular Dynamics And Density Functional Studies Of A Body-Centered-Tetragonal Polymorph Of Zno

We report a previously unknown body-centered-tetragonal structure for ZnO. This structure results from a phase transformation from wurtzite in [0001]-oriented nanorods during uniaxial tensile loading and is the most stable phase for ZnO when stress is above 7 GPa. The stress-induced phase transformation has important implications for the electronic, piezoelectric, mechanical, and thermal responses of ZnO. The discovery of this polymorph brings about a more complete understanding of the extent and nature of polymorphism in ZnO. A crystalline structure-load triaxiality map is developed to summarize the relationship between structure and loading.

Size-Dependent Elastic Properties Of Ni Nanofilms By Molecular Dynamics Simulation

Size-dependent elastic properties of Ni nanofilms are investigated by molecular dynamics ( MD) simulations with embedded atom method (EAM). The surface effects are considered by calculating the surface relaxation, surface energy, and surface stress. The Young's modulus and yield stress are obtained as functions of thickness and crystallographic orientation. It is shown that the surface relaxation has important effects on the the elastic properties at nanoscale. When the surface relaxation is outward, the Young's modulus decreases with the film thickness decreasing, and vice versa. The results also show that the yield stresses of the films increase with the films becoming thinner. With the thickness of the nanofilms decreasing, the surface effects on the elastic properties become dominant.

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.

Flow-Induced Vibrations Of A Cylinder With Two Degrees Of Freedom Near Rigid Plane Boundary

Based on similarity analyses, the flow-induced vibrations of a near-wall cylinder with 2 degrees of freedom are investigated experimentally by employing a hydroelastic apparatus in conjunction with a flume. The cylinder's vibration amplitude, vibration frequency and vortex shedding frequency were measured and analyzed. The effects of gap-to-diameter ratio (e,ID) upon the vibration responses are further investigated. The experimental results indicate that, when the reduced velocity (Vr) is small (e.g. Vr = 1.2 similar to 2.6), only streamwise vibration occurs, and its frequency is quite close to its natural frequency in still water. When increasing Vr (e.g. Vr > 3.4), both streamwise and transverse vibrations of the near-wall cylinder may occur. In the examined range of gap-to-diameter ratio (0.42 < e(0)/D < 2.68), 2 vibration stages (in terms of Vr) of streamwise vibrations usually exist: First Streamwise Vibration (FSV) and Second Streamwise Vibration (SSV). In the SSV stage, the vortex shedding frequency may either undergo a jump to that of the streamwise vibration, or stay consistent with that of the transverse vibration. The amplitudes of transverse vibration are usually much larger than those of streamwise vibration for the same value of e(0)/D. The maximum amplitudes of both streamwise and transverse vibration get larger with the increase of e(0)/D (0.42 < e(0)/D < 2.68).

Bubble Dynamics In Nucleate Pool Boiling On Thin Wires In Microgravity

A temperature-controlled pool boiling (TCPB) device has been developed to study the bubble behavior and heat transfer in pool boiling phenomenon both in normal gravity and in microgravity. A thin platinum wire of 60 mu m in diameter and 30 mm in length is simultaneously used as heater and thermometer. The fluid is R113 at 0.1 MPa and subcooled by 26 degrees C nominally for all cases. Three modes of heat transfer, namely single-phase natural convection, nucleate boiling, and two-mode transition boiling, are observed in the experiment both in microgravity aboard the 22nd Chinese recoverable satellite and in normal gravity on the ground before and after the space flight. Dynamic behaviors of vapor bubbles observed in these experiments are reported and analyzed in the present paper. In the regime of fully developed nucleate boiling, the interface oscillation due to coalescence of adjacent tiny bubbles is the primary reason of the departure of bubbles in microgravity. On the contrary, in the discrete bubble regime, it's observed that there exist three critical bubble diameters in microgravity, dividing the whole range of the observed bubbles into four regimes. Firstly, tiny bubbles are continually forming and growing on the heating surface before departing slowly from the wire when their sizes exceed some value of the order of 10(-1) mm. The bigger bubbles with about several millimeters in diameter stay on the wire, oscillate along the wire, and coalesce with adjacent bubbles. The biggest bubble with diameter of the order of 10 mm, which was formed immediately after the onset of boiling, stays continuously

An Approximate Method For Calculation Of Fluid Force And Response Of A Circular Cylinder At Lock-In

In this paper, equations calculating lift force of a rigid circular cyclinder at lock-in uniform flow are deduced in detail. Besides, equations calculating the lift force on a long flexible circular cyclinder at lock-in are deduced based on mode analysis of a multi-degree freedom system. The simplified forms of these equations are also given. Furthermore, an approximate method to predict the forces and response of rigid circular cyclinders and long flexible circular cyclinders at lock-in is introduced in the case of low mass-damping ratio. A method to eliminate one deficiency of these equations is introduced. Comparison with experimental results show the effectiveness of this approximate method.

Stability Of Adhesion Clusters And Cell Reorientation Under Lateral Cyclic Tension

This work is motivated by experimental observations that cells on stretched substrate exhibit different responses to static and dynamic loads. A model of focal adhesion that can consider the mechanics of stress fiber, adhesion bonds, and substrate was developed at the molecular level by treating the focal adhesion as an adhesion cluster. The stability of the cluster under dynamic load was studied by applying cyclic external strain on the substrate. We show that a threshold value of external strain amplitude exists beyond which the adhesion cluster disrupts quickly. In addition, our results show that the adhesion cluster is prone to losing stability under high-frequency loading, because the receptors and ligands cannot get enough contact time to form bonds due to the high-speed deformation of the substrate. At the same time, the viscoelastic stress fiber becomes rigid at high frequency, which leads to significant deformation of the bonds. Furthermore, we find that the stiffness and relaxation time of stress fibers play important roles in the stability of the adhesion cluster. The essence of this work is to connect the dynamics of the adhesion bonds (molecular level) with the cell's behavior during reorientation (cell level) through the mechanics of stress fiber. The predictions of the cluster model are consistent with experimental observations.

Strengthening Mechanisms And Dislocation Dynamics In Twinned Metal Nanowires

Microtwins are frequently observed in face-centered-cubic (fcc) metal nanowires with low stacking fault energy. The authors have previously reported that the tensile Yield strength of copper nanowires can be increased by, the presence of twin boundaries. lit this work, simulations are carried out under both uniaxial tension and compression loading, to demonstrate that the strengthening effects are inherent to these nanowires, independent of the loading condition (tensile/compressive). It appears that the strengthening mechanism of the twinned nanowires can be attributed to stress redistribution due to the change of crystallographic orientations across twin boundaries, which requires larger external stress to make them Yield as compared to the twin-free wire.

Molecular Dynamics Study Of Mechanical Behaviour Of Screw Dislocation During Cutting With Diamond Tip On Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are calculated. A screw dislocation is introduced into workpiece Si. It is found that motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocation is far below the yield strength of Si.

Role Of Vertical Component Of Surface Tension Of The Droplet On The Elastic Deformation Of Pdms Membrane

Poly(dimethylsiloxane) (PDMS) has been widely used in lab-on-a-chip and micro- total analysis systems (mu-TAS), thus wetting and electrowetting behaviors of PDMS are of great importance in these devices. PDMS is a kind of soft polymer material, so the elastic deformation of PDMS membrane by a droplet cannot be neglected due to the vertical component of the interfacial tension between the liquid and vapor, and this vertical component of liquid-vapor surface tension is also balanced by the stress distribution within the PDMS membrane. Such elastic deformation and stress distribution not only affect the exact measurement of contact angle, but also have influence on the micro-fluidic behavior of the devices. Using ANSYS code, we simulated numerically the elastic deformation and stress distribution of PDMS membrane on a rigid substrate due to the liquid-vapor surface tension. It is found that the vertical elastic deformation of the PDMS membrane is on the order of several tens of nanometers due to the application of a droplet with a diameter of 2.31 mm, which is no longer negligible for lab-on-a-chip and mu-TAS. The vertical elastic deformation increases with the thickness of the PDMS membrane, and there exists a saturated membrane thickness, regarded as a semi-infinite membrane thickness, and the vertical elastic deformation reaches a limiting value when the membrane thickness is equal to or thicker than such saturated thickness. (C) Koninklijke Brill NV, Leiden, 2008.

Large Scale Numerical Simulations For Multi-Phase Fluid Dynamics With Moving Interfaces

This short communication presents our recent studies to implement numerical simulations for multi-phase flows on top-ranked supercomputer systems with distributed memory architecture. The numerical model is designed so as to make full use of the capacity of the hardware. Satisfactory scalability in terms of both the parallel speed-up rate and the size of the problem has been obtained on two high rank systems with massively parallel processors, the Earth Simulator (Earth simulator research center, Yokohama Kanagawa, Japan) and the TSUBAME (Tokyo Institute of Technology, Tokyo, Japan) supercomputers.