Study of Molecular Dynamic Simulation of Poiseuille Flow in a Microchannel

2008 ◽  
Author(s):  
Chao Liu ◽  
Binwu Liu ◽  
Hualing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Velocity Profile ◽  
Temperature Profile ◽  
Dynamics Simulation ◽  
Navier Stokes ◽  
Large Jump ◽  
Wall Collision ◽  
Non Equilibrium Molecular Dynamics ◽  
Energy Equations ◽  
Good Agreement

A flow wall collision model between two parallel plane walls was established for argon fluid through a microchannel under the condition of action of periodical external force. Based on this model, two kinds of wall (hydrophilic and hydrophobic) were applied on the flow simulations from non-equilibrium molecular dynamics (NEMD). There are 864 fluid particles and wall particles separately in the simulated system. The non-dimension height of microchannel is 9.667. The velocity profile and temperature profile of argon fluid in hydrophilic microchannel predicted by molecular dynamics simulation are in good agreement with the analytical solution based on the Navier–Stokes and energy equations. The velocity profile and the temperature profile experience a large jump in the layers close to the hydrophobic wall.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

GRANULAR MEDIA ON A VIBRATING PLATE: A MOLECULAR DYNAMICS SIMULATION

1993 ◽  
Vol 07 (09n10) ◽  
pp. 1779-1788 ◽  
Author(s):  
JASON A.C. GALLAS ◽  
HANS J. HERRMANN ◽  
STEFAN SOKOLOWSKI
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Granular Materials ◽  
Granular Medium ◽  
Granular Media ◽  
Dynamics Simulation ◽  
Dissipation Of Energy ◽  
Conveyor Belts ◽  
Good Agreement ◽  
Vibrating Plate

When sand or other granular materials are shaken, poured or sheared many intriguing phenomena can be observed. We will model the granular medium by a packing of elastic spheres and simulate it via Molecular Dynamics. Dissipation of energy and shear friction at collisions are included. The onset of fluidization can be determined and is in good agreement with experiments. On a vibrating plate we observe the formation of convection cells due to walls or amplitude modulations. Density and velocity profiles on conveyor belts are measured and the influence of an obstacle discussed. We mention various types of rheology for flow down an inclined chute or through a pipe and outflowing containers.

Effects of Stone-Wales Defects on the Thermal Conductivity of Carbon Nanotubes

2012 ◽  
Vol 134 (9) ◽  
Author(s):  
Li Wei ◽  
Feng Yanhui ◽  
Peng Jia ◽  
Zhang Xinxin
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Ambient Temperature ◽  
Temperature Profile ◽  
Defect Position ◽  
Non Equilibrium Molecular Dynamics ◽  
Increasing Temperature ◽  
Dynamics Method

The thermal conductivity of carbon nanotubes with Stone-Wales (SW) defects was investigated using non-equilibrium molecular dynamics method. The defect effects were analyzed by the temperature profile and local thermal resistance of the nanotubes with one or more SW defects and further compared with perfect tubes. The influences of the defect concentration, the length, the chirality and the radius of tubes and the ambient temperature were studied. It was demonstrated that a sharp jump in the temperature profile occurred at defect position due to a higher local thermal resistance, thus dramatically reducing the thermal conductivity of the nanotube. As the number of SW defects increases, the thermal conductivity decreases. Relative to the chirality, the radius has greater effects on the thermal conductivity of tubes with SW defects. With the similar radius, the thermal conductivity of armchair nanotube is higher than that of zigzag one. The shorter nanotube is more sensitive to the defect than the longer one. Thermal conductivity of the nanotube increases with ambient temperature, reaches a peak, and then decreases with increasing temperature.

Improving the performance of the condenser fan in a subway train against the effects of crosswind flow by placing barriers

2019 ◽  
Vol 234 (2) ◽  
pp. 214-225
Author(s):  
Reza NB Abadi ◽  
Mahdi Deymi-Dashtebayaz ◽  
Niki Rezazadeh
Keyword(s):  
Heat Transfer ◽  
Numerical Modeling ◽  
Velocity Profile ◽  
Air Temperature ◽  
Rotating Flows ◽  
Navier Stokes ◽  
Rotational Flow ◽  
Parallel Lines ◽  
Subway Train ◽  
Energy Equations

In this paper, the effect of crosswind flow and barrier placement on the performance of the condenser fan in a subway train is investigated. In addition, the amount of heat transfer on the condenser tubes is also analyzed. At different velocities of the train, variations in the velocity profile and drag force are determined for various geometries including triangular, rectangular, symmetric triangular barriers, and a barrier with parallel lines outside of the fan. Navier–Stokes, energy equations, and k– ω turbulence model have been used for the numerical modeling of the turbulent and incompressible flow. The results show that due to the created vortices behind the triangular and rectangular barriers, a negative velocity on the outflow of the fan is observed. Also, the symmetric triangular barrier minimizes the rotational flow on the top of the fan, and parallel paths have the most impact on the improvement of the fan's performance due to the elimination of all rotating flows. Finally, variations in temperature on the condenser tubes in the presence of barriers that are placed in the middle gap between the holes on the top of the condenser tubes are determined. These barriers move the crosswind flow toward the condenser tubes and decrease the output air temperature of the condenser.

THE CORRELATION BETWEEN BOND ANGLE DISTRIBUTION AND THE COORDINATION OF SILICA LIQUID UNDER PRESSURE

2012 ◽  
Vol 26 (20) ◽  
pp. 1250117 ◽  
Author(s):  
L. T. VINH ◽  
N. V. HUY ◽  
P. K. HUNG
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Bond Angle ◽  
Simple Expression ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Bond Angle Distribution ◽  
Simulation Results ◽  
Substantial Change ◽  
Good Agreement

Molecular dynamics simulation is carried out for liquid SiO 2 at pressure ranged from zero to 30 GPa and by using BKS, Born–Mayer type and Morse–Stretch potentials. The constructed models reproduce well the experimental data in terms of mean coordination number, bond angle and pair radial distribution function. Furthermore, the density of all samples can be expressed by a linear function of fractions SiO x. It is found that the topology of units SiO x and linkages OSi y is unchanged upon compression although the liquid undergoes substantial change in its network structure. Consequently, the partial bond angle distribution for SiO x and OSi y is identical for all samples constructed by the same potential. This result allows to establishing a simple expression between total bond angle distribution (BAD) and fraction of SiO x and OSi y. The simulation shows a good agreement between the calculation and simulation results for both total O–Si–O and Si–O–Si BADs. This supports a technique to estimate amount of units SiO x and linkages OSi y on base of total Si–O–Si and O–Si–O BADs measured experimentally.

Non-Equilibrium Molecular Dynamics Simulation of the Rapid Solidification of Metals

1989 ◽  
Vol 159 ◽  
Author(s):  
Cliff F. Richardson ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Picosecond Laser ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Non Equilibrium Molecular Dynamics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Non Equilibrium

ABSTRACTThe ultra-rapid melting and subsequent resolidification of Embedded Atom Method models of the fcc metals copper and gold are followed using a Non-Equilibrium Molecular Dynamics computer simulation method. Results for the resolidification of an exposed (100) face of copper at room temperature are in good agreement with recent experiments using a picosecond laser. At T = 0.5 Tm, the morphology of the solid/liquid interface is shown to be similar to a Lennard-Jones model. The morphology of the crystal-vapor interface at 92% of Tm shows a significant disordering of the topmost layers. Difficulties with the EAM model for gold are observed. Comparison of the Baskes et al. and Oh and Johnson embedding functions are discussed.

scholarly journals Event-Driven Molecular Dynamics Simulation of Hard-Sphere Gas Flows in Microchannels

2015 ◽  
Vol 2015 ◽  
pp. 1-12 ◽  
Author(s):  
Volkan Ramazan Akkaya ◽  
Ilyas Kandemir
Keyword(s):  
Molecular Dynamics ◽  
Hard Sphere ◽  
Stokes Equations ◽  
Hard Spheres ◽  
Flow Characteristics ◽  
Dynamics Simulation ◽  
Navier Stokes ◽  
Gas Flows ◽  
Linearized Boltzmann Equation ◽  
Event Driven

Classical solution of Navier-Stokes equations with nonslip boundary condition leads to inaccurate predictions of flow characteristics of rarefied gases confined in micro/nanochannels. Therefore, molecular interaction based simulations are often used to properly express velocity and temperature slips at high Knudsen numbers (Kn) seen at dilute gases or narrow channels. In this study, an event-driven molecular dynamics (EDMD) simulation is proposed to estimate properties of hard-sphere gas flows. Considering molecules as hard-spheres, trajectories of the molecules, collision partners, corresponding interaction times, and postcollision velocities are computed deterministically using discrete interaction potentials. On the other hand, boundary interactions are handled stochastically. Added to that, in order to create a pressure gradient along the channel, an implicit treatment for flow boundaries is adapted for EDMD simulations. Shear-Driven (Couette) and Pressure-Driven flows for various channel configurations are simulated to demonstrate the validity of suggested treatment. Results agree well with DSMC method and solution of linearized Boltzmann equation. At low Kn, EDMD produces similar velocity profiles with Navier-Stokes (N-S) equations and slip boundary conditions, but as Kn increases, N-S slip models overestimate slip velocities.

scholarly journals Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation

2012 ◽  
Vol 38 (7) ◽  
pp. 540-553 ◽  
Author(s):  
Hendrik Frentrup ◽  
Carlos Avendaño ◽  
Martin Horsch ◽  
Alaaeldin Salih ◽  
Erich A. Müller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium
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