scholarly journals From hard spheres and cubes to nonequilibrium maps with thirty-some years of thermostatted molecular dynamics

2020 ◽  
Vol 153 (7) ◽  
pp. 070901 ◽  
Author(s):  
William Graham Hoover ◽  
Carol Griswold Hoover
Keyword(s):  
Molecular Dynamics ◽  
Hard Spheres

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.

Molecular dynamics of hard sphere. III. Hard spheres in an almost spherical container

1988 ◽  
Vol 88 (7) ◽  
pp. 4448-4450 ◽  
Author(s):  
Y. P. Carignan ◽  
T. Vladimiroff ◽  
A. K. Macpherson
Keyword(s):  
Molecular Dynamics ◽  
Hard Sphere ◽  
Hard Spheres ◽  
Spherical Container

Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations

2019 ◽  
Vol 21 (4) ◽  
pp. 1656-1670 ◽  
Author(s):  
Itziar Zubieta ◽  
Miguel Vázquez del Saz ◽  
Pablo Llombart ◽  
Carlos Vega ◽  
Eva G. Noya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Spheres ◽  
Crystal Nucleation ◽  
Brute Force ◽  
Dynamics Simulations

Crystal nucleation of repulsive hard-dumbbells from the sphere to the two tangent spheres limit is investigated at moderately high metastability by brute-force molecular dynamics simulations.

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