Molecular Dynamics. VI. Free‐Path Distributions and Collision Rates for Hard‐Sphere and Square‐Well Molecules

1968 ◽  
Vol 49 (4) ◽  
pp. 1458-1473 ◽  
Author(s):  
T. Einwohner ◽  
B. J. Alder
Keyword(s):  
Molecular Dynamics ◽  
Free Path ◽  
Hard Sphere ◽  
Square Well

Molecular Dynamics Studies of Two Particles in a Rectangular Box: Hard-Sphere and Square-Well Interactions

Adsorption ◽  
2005 ◽  
Vol 11 (S1) ◽  
pp. 373-378
Author(s):  
Soong-Hyuck Suh ◽  
Jae-Wook Lee ◽  
Hee Moon ◽  
James M. D. Macelroy
Keyword(s):  
Molecular Dynamics ◽  
Hard Sphere ◽  
Square Well

Perturbation version of the Percus–Yevick equation: the square-well potential

1978 ◽  
Vol 56 (6) ◽  
pp. 721-726 ◽  
Author(s):  
R. V. Gopala Rao ◽  
R. N. Joarder
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Correlation Function ◽  
Hard Sphere ◽  
Direct Correlation Function ◽  
Static Structure ◽  
Structure Factors ◽  
Perturbation Potential ◽  
Square Well ◽  
Molecular Dynamics Results

A perturbation treatment of the direct correlation function for the attractive forces in a fluid with the hard sphere reference system is given and the static structure factors are calculated in the framework of a square-well potential. The compressibility equation of state obtained analytically predicts the pressure very well for a relatively small perturbation potential. All these calculations are compared with Monte Carlo and molecular dynamics results of other workers for this system.

scholarly journals Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1982
Author(s):  
Paul Desmarchelier ◽  
Alice Carré ◽  
Konstantinos Termentzidis ◽  
Anne Tanguy
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Path ◽  
Mean Free Path ◽  
Strong Increase ◽  
Moderate Increase ◽  
Energy Propagation ◽  
The Mean ◽  
Dynamics Simulations

In this article, the effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using molecular dynamics simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an interconnected mesh of nanowires. Wave-packet simulations scanning different polarizations and frequencies reveal that the interconnection of the nanoinclusions at constant volume fraction induces a strong increase of the mean free path of high frequency phonons, but does not affect the energy diffusivity. The mean free path and energy diffusivity are then used to estimate the thermal conductivity, showing an enhancement of the effective thermal conductivity due to the existence of crystalline structural interconnections. This enhancement is dominated by the ballistic transport of phonons. Equilibrium molecular dynamics simulations confirm the tendency, although less markedly. This leads to the observation that coherent energy propagation with a moderate increase of the thermal conductivity is possible. These findings could be useful for energy harvesting applications, thermal management or for mechanical information processing.

Molecular dynamics of a hard sphere fluid in small pores

1979 ◽  
Vol 38 (4) ◽  
pp. 1061-1066 ◽  
Author(s):  
G. Subramanian ◽  
H.T. Davis
Keyword(s):  
Molecular Dynamics ◽  
Hard Sphere ◽  
Hard Sphere Fluid

scholarly journals Dimension-free path-integral molecular dynamics without preconditioning

2020 ◽  
Vol 152 (10) ◽  
pp. 104102 ◽  
Author(s):  
Roman Korol ◽  
Jorge L. Rosa-Raíces ◽  
Nawaf Bou-Rabee ◽  
Thomas F. Miller
Keyword(s):  
Molecular Dynamics ◽  
Free Path ◽  
Path Integral

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.

Sign in / Sign up

Export Citation Format

Share Document