scholarly journals Molecular dynamics simulation of Brownian diffusion boundary conditions for nanoparticles

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Dynamics Simulation ◽  
Brownian Diffusion ◽  
Diffusion Boundary

scholarly journals Investigation of Pressure Effect on Structure of 3Al2O3.2SiO2 System

2019 ◽  
Vol 35 (4) ◽  
Author(s):  
Pham Tri Dung ◽  
Nguyen Quang Bau ◽  
Nguyen Thi Thu Ha ◽  
Mai Thi Lan
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Periodic Boundary ◽  
Pressure Effect ◽  
Bond Angle ◽  
Periodic Boundary Conditions ◽  
Pair Interaction ◽  
Dynamics Simulation

The paper presents research results of structure of the Mullite system (3Al2O3.2SiO2) by  Molecular Dynamics simulation (MDs) using the Born–Mayer– Huggins pair interaction and periodic boundary conditions. The simulation is performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system have been clarified through analysis of the pair radial distribution function, the distribution of coordination number, the bond angle and the link between adjacent TOx units.

Molecular dynamics simulation of planar elongational flow in a nematic liquid crystal based on the Gay–Berne potential

2015 ◽  
Vol 17 (5) ◽  
pp. 3332-3342 ◽  
Author(s):  
Sten Sarman ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Nematic Liquid Crystal ◽  
Equations Of Motion ◽  
Elongational Flow ◽  
Dynamics Simulation ◽  
Planar Elongational Flow

Simulation of a nematic liquid crystal undergoing elongational flow using the SLLOD equations of motion with Kraynik–Reinelt boundary conditions.

Molecular dynamics simulation on kinetic boundary conditions of gas-vapor binary mixture

2016 ◽  
Author(s):  
Kazumichi Kobayashi ◽  
Kiyofumi Sasaki ◽  
Misaki Kon ◽  
Hiroyuki Fujii ◽  
Masao Watanabe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binary Mixture ◽  
Boundary Conditions ◽  
Dynamics Simulation ◽  
Kinetic Boundary
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