scholarly journals Microscopic Symmetry Imposed by Rotational Symmetry Boundary Conditions in Molecular Dynamics Simulation

2011 ◽  
Vol 7 (10) ◽  
pp. 3346-3353 ◽  
Author(s):  
Amitava Roy ◽  
Carol Beth Post
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Rotational Symmetry ◽  
Dynamics Simulation

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

scholarly journals Thermal Vibration-Induced Rotation of Nano-Wheel: A Molecular Dynamics Study

2018 ◽  
Vol 19 (11) ◽  
pp. 3513 ◽  
Author(s):  
Haiyan Duan ◽  
Jiao Shi ◽  
Kun Cai ◽  
Qing-Hua Qin
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Low Temperature ◽  
Rotational Speed ◽  
Room Temperature ◽  
Rotational Symmetry ◽  
Rotational Frequency ◽  
Dynamics Simulation ◽  
Zero Moment

By bending a straight carbon nanotube and bonding both ends of the nanotube, a nanoring (or nano-wheel) is produced. The nanoring system can be driven to rotate by fixed outer nanotubes at room temperature. When placing some atoms at the edge of each outer tube (the stator here) with inwardly radial deviation (IRD), the IRD atoms will repulse the nanoring in their thermally vibration-induced collision and drive the nanoring to rotate when the repulsion due to IRD and the friction with stators induce a non-zero moment about the axis of rotational symmetry of the ring. As such, the nanoring can act as a wheel in a nanovehicle. When the repulsion is balanced with the intertubular friction, a stable rotational frequency (SRF) of the rotor is achieved. The results from the molecular dynamics simulation demonstrate that the nanowheel can work at extremely low temperature and its rotational speed can be adjusted by tuning temperature.

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