scholarly journals Periodic boundary condition induced breakdown of the equipartition principle and other kinetic effects of finite sample size in classical hard-sphere molecular dynamics simulation

2006 ◽  
Vol 125 (16) ◽  
pp. 164102 ◽  
Author(s):  
Randall B. Shirts ◽  
Scott R. Burt ◽  
Aaron M. Johnson
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Periodic Boundary Condition ◽  
Periodic Boundary ◽  
Dynamics Simulation ◽  
Finite Sample ◽  
Finite Sample Size ◽  
Kinetic Effects

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.

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