Non-periodic boundary model with soft transition in molecular dynamics simulation

2010 ◽  
Vol 92 (5) ◽  
pp. 50007 ◽  
Author(s):  
Z. G. Huang ◽  
Z. N. Guo ◽  
T. M. Yue ◽  
K. C. Chan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Periodic Boundary ◽  
Dynamics Simulation ◽  
Boundary Model

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.

The Viscous Coefficient Comparison between 2-D and 3-D Fluid Models in Molecular Dynamics Simulations

2011 ◽  
Vol 415-417 ◽  
pp. 62-65
Author(s):  
Dong Yu Xia ◽  
Xi Shan Sun ◽  
Mei Fen Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Periodic Boundary ◽  
Dynamics Simulation ◽  
Fluid Models ◽  
Dynamics Simulations ◽  
D Model ◽  
The Way

Abstract: In this paper，2-D and 3-D fluid models are calculated using equilibrium molecular dynamics simulation, the viscous coefficient and pressure are obtained under periodic boundary. By comparing and analyzing the differences of viscous coefficient and pressure curves between 2-D and 3-D fluid models, the way for how to use 2-D model to get the accurate viscous coefficient is found, the feasibility of 2-D model is discussed.

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