Molecular dynamics simulations of shock waves using the absorbing boundary condition: A case study of methane

2007 ◽  
Vol 76 (22) ◽  
Author(s):  
Alexey V. Bolesta ◽  
Lianqing Zheng ◽  
Donald L. Thompson ◽  
Thomas D. Sewell
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Shock Waves ◽  
Molecular Dynamics Simulations ◽  
Absorbing Boundary Condition ◽  
Absorbing Boundary ◽  
Dynamics Simulations

Molecular Dynamics Simulations on Internal Structures of Normal Shock Waves in Lennard-Jones Liquids

1995 ◽  
Vol 117 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Akira Satoh
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Mach Number ◽  
Shock Waves ◽  
Molecular Dynamics Simulations ◽  
Normal Shock ◽  
Lennard Jones ◽  
Internal Structures ◽  
Dynamics Simulations ◽  
Shock Fronts

The present paper describes a highly efficient method for simulating the generation of shock waves in liquids by using the periodic-shell boundary condition, which is an outer boundary condition for molecular dynamics simulations. This method is used to simulate normal shock waves in Lennard-Jones liquids, clarifying the internal structures of shock fronts and the dependence of shock thicknesses on the shock Mach number. The present method significantly decreases computation times because it enables us to simulate only the shock fronts. Some of the main results derived by these simulations of molecular dynamics are that an overshoot in the profile of longitudinal temperature arises in liquid shock waves as well as in gas shock waves, that the thickness of shock front decreases with increasing Mach number, and that this thickness is about two times the diameter of molecules when the Mach number is 4.

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

Initial Decomposition of the Condensed-Phase β-HMX under Shock Waves: Molecular Dynamics Simulations

2012 ◽  
Vol 116 (46) ◽  
pp. 13696-13704 ◽  
Author(s):  
Ni-Na Ge ◽  
Yong-Kai Wei ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
Feng Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Shock Waves ◽  
Molecular Dynamics Simulations ◽  
Condensed Phase ◽  
Dynamics Simulations
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