Wave packet molecular dynamics simulations of hydrogen under extreme conditions

2001 ◽  
Vol 464 (1-3) ◽  
pp. 267-270 ◽  
Author(s):  
M. Knaup ◽  
G. Zwicknagel ◽  
P.-G. Reinhard ◽  
C. Toepffer
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Extreme Conditions ◽  
Dynamics Simulations

Wave packet molecular dynamics simulations of hydrogen under extreme conditions

2000 ◽  
Vol 10 (PR5) ◽  
pp. Pr5-307-Pr5-310 ◽  
Author(s):  
M. Knaup ◽  
G. Zwicknagel ◽  
P.-G. Reinhard ◽  
C. Toepffer
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Extreme Conditions ◽  
Dynamics Simulations

A Molecular Dynamics Study of Thermal Conductivity in Nanocomposites via the Phonon Wave Packet Method

2009 ◽  
Author(s):  
Zhiting Tian ◽  
Sang Kim ◽  
Ying Sun ◽  
Bruce White
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Phonon Scattering ◽  
Flow Direction ◽  
Normal Incidence ◽  
Material Interfaces ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

The phonon wave packet technique is used in conjunction with the molecular dynamics simulations to directly observe phonon scattering at material interfaces. The phonon transmission coefficient of nanocomposites is examined as a function of the defect size, thin film thickness, orientation of interface to the heat flow direction. To generalize the results based on phonons in a narrow frequency range and at normal incidence, the effective thermal conductivity of the same nanocomposite structure is calculated using non-equilibrium molecular dynamics simulations for model nanocomposites formed by two mass-mismatched Ar-like solids and heterogeneous Si-SiCO2 systems. The results are compared with the modified effective medium formulation for nanocomposites.

Wave Packet Molecular Dynamics simulations of hydrogen at mbar pressures

2002 ◽  
Vol 147 (1-2) ◽  
pp. 202-204 ◽  
Author(s):  
M. Knaup ◽  
P.-G. Reinhard ◽  
C. Toepffer ◽  
G. Zwicknagel
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales

2021 ◽  
Author(s):  
Kien Nguyen-Cong ◽  
Jonathan T. Willman ◽  
Stan G. Moore ◽  
Anatoly B. Belonoshko ◽  
Rahulkumar Gayatri ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Extreme Conditions ◽  
Length Scales ◽  
Experimental Time ◽  
Dynamics Simulations

The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations

2011 ◽  
Vol 134 (6) ◽  
pp. 064502 ◽  
Author(s):  
Francesco Ferrante ◽  
Fabrizio Lo Celso ◽  
Roberto Triolo ◽  
Rusi P. Taleyarkhan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Extreme Conditions ◽  
Dynamics Simulations
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