WAVE PACKET MOLECULAR DYNAMICS SIMULATIONS OF THE EQUATION OF STATE OF HYDROGEN AND DEUTERIUM UNDER EXTREME CONDITIONS

2001 ◽  
Author(s):  
M. KNAUP ◽  
P.-G. REINHARD ◽  
C. TOEPFFER
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
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.

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

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
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