Dynamical properties of the argon-krypton clusters: molecular dynamics calculations

1997 ◽  
Vol 410-411 ◽  
pp. 507-511 ◽  
Author(s):  
A. Dawid ◽  
Z. Gburski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Calculations ◽  
Dynamical Properties

scholarly journals Thermodynamic and dynamical properties of the hard sphere system revisited by molecular dynamics simulation

2019 ◽  
Vol 21 (13) ◽  
pp. 6886-6899 ◽  
Author(s):  
Sławomir Pieprzyk ◽  
Marcus N. Bannerman ◽  
Arkadiusz C. Brańka ◽  
Maciej Chudak ◽  
David M. Heyes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Large System ◽  
Dynamics Simulation ◽  
Molecular Dynamics Calculations ◽  
Dynamical Properties ◽  
Number Of Particles

Revised thermodynamic and dynamical properties of the hard sphere (HS) system are obtained from extensive molecular dynamics calculations carried out with large system sizes (number of particles, N) and long times.

Structural and Dynamical Properties of Nanocrystalline Krypton

1997 ◽  
Vol 11 (15) ◽  
pp. 681-690
Author(s):  
N. S. Athanasiou
Keyword(s):  
Molecular Dynamics ◽  
Pair Potential ◽  
Velocity Autocorrelation Function ◽  
Low Frequencies ◽  
Velocity Autocorrelation ◽  
Molecular Dynamics Calculations ◽  
Cluster Properties ◽  
Dynamical Properties ◽  
Nano Cluster ◽  
Number Of Particles

In this paper we discuss structural and dynamical properties of nano-clusters. The study is based on molecular dynamics calculations. In particular, the behavior of the following functions have been studied: single-particle distribution function, velocity autocorrelation function and the generalized phonon density of states (PDOS). The calculations have been done for krypton since for this material a realistic pair potential is available (Barker et al. potential). In order to have more informations about the nano-cluster properties, we also performed molecular dynamics calculations for the bulk. The comparison of the bulk results with the nano-cluster results shows that the shift of the cluster PDOS to low frequencies, caused from the different number of particles.

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

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