Reflecting Boundary Conditions for Classical and Quantum Molecular Dynamics Simulations of Nonideal Plasmas

2016 ◽  
Vol 56 (5) ◽  
pp. 448-458 ◽  
Author(s):  
Y. S. Lavrinenko ◽  
I.V. Morozov ◽  
I. A. Valuev
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Nonideal Plasmas ◽  
Dynamics Simulations

Benchmarking the diffusion and viscosity of H-He mixtures in warm dense matter regime by quantum molecular dynamics simulations

2017 ◽  
Vol 24 (5) ◽  
pp. 052903 ◽  
Author(s):  
Zhi-Guo Li ◽  
Wei Zhang ◽  
Zhi-Jian Fu ◽  
Jia-Yu Dai ◽  
Qi-Feng Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dense Matter ◽  
Quantum Molecular Dynamics ◽  
Warm Dense Matter ◽  
Dynamics Simulations

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

2014 ◽  
Vol 140 (18) ◽  
pp. 18A529 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Shinnosuke Hattori ◽  
Rajiv K. Kalia ◽  
Manaschai Kunaseth ◽  
Weiwei Mou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

Vibration of Single- and Double-Layered Graphene Sheets

2011 ◽  
Vol 2 (1) ◽  
Author(s):  
Behrouz Arash ◽  
Quan Wang
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Nonlocal Parameter ◽  
Small Scale ◽  
Graphene Sheets ◽  
Elastic Model ◽  
Resonant Frequencies ◽  
Nonlocal Continuum Theory ◽  
Dynamics Simulations

Free vibration of single- and double-layered graphene sheets is investigated by employing nonlocal continuum theory and molecular dynamics simulations. Results show that the classical elastic model overestimated the resonant frequencies of the sheets by a percentage as high as 62%. The dependence of small-scale effects, sizes of sheets, boundary conditions, and number of layers on vibrational characteristic of single- and double-layered graphene sheets is studied. The resonant frequencies predicted by the nonlocal elastic plate theory are verified by the molecular dynamics simulations, and the nonlocal parameter is calibrated through the verification process. The simulation results reveal that the calibrated nonlocal parameter depends on boundary conditions and vibrational modes. The nonlocal plate model is found to be indispensable in vibration analysis of grapheme sheets with a length less than 8 nm on their sides.

scholarly journals On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
R. Ansari ◽  
A. Momen ◽  
S. Rouhi ◽  
S. Ajori
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Natural Frequency ◽  
Structural Method ◽  
Covalent Bonds ◽  
Carbon Nanocones ◽  
Single Walled Carbon ◽  
Vibrational Behavior ◽  
Dynamics Simulations

The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. In molecular structural approach, point mass and beam elements are employed to model the carbon atoms and the connecting covalent bonds, respectively. Single-walled carbon nanocones with different apex angles are considered. Besides, the vibrational behavior of nanocones under various types of boundary conditions is studied. Predicted natural frequencies are compared with the existing results in the literature and also with the ones obtained by molecular dynamics simulations. It is found that decreasing apex angle and the length of carbon nanocone results in an increase in the natural frequency. Comparing the vibrational behavior of single-walled carbon nanocones under different boundary conditions shows that the effect of end condition on the natural frequency is more prominent for nanocones with smaller apex angles.

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