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

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.

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Initial Decomposition Reactions of Bicyclo-HMX [BCHMX orcis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp510328d ◽

2015 ◽

pp. 150123143703008 ◽

Cited By ~ 2

Author(s):

Cai-Chao Ye ◽

Qi An ◽

William A. Goddard ◽

Tao Cheng ◽

Sergey Zybin ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Quantum Molecular Dynamics ◽

Decomposition Reactions ◽

Dynamics Simulations

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Quantum molecular dynamics simulations for the nonmetal-metal transition in fluid nitrogen oxide

Journal of Applied Physics ◽

10.1063/1.4739716 ◽

2012 ◽

Vol 112 (3) ◽

pp. 033501 ◽

Cited By ~ 5

Author(s):

Yujuan Zhang ◽

Cong Wang ◽

Fawei Zheng ◽

Ping Zhang

Keyword(s):

Molecular Dynamics ◽

Nitrogen Oxide ◽

Molecular Dynamics Simulations ◽

Quantum Molecular Dynamics ◽

Dynamics Simulations

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

Shock and Vibration ◽

10.1155/2014/410783 ◽

2014 ◽

Vol 2014 ◽

pp. 1-8 ◽

Cited By ~ 4

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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