scholarly journals Reflecting boundary conditions for classical molecular dynamics simulations of nonideal plasmas

2016 ◽  
Vol 774 ◽  
pp. 012148 ◽  
Author(s):  
Ya S Lavrinenko ◽  
I V Morozov ◽  
I A Valuev
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Nonideal Plasmas ◽  
Dynamics Simulations

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

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.

Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

2008 ◽  
Vol 121 (5-6) ◽  
pp. 321-326 ◽  
Author(s):  
Hassan K. Khartabil ◽  
Marilia T. C. Martins-Costa ◽  
Philippe C. Gros ◽  
Yves Fort ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations
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