Significant curvature effects of partially charged carbon nanotubes on electrolyte behavior investigated using Monte Carlo simulations

2016 ◽  
Vol 18 (21) ◽  
pp. 14543-14548 ◽  
Author(s):  
T. Ohba
Keyword(s):  
Carbon Nanotubes ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Curvature Effects ◽  
System P ◽  
Cation Adsorption

A strong inclination of cation adsorption in a curved π-conjugated system.

Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca–Mg–Ni ternary system

2017 ◽  
Vol 19 (19) ◽  
pp. 12056-12063 ◽  
Author(s):  
S. Zhao ◽  
J. H. Li ◽  
S. M. An ◽  
S. N. Li ◽  
B. X. Liu
Keyword(s):  
Monte Carlo ◽  
Metallic Glass ◽  
Ternary System ◽  
Monte Carlo Simulations ◽  
Glass Formation ◽  
Interatomic Potential ◽  
Atomistic Modeling ◽  
System P

A realistic interatomic potential was first constructed for the Ca–Mg–Ni system and then applied to Monte Carlo simulations to predict the favored composition for metallic glass formation in the ternary system.

scholarly journals Computational assisted design of the favored composition for metallic glass formation in a Ca–Mg–Cu system

RSC Advances ◽  
2017 ◽  
Vol 7 (62) ◽  
pp. 39082-39088
Author(s):  
S. Zhao ◽  
J. H. Li ◽  
S. M. An ◽  
S. N. Li ◽  
B. X. Liu
Keyword(s):  
Monte Carlo ◽  
Metallic Glass ◽  
Monte Carlo Simulations ◽  
Glass Formation ◽  
Interatomic Potential ◽  
System P

Based on the constructed realistic interatomic potential, the favored compositions of the Ca–Mg–Cu metallic glass are well predicted by Monte Carlo simulations.

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