Efficient parallel algorithms for molecular dynamics simulation involving three-body potential: application to the Axilrod-Teller fluid at constant pressure

1998 ◽  
Author(s):  
I. Charpentier ◽  
N. Jakse
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Parallel Algorithms ◽  
Potential Application ◽  
Constant Pressure ◽  
Dynamics Simulation ◽  
Three Body ◽  
Body Potential

Molecular dynamics simulation of CuI using a three-body potential

2000 ◽  
Vol 12 (28) ◽  
pp. 6173-6182 ◽  
Author(s):  
W Sekkal ◽  
A Zaoui ◽  
A Laref ◽  
M Certier ◽  
H Aourag
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Three Body ◽  
Body Potential

Effect of Size on the Mechanical Properties of Rh-20at%Pd Nanowire

2011 ◽  
Vol 403-408 ◽  
pp. 1173-1177
Author(s):  
Jamal Davoodi ◽  
Mohammad Javad Moradi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Constant Pressure ◽  
Young Modulus ◽  
Dynamics Simulation ◽  
Many Body ◽  
Temperature Constant ◽  
Body Potential

The aim of this research was to calculate Yong modulus, Bulk modulus and the elastic constants of Rh-20at%Pd (atom percent) nanowire. The molecular dynamics simulation technique was used to calculate the mechanical properties at constant temperature, constant pressure ensemble. The cohesive energy of the model nanowire systems was calculated by Quantum Sutton-Chen many body potential. The temperature and the pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, respectivly. In addition effects of the diameter of nanowire on the mechanical properties were studied. The obtained results show that, when the diameter of Rh-Pd nanowire increase, elastic constants, bulk modulus and Young modulus all increase, and when the diameter reaches about 5.5 nm, the properties began to level off and remain constant.

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