scholarly journals Study of the stability and unfolding mechanism of BBA1 by molecular dynamics simulations at different temperatures

1999 ◽  
Vol 8 (6) ◽  
pp. 1292-1304 ◽  
Author(s):  
Lu Wang ◽  
Yong Duan ◽  
Rebecca Shortle ◽  
Barbara Imperiali ◽  
Peter A. Kollman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Different Temperatures ◽  
The Stability ◽  
Dynamics Simulations

New molecular insights into the stability of Ni–Pd hollow nanoparticles

2017 ◽  
Vol 4 (10) ◽  
pp. 1679-1690 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Esmat Mehrjouei ◽  
Amir Nasser Shamkhali ◽  
Mohsen Abbaspour ◽  
Sirous Salemi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Behavior ◽  
Molecular Dynamics Simulations ◽  
Structural Evolution ◽  
Hollow Nanoparticles ◽  
The Stability ◽  
Dynamics Simulations

Molecular dynamics simulations were used to investigate the structural evolution and thermal behavior of Ni–Pd hollow nanoparticles.

Deformation Behaviour of Single Linear Surface Defect Nickel Nanowire at Different Temperatures Studied by Molecular Dynamics Simulations

2020 ◽  
Vol 978 ◽  
pp. 428-435
Author(s):  
Krishna Chaitanya Katakam ◽  
Natraj Yedla
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Surface Defect ◽  
Deformation Behaviour ◽  
Stacking Faults ◽  
Effect Of Temperature ◽  
Dislocation Densities ◽  
Different Temperatures ◽  
Nickel Nanowire ◽  
Dynamics Simulations

The mechanical properties and deformation mechanism of nickel nanowire of dimension 100 Å (x-axis) × 1000 Å (y-axis) × 100 Å (z-axis) containing a single linear surface defect is studied at different temperatures using molecular dynamics simulations. The defect is created by deleting a row of atoms on the surface and is inclined at 25° to the loading axis. The tensile test is carried out at 0.01 K, 10 K, 100 K and 300 K temperature and 108 s-1strain rate. To determine the effect of temperature on the stress-strain curves, fracture and failure mechanism, a thorough investigation has taken place. Maximum strength of 21.26 GPa is observed for NW deformed at 0.01 K temperature and the strength decreased with increase in temperature. Through slip lines, the deformation relief pattern taken place by developing the extrusion areas along with intrusion over the surface defect area in all NWs deformed at respective temperatures. Further it is observed that fracture strains decrease with increase in temperature. After yielding, stacking faults associated with dislocations are generated by slip on all four {111} planes. Different type of dislocations with both intrinsic and extrinsic stacking faults are noticed. Out of all dislocation densities, Shockley partial dislocation densities has recorded a maximum value.

scholarly journals Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations

2017 ◽  
Vol 19 (24) ◽  
pp. 15933-15941 ◽  
Author(s):  
Xinyu Wang ◽  
Jingchao Zhang ◽  
Yue Chen ◽  
Paddy K. L. Chan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductor ◽  
Thermal Transport ◽  
Different Temperatures ◽  
Dynamics Simulations

We investigate the thermal transport across graphene and an organic semiconductor at different temperatures, levels of hydrogenation and vacancies.

MOLECULAR DYNAMICS SIMULATIONS OF CARBON NANOTUBE-BASED OSCILLATORS HAVING TOPOLOGICAL DEFECTS

2011 ◽  
Vol 10 (01n02) ◽  
pp. 355-359 ◽  
Author(s):  
MATUKUMILLI. V. D. PRASAD ◽  
BAIDURYA BHATTACHARYA
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Topological Defects ◽  
Oscillatory Behavior ◽  
Vacancy Defect ◽  
Single Vacancy ◽  
Vacancy Defects ◽  
The Stability ◽  
Dynamics Simulations

Effect of vacancy and Stone–Wales defects on the oscillatory behavior of (5,5)/(10,10) carbon nanotube-based oscillator are studied using NVE molecular dynamics simulations. Results show that defects reduce stability of the oscillators. Effect of single vacancy defect on stability is very small, whereas Stone–Wales defect considerably reduces the stability thereby damping the oscillations quickly. Further increase in density of vacancy defects causes a monotonic decrease of stability of oscillator. In all cases the initial temperature (1 and 300 K) had almost no effect on the oscillation stability.

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