Molecular Dynamics Studies of the Adatom Induced Rearrangement of the Silicon {100} Surface

1987 ◽  
Vol 94 ◽  
Author(s):  
Donald W. Brenner ◽  
Barbara J. Garrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Critical Role ◽  
High Energy ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Ion Channeling ◽  
Scale Models ◽  
Silicon Growth ◽  
Reconstructed Surface

ABSTRACTA molecular dynamics simulation of the silicon adatom induced rearrangement of the silicon {100} symmetric dimer reconstructed surface has been performed. Surface diffusion is proposed to play a critical role in the reordering of this surface which leads to good epitaxy while it plays much less of a role in the reordering induced by an amorphous overlayer. These results are used to provide atomic-scale models which are consistent with high-energy ion channeling/blocking and LEED studies by Gossman and Feldman of the initial stages of silicon growth on this surface.

scholarly journals Comparative Studies on Water Self-Diffusivity Confined in Graphene Nanogap: Molecular Dynamics Simulation

2016 ◽  
Author(s):  
Mohammad Moulod ◽  
Gisuk Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Water Transport ◽  
Surface Interactions ◽  
Bulk Water ◽  
Water Desalination ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Interatomic Potentials

Fundamental understanding of the water in graphene is crucial to optimally design and operate the sustainable energy, water desalination, and bio-medical systems. A numerous atomic-scale studies have been reported, primarily articulating the surface interactions (interatomic potentials) between the water and graphene. However, a systematic comparative study among the various interatomic potentials is rare, especially for the water transport confined in the graphene nanostructure. In this study, the effects of different interatomic potentials and gap sizes on water self-diffusivity are investigated using the molecular dynamics simulation at T = 300 K. The water is confined in the rigid graphene nanogap with the various gap sizes Lz = 0.7 to 4.17 nm, using SPC/E and TIP3P water models. The water self-diffusivity is calculated using the mean squared displacement approach. It is found that the water self-diffusivity in the confined region is lower than that of the bulk water, and it decreases as the gap size decreases and the surface energy increases. Also, the water self-diffusivity nearly linearly decreases with the increasing surface energy to reach the bulk water self-diffusivity at zero surface energy. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

Molecular Dynamics Simulations of Hot Electrons and Lattice Relaxation in Realistic Cascade Volumes

1992 ◽  
Vol 278 ◽  
Author(s):  
A.M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Classical Mechanics ◽  
Lattice Relaxation ◽  
Simulation Method ◽  
High Energy ◽  
Hot Electrons ◽  
Dynamics Simulation ◽  
Dynamics Simulations

AbstractThis work presents a molecular dynamics simulation method designed to describe the processes of electron and lattice relaxation taking place in typical cascade volumes formed by high-energy implants. The simulation method is based on classical mechanics and includes the motions of electrons and nuclei. The results are in agreement with experiments.

Zn2+ion of the snake venom metalloproteinase (SVMP) plays a critical role in ligand binding: a molecular dynamics simulation study

RSC Advances ◽  
2015 ◽  
Vol 5 (86) ◽  
pp. 70566-70576 ◽  
Author(s):  
Sathishkumar Chinnasamy ◽  
Selvaraman Nagamani ◽  
Karthikeyan Muthusamy
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ligand Binding ◽  
Blood Coagulation ◽  
Snake Venom ◽  
Simulation Study ◽  
Tissue Damage ◽  
Critical Role ◽  
Dynamics Simulation ◽  
Snake Venom Metalloproteinase

Snake venom metalloproteinase (SVMP) is one of the major components of snake venom and it is a root causative agent for edema, local tissue damage, inflammation, blood coagulation and hemorrhage during the snake bite.

Molecular Dynamics Simulation of Surface Effect on Tensile Deformation of Single Crystalline Copper

2014 ◽  
Vol 620 ◽  
pp. 61-66 ◽  
Author(s):  
Qiang Gao ◽  
Yong Bo Guo ◽  
Ying Chun Liang ◽  
Qing Chun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Tensile Deformation ◽  
Surface Effect ◽  
High Energy ◽  
Dislocation Nucleation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Crystal Plane ◽  
Single Crystalline ◽  
Tensile Process

Based on molecular dynamics method, the tensile process of single crystalline Cu nanorod and single crystalline Cu bulk were simulated at atomic scale. The motion of atoms, total energy of atom-strain curves and number of dislocation atom-strain curves during the tensile process were acquired. The results shown that surface effect has a significant effect on the tensile mechanical properties of single crystalline Cu nanorod. For single crystalline Cu nanorod, the energy of atoms in the edges and surface were higher than the energy of atoms inside the nanorod. Dislocations nucleation in the edges that with high energy and extend along the {111} crystal plane. The nanorods produce plastic deformation and shows excellent ductility under the "dislocation nucleation-energy rising and dislocation layers cross-slip" mechanism of the alternating cycle. For single crystalline Cu bulk, dislocation nucleation randomly and extend to the entire simulation model along the {111} crystal plane quickly. The single crystalline bulk Cu produce fracture under the "microscopic vacancy-microscopic hole-penetration of microscopic holes-fracture" mechanism.

Mass Transfer at Atomic Scale in MD Simulation of Friction Stir Welding

2016 ◽  
Vol 683 ◽  
pp. 626-631 ◽  
Author(s):  
Ivan Konovalenko ◽  
Igor S. Konovalenko ◽  
Andrey Dmitriev ◽  
Serguey Psakhie ◽  
Evgeny A. Kolubaev
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Friction Stir Welding ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Friction Stir ◽  
Embedded Atom ◽  
Atom Potential

Mass transfer has been studied at atomic scale by molecular dynamics simulation of friction stir welding and vibration-assisted friction stir welding using the modified embedded atom potential. It was shown that increasing the velocity movement and decreasing the angle velocity of the tool reduce the penetration depth of atoms into the opposite crystallite in the connected pair of metals. It was shown also that increasing the amplitude of vibrations applied to the friction stir welding tool results in increasing the interpenetration of atoms belonging to the crystallites joined

Molecular dynamics simulation of atomic-scale friction

2000 ◽  
Vol 61 (20) ◽  
pp. 14007-14019 ◽  
Author(s):  
R. Komanduri ◽  
N. Chandrasekaran ◽  
L. M. Raff
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation
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