Crystallization in Nano-Confinement Seeded by a Nanocrystal: A Molecular Dynamics Study

2014 ◽  
Author(s):  
Heng Pan ◽  
Costas Grigoropoulos
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Crystallization Temperature ◽  
Crystal Orientation ◽  
Thomson Effect ◽  
Sphere Model ◽  
Dynamics Simulations ◽  
Gold Nanocrystal ◽  
Seeded Crystallization

Seeded crystallization and solidification in nanoscale confinement volumes has become an important and complex topic in nanomanufacturing. Due to the complexity and limitations in observing nanoscale crystallization, computer simulation can provide valuable details for supporting and interpreting experimental observations. In this article, seeded crystallization from nano-confined liquid, as represented by the crystallization of a suspended gold nano-droplet seeded by a pre-existing gold nanocrystal seed, was investigated using molecular dynamics simulations in canonical (NVT) ensemble. We found that the crystallization temperature depends on nano-confinement volume, crystal orientation and seed size as explained by classical two-sphere model and Gibbs-Thomson effect.

scholarly journals Arrested dynamics of the dipolar hard sphere model

Soft Matter ◽  
2020 ◽  
Vol 16 (1) ◽  
pp. 170-190 ◽  
Author(s):  
Luis F. Elizondo-Aguilera ◽  
Ernesto C. Cortés-Morales ◽  
Pablo F. Zubieta Rico ◽  
Magdaleno Medina-Noyola ◽  
Ramón Castañeda-Priego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Sphere ◽  
Theoretical Calculations ◽  
Model System ◽  
Hard Sphere Model ◽  
Dipole Potential ◽  
Sphere Model ◽  
Rigid Spheres ◽  
Dynamics Simulations

We report the results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system consisting in N (soft core) rigid spheres interacting through a truncated dipole–dipole potential.

Computer Simulation of Surface Diffusion of Silicon and Carbon Adatoms on SiC(001)

1996 ◽  
Vol 423 ◽  
Author(s):  
Q. A. Bhatti ◽  
G. J. Moran ◽  
C. C. Matthai
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Surface Diffusion ◽  
High Temperatures ◽  
Diffusion Constant ◽  
Temperature Dependent ◽  
Adatom Diffusion ◽  
Diffusion Paths ◽  
Dynamics Simulations

AbstractWe have performed molecular dynamics simulations of adatom diffusion on the SiC(001) surface and found that the barriers for carbon adatoms is less than that for silicon adatoms. The diffusion paths were also found to be temperature dependent and at high temperatures the adatom diffusion constant was found to of the order of 10−5 cm2 s−1.

Structure of the porphyrazine monolayer at the air-water interface: Computer simulation

2004 ◽  
Vol 76 (1) ◽  
pp. 197-202 ◽  
Author(s):  
A. Borodin ◽  
M. Kiselev
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Water Molecules ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations

Molecular dynamics simulations of porphyrazine monolayers at the air-water interface have been carried out. All possible molecular orientations found by analysis of the π-A isotherms are reproduced by computer simulations. The existence of "guest-water" molecules has been observed in the simulation; this confirms the assumptions of experimentalists concerning this phenomenon.

scholarly journals Molecular Dynamics Simulations of Liquids

1985 ◽  
Vol 38 (2) ◽  
pp. 209 ◽  
Author(s):  
Jeffery L Tallon ◽  
Rodney MJ Cotterill
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Atomic Level ◽  
Simulation Technique ◽  
Three Dimensions ◽  
Computer Simulation Technique ◽  
Dynamics Simulations

The atomic-level computer simulation technique of molecular dynamics is reviewed and its application is illustrated by the insights obtained in some current problems in the physics of liquids. These include melting in two and three dimensions.

Simulation Study of Material Deformation in Monocrystal Silicon Nano-Machining

2014 ◽  
Vol 621 ◽  
pp. 32-37
Author(s):  
Nan Yu ◽  
Ying Chun Liang ◽  
Jia Xuan Chen ◽  
Yong Bo Guo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Crystal Orientation ◽  
Diamond Tool ◽  
Characterization Methods ◽  
Material Deformation ◽  
Finished Surface ◽  
Dynamics Simulations ◽  
The Impact

Molecular dynamics simulations method is used on the study of material deformation in monocrystal silicon during nanomachining. Both nanoindentation and nanocutting by a diamond tool tip is investigated using LAMMPS. Characterization methods such as coordination number and labeling atoms in different layers have been adopted to study the law of transformation. As the surface atoms are tracked, their transformation law is analyzed and the formation mechanism of the cuttings and finished surface is announced. The impact crystal orientation of silicon on the machining is also studied.

Applications of Molecular Dynamics Simulations to Sol-Gel Processing

1986 ◽  
Vol 73 ◽  
Author(s):  
S. H. Carofalini ◽  
H. Melman
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Sol Gel ◽  
Molecular Orbital Calculations ◽  
Computer Simulation Technique ◽  
Dynamics Simulations ◽  
Gel Processing

ABSTRACTThe molecular dynamics computer simulation technique has been used to study silicic acid and pyrosilicic acid molecules (H4 SiO4 and H6 Si 2 O7, respectively). The structure of the simulated molecules are compared to those found by molecular orbital calculations as well as structures inferred from silicate hydrates. The potentials used to simulate the molecules were also used in simulations of bulk silicates and compared with experimental data. Results indicate good correlation.

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