Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon–metal potential

Nanoscale ◽  
2016 ◽  
Vol 8 (2) ◽  
pp. 921-929 ◽  
Author(s):  
Ziwei Xu ◽  
Tianying Yan ◽  
Guiwu Liu ◽  
Guanjun Qiao ◽  
Feng Ding
Keyword(s):  
Molecular Dynamics ◽  
Self Assembly ◽  
Large Scale ◽  
Md Simulation ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Single Layer Graphene ◽  
Simulation Based ◽  
Bond Order Potential ◽  
New Generation

A molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential and atomistic details.

Molecular Dynamics Simulation of the Thermal Conductivity of Silicon-Germanene Nanoribbon (SiGeNR): A Comparison with Silicene Nanoribbon (SiNR) and Germanene Nanoribbon (GeNR)

2015 ◽  
Vol 1105 ◽  
pp. 285-289 ◽  
Author(s):  
Jessa Mae P. Tagalog ◽  
Cachey Girly Alipala ◽  
Giovanni J. Paylaga ◽  
Naomi T. Paylaga ◽  
Rolando V. Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Germanium ◽  
Large Scale ◽  
Room Temperature ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Silicon And Germanium ◽  
Dynamics Simulations

This study examines the nature of thermal transport properties of single layer two-dimensional honeycomb structures of silicon-germanene nanoribbon (SiGeNR), silicene nanoribbon (SiNR) and germanene nanoribbon (GeNR) which have not yet been characterized experimentally. SiGeNR, SiNR and GeNR are the allotropes of silicon-germanium, silicon and germanium, respectively, withsp2hybridization. The thermal conductivity of the materials has been investigated using Tersoff potential through LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) by performing the molecular-dynamics simulations. The temperature is varied (50 K, 77 K, 150 K, 300 K, 500 K, 700 K, 1000 K, and 1200 K) with fixed nanoribbon dimension of 50 nm × 10 nm. The length is also varied (10 nm, 20 nm, 30 nm, 40 nm, and 50 nm) while the temperature is fixed at room temperature and the width is also fixed at 10 nm. The obtained results showed that the thermal conductivity of SiGeNR at room temperature is approximately 10 times higher than GeNR and approximately 6 times higher compared to SiNR. The thermal conductivity increases as the temperature is increased from 50 K – 300 K, and as the temperature is further increased, the thermal conductivity decreases with temperature. Moreover, the thermal conductivity in SiGeNR, SiNR, and GeNR increases as the length is being increased. Predicting new features of SiGeNR, SiNR and GeNR open new possibilities for nanoelectronic device applications of group IV two-dimensional materials.

MOLECULAR-DYNAMICS SIMULATION OF STEPPED Si(100) SURFACE

2000 ◽  
Vol 11 (05) ◽  
pp. 999-1011
Author(s):  
ŞENAY KATIRCIOĞLU ◽  
SAED A. SALMAN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Potential Energy ◽  
Double Layer ◽  
Md Simulation ◽  
Single Layer ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Energy Calculation ◽  
Total Potential ◽  
Simulation Based ◽  
Working Cell

We have investigated the relaxation of single and double layer stepped Si(100) surfaces depending on working cell size and heat treatment by MD simulation based on LJ–AT empirical potential energy function. It is found that smooth relaxation can be satisfied for both types of stepped Si(100) surfaces by continuous MD runs. The dependence of relaxation on the size of working cell is found only for single layer stepped Si(100) surface. The total potential energy calculation by MD shows that double layer Si(100) surface is more stable than the single layer stepped Si(100) surface.

scholarly journals Molecular Dynamics Simulation on B3-GaN Thin Films under Nanoindentation

Nanomaterials ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 856 ◽  
Author(s):  
Chen Chen ◽  
Haitao Li ◽  
Henggao Xiang ◽  
Xianghe Peng
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Large Scale ◽  
Md Simulation ◽  
Orientation Dependence ◽  
Dynamics Simulation ◽  
Formation Mechanisms ◽  
Plastic Behavior ◽  
Prismatic Dislocation Loop ◽  
Prismatic Loop

The B3-GaN thin film was investigated by performing large-scale molecular dynamics (MD) simulation of nanoindentation. Its plastic behavior and the corresponding mechanism were studied. Based on the analysis on indentation curve, dislocation density, and orientation dependence, it was found that the indentation depths of inceptive plasticity on (001), (110), and (111) planes were consistent with the Schmid law. The microstructure evolutions during the nanoindentation under different conditions were focused, and two formation mechanisms of prismatic loop were proposed. The “lasso”-like mechanism was similar to that in the previous research, where a shear loop can translate into a prismatic loop by cross-slip; and the extended “lasso”-like mechanism was not found to be reported. Our simulation showed that the two screw components of a shear loop will glide on another loop until they encounter each other and eventually produce a prismatic dislocation loop.

scholarly journals Self-Assembly of NaOL-DDA Mixtures in Aqueous Solution: A Molecular Dynamics Simulation Study

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7117
Author(s):  
Li Wang ◽  
Rui Xu ◽  
Ruohua Liu ◽  
Peng Ge ◽  
Wei Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Self Assembly ◽  
Electrostatic Interactions ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Solvent Accessible Surface Area ◽  
Molar Ratio ◽  
Mixed System ◽  
Mixed Systems

The self-assembly behaviors of sodium oleate (NaOL), dodecylamine (DDA), and their mixtures in aqueous solution were systematically investigated by large-scale molecular dynamics simulations, respectively. The interaction mechanisms between the surfactants, as well as the surfactants and solvent, were revealed via the radial distribution function (RDF), cluster size, solvent-accessible surface area (SASA), hydrogen bond, and non-bond interaction energy. Results showed that the molecules more easily formed aggregates in mixed systems compared to pure systems, indicating higher surface activity. The SASA values of DDA and NaOL decreased significantly after mixing, indicating a tighter aggregation of the mixed surfactants. The RDF results indicated that DDA and NaOL strongly interacted with each other, especially in the mixed system with a 1:1 molar ratio. Compared to van der Waals interactions, electrostatic interactions between the surfactant molecules were the main contributors to the improved aggregation in the mixed systems. Besides, hydrogen bonds were found between NaOL and DDA in the mixed systems. Therefore, the aggregates in the mixed systems were much more compact in comparison with pure systems, which contributed to the reduction of the repulsive force between same molecules. These findings indicated that the mixed NaOL/DDA surfactants had a great potential in application of mineral flotation.

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