Simulation of Mechanical Elongation and Compression of Nanostructures

2016 ◽  
Vol 1817 ◽  
Author(s):  
Sergio Mejía-Rosales ◽  
Carlos Fernández-Navarro
Keyword(s):  
Strain Analysis ◽  
Elastic Response ◽  
Gold Nanowires ◽  
Lateral Compression ◽  
Direction Parallel ◽  
Jones Potential ◽  
Lennard Jones ◽  
Deformation Regime ◽  
Dynamics Simulations ◽  
Fcc Structure

ABSTRACTWe present a set of Molecular Dynamics simulations of the axial elongation of gold nanowires, and the compression of silver decahedral nanowires by a carbon AFM tip. We used Sutton and Chen multibody potentials to describe the metallic interactions, a Tersoff potential to simulate the carbon-carbon interactions, and a 6-12 Lennard-Jones potential to describe the metal-carbon interactions. In the elongation simulations, gold nanowires were subjected to strain at several rates, and we concentrated our attention in the specific case of a wire with an atomistic arrangement based on the intercalation of icosahedral motifs forming a Boerdijk-Coxeter (BCB) spiral, and compare it against results of nanowires with fcc structure and (001), (011), and (111) orientations. We found that the BCB nanowire is more resistant to breakage than the fcc nanowires. In the simulations of lateral compression, we made a strain analysis of the trajectories, finding that when a gold decahedral nanowire is compressed by the AFM tip in a direction parallel to a (100) face, the plastic deformation regime is considerably larger than in the case of compression exerted in a direction parallel to a twin plane, where the fracture of the wire comes almost immediately after the elastic range ends. The strain distribution and elastic response in the compression of nanoparticles with different geometries is also discussed.

scholarly journals APPLICATION OF THE LENNARD-JONES POTENTIAL IN MODELLING ROBOT MOTION

2019 ◽  
Vol 9 (4) ◽  
pp. 14-17
Author(s):  
Piotr Wójcicki ◽  
Tomasz Zientarski
Keyword(s):  
Interaction Strength ◽  
Robot Motion ◽  
Lennard Jones Potential ◽  
Ordered Group ◽  
Jones Potential ◽  
Lennard Jones ◽  
Optimal Value ◽  
Potential Impact ◽  
Moving Groups ◽  
Dynamics Simulations

The article proposes a method of controlling the movement of a group of robots with a model used to describe the interatomic interactions. Molecular dynamics simulations were carried out in a system consisting of a moving groups of robots and fixed obstacles. Both the obstacles and the group of robots consisted of uniform spherical objects. Interactions between the objects are described using the Lennard-Jones potential. During the simulation, an ordered group of robots was released at a constant initial velocity towards the obstacles. The objects’ mutual behaviour was modelled only by changing the value of the interaction strength of the potential. The computer simulations showed that it is possible to find the optimal value of the potential impact parameters that enable the implementation of the assumed robotic behaviour scenarios. Three possible variants of behaviour were obtained: stopping, dispersing and avoiding an obstacle by a group of robots.

Molecular Dynamics Study of (001) and (111) Thin Fcc Films

1990 ◽  
Vol 187 ◽  
Author(s):  
F.H. Streitz ◽  
K. Sieradzki ◽  
R. C. Cammarata
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Analytic Form ◽  
Jones Potential ◽  
Lennard Jones ◽  
Embedded Atom ◽  
Atomic Interactions ◽  
Low Levels ◽  
Dynamics Simulations ◽  
Thermodynamic Instability

AbstractWe report on the results of molecular dynamics simulations of thin unsupported fcc films ranging in thickness from 20 layers to a monolayer. The films were oriented with either (001) or (111) free surface normals. The atomic interactions were modelled using a standard Lennard-Jones potential and a short range analytic form of the embedded atom potential. The elastic moduli of the films were determined by measuring their response to very low levels of applied stress.We find that the embedded atom and Lennard-Jones results are in relative agreement for (001) films and qualitative disagreement for (111) oriented films. We relate these differences to the nature of the interatomic potential and the thermodynamic instability of the (001) surface.

MASS DISTRIBUTION OF A TWO-DIMENSIONAL FRAGMENTATION PROCESS

2005 ◽  
Vol 16 (02) ◽  
pp. 253-258 ◽  
Author(s):  
L. E. ARARIPE ◽  
A. DIEHL ◽  
J. S. ANDRADE ◽  
R. N. COSTA FILHO
Keyword(s):  
Mass Distribution ◽  
Radial Component ◽  
Fragmentation Process ◽  
Lennard Jones Potential ◽  
Two Dimensional ◽  
Jones Potential ◽  
Lennard Jones ◽  
Mass Size ◽  
Dynamics Simulations ◽  
Number Of Particles

We perform extensive molecular dynamics simulations to study the mass size distribution of a two-dimensional fragmentation process. Our model consists of a large number of particles interacting through the Lennard–Jones potential. The fragmentation is induced by suddenly imposing a radial component on the particles' velocities, in order to mimic an explosion phenomenon. We then investigate the effect of the input energy on the resulting mass distribution of fragments.

scholarly journals Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Lina Kulakova ◽  
Georgios Arampatzis ◽  
Panagiotis Angelikopoulos ◽  
Panagiotis Hadjidoukas ◽  
Costas Papadimitriou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Data Driven ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones ◽  
Dynamics Simulations

scholarly journals Combining the Mie-Lennard-Jones and the Morse Potentials in Studying the Elastic Deformation of Interstitial Alloy AGC with FCC Structure under Pressure

2021 ◽  
Vol 37 (2) ◽  
Author(s):  
Nguyen Quang Hoc ◽  
Vu Quoc Trung ◽  
Nguyen Duc Hien ◽  
Nguyen Minh Hoa
Keyword(s):  
Elastic Deformation ◽  
Elastic Moduli ◽  
Nearest Neighbor ◽  
Helmholtz Free Energy ◽  
Jones Potential ◽  
Lennard Jones ◽  
The Mean ◽  
Fcc Structure ◽  
Morse Potentials ◽  
Statistical Moment Method

In this study, the mean nearest neighbor distance between two atoms, the Helmholtz free energy and characteristic quantities for elastic deformation such as elastic moduli E, G, K and elastic constants C11, C12, C44 for binary interstitial alloys with FCC structure under pressure are derived with the statistical moment method. The numerical calculations for interstitial alloy AGC were performed by combining the Mie-Lennard-Jones potential and the Morse potential. Our calculated results were compared with other calculations and the experimental data.

scholarly journals Modeling Interactions between Graphene and Heterogeneous Molecules

Computation ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 107
Author(s):  
Kyle Stevens ◽  
Thien Tran-Duc ◽  
Ngamta Thamwattana ◽  
James M. Hill
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Continuous Model ◽  
Atomic Density ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
New Model ◽  
Lennard Jones ◽  
Continuous Surface ◽  
Dynamics Simulations

The Lennard–Jones potential and a continuum approach can be used to successfully model interactions between various regular shaped molecules and nanostructures. For single atomic species molecules, the interaction can be approximated by assuming a uniform distribution of atoms over surfaces or volumes, which gives rise to a constant atomic density either over or throughout the molecule. However, for heterogeneous molecules, which comprise more than one type of atoms, the situation is more complicated. Thus far, two extended modeling approaches have been considered for heterogeneous molecules, namely a multi-surface semi-continuous model and a fully continuous model with average smearing of atomic contribution. In this paper, we propose yet another modeling approach using a single continuous surface, but replacing the atomic density and attractive and repulsive constants in the Lennard–Jones potential with functions, which depend on the heterogeneity across the molecules, and the new model is applied to study the adsorption of coronene onto a graphene sheet. Comparison of results is made between the new model and two other existing approaches as well as molecular dynamics simulations performed using the LAMMPS molecular dynamics simulator. We find that the new approach is superior to the other continuum models and provides excellent agreement with molecular dynamics simulations.

Molecular Dynamics Simulations of Nanobubbles Formation Near the Substrate in a Liquid With Dissolved Gas

2014 ◽  
Author(s):  
Elena F. Moiseeva ◽  
Victor L. Malyshev ◽  
Dmitriy F. Marin ◽  
Nail A. Gumerov ◽  
Iskander Sh. Akhatov
Keyword(s):  
High Performance ◽  
Md Simulations ◽  
Industrial Processes ◽  
System Behavior ◽  
Dissolved Gas ◽  
Jones Potential ◽  
Hydrophobic Substrate ◽  
Gas Concentration ◽  
Lennard Jones ◽  
Dynamics Simulations

Nanobubbles appearing on the interface between liquid and the hydrophobic substrate play an important role in various natural and industrial processes. The current study presents the MD simulations of surface nanobubbles on the liquid-solid interface, where the liquid phase consists of argon and dissolved neon, while the gaseous phase consists of neon and argon vapor. The interactions between all the particles are determined by the Lennard-Jones potential. The contact angle is studied as a function of the Lennard-Jones parameters for the liquid-solid and gas-solid interactions. Moreover, the influence of gas concentration on the system behavior is studied. The simulations are performed for the systems of tens nm in size, which contain up to 8 million molecules. The computations are accelerated using modern computational methods and algorithms as well as using high-performance hardware such as graphic processors.

scholarly journals Molecular Simulation of the Separation of Isoleucine Enantiomers by β-Cyclodextrin

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1021 ◽  
Author(s):  
Elena Alvira
Keyword(s):  
Inclusion Complexes ◽  
Solvent Polarity ◽  
Dynamics Simulation ◽  
Chiral Discrimination ◽  
Chiral Compound ◽  
Coulombic Interaction ◽  
Jones Potential ◽  
Lennard Jones ◽  
Electrostatic Contribution ◽  
Dynamics Simulations

Molecular mechanics and dynamics simulations were carried out to study the capacity of isoleucine enantiomers to form inclusion complexes with β–cyclodextrin, and to be discriminated by this chiral compound, in vacuo and with different solvents. Solvents were characterized not only by the value of dielectric constant ε in the Coulombic interaction energy, but also by the neutral and zwitterion configurations of isoleucine. Whereas the discrimination between the enantiomers for ε ≤ 2 is due to the electrostatic contribution, these differences are mainly due to the Lennard-Jones potential for ε > 2. The most enantioselective regions are located near the cavity walls, independently of the solvent. D-Ile is more stable than L-Ile in broader regions in vacuo, but L-Ile presents more stable locations with water. Isoleucine can form inclusion complexes with β–cyclodextrin in vacuo and with different solvents. Two probable configurations are deduced from the molecular dynamics simulation, in which the guest is always inside the cavity and with the carboxylic end of the amino acid oriented towards either rim of β–CD. In the simulation, the enantiomers preferentially occupy regions with greater chiral discrimination. The first eluted enantiomer in vacuo and with different solvents is L-Ile, independently of the solvent polarity.

Molecular Dynamics Prediction of the Thermal Resistance of Solid-Solid Interfaces in Superlattices

2006 ◽  
Author(s):  
A. J. H. McGaughey ◽  
J. Li
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Ballistic Transport ◽  
System Size ◽  
Phonon Transport ◽  
Kubo Formula ◽  
Jones Potential ◽  
Lennard Jones ◽  
Interface Thermal Resistance ◽  
Dynamics Simulations

Molecular dynamics simulations are used to predict the thermal resistance of solid-solid interfaces in crystalline superlattices using a new Green-Kubo formula. The materials on both sides of the interfaces studied are modeled with the Lennard-Jones potential and are only differentiated by their masses. To obtain the interface thermal resistance, a correlation length in the bulk materials is first predicted, which approaches a system-size independent value for larger systems. The interface thermal resistance is found to initially increase as the layer length is increased, and then to decrease as the phonon transport shifts from a regime dominated by ballistic transport to one dominated by diffusive transport.

scholarly journals Thermal, Caloric and Transport Properties of the Lennard–Jones Truncated and Shifted Fluid in the Adsorbed Layers at Dispersive Solid Walls

2021 ◽  
Author(s):  
Martin P. Lautenschläger ◽  
Hans Hasse
Keyword(s):  
Adsorbed Layer ◽  
Jones Potential ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Adsorbed Layers ◽  
Fluid Properties ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Fluid Interaction ◽  
Solid Walls

Fluid properties change when the fluid is adsorbed at a wall. The effect of the adsorption on the fluid properties was studied here by molecular simulation. There is much previous work in this field on fluids in nanochannels that are so small that the adsorbed layers on both walls interfere. In this work, the channel width was so large that the adsorbed layers did not interfere, such that information on the adsorbed layer on single walls was obtained and average values of thermodynamic properties of the fluid in that layer were determined. The studied fluid properties are: pressure p, density ρ, internal energy u, enthalpy h, isobaric heat capacity cp, thermal expansion coefficient αp, thermal conductivity λ, shear viscosity η and self-diffusion coefficient D. For the study, non-equilibrium molecular dynamics simulations were carried out. The fluid and the solid were modelled with the Lennard–Jones potential truncated and shifted at r∗c=2.5σ. The overall density of the fluid was ρ¯=0.8. The overall temperature and the solid–fluid interaction were varied. The corresponding bulk states are liquid or supercritical. The results for the fluid properties in the adsorbed layer were compared to the corresponding bulk values and the deviations are generally below 15%.

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