Mesoscopic Models of Sintering of Metallic Clusters. A Study by Molecular Dynamics Simulations

1999 ◽  
Vol 570 ◽  
Author(s):  
A.M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Film Growth ◽  
Simulation Method ◽  
Melting Behavior ◽  
Dynamics Simulation ◽  
Metallic Clusters ◽  
Macroscopic Models ◽  
Mesoscopic Models ◽  
Dynamics Simulations ◽  
Low Dimensional

ABSTRACTMotivated by the ulbiquitous role of clusters in film growth, we study coalescence of metallic clusters (Ag.Cu.Pb). of size from 50 to 300, with an isothermal molecular dynamics simulation method using classical forces. A comparison is made between the melting behavior of the isolated clusters, onl one side. and classical theories of sintering, on the other side. An evident failure of the macroscopic models appears from this comparison and this casts considerable doubts on the adequacy of continuum models for low dimensional systems.

Molecular Dynamics Simulations of Nanocomposite Diamond-Like Carbon

2005 ◽  
Author(s):  
G. T. Gao ◽  
J. D. Schall ◽  
K. Van Workum ◽  
P. T. Mikulski ◽  
J. A. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Elastic Constants ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Diamond Structure ◽  
The Core ◽  
Constant Tension ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Carbon Network

A constant tension and constant temperature molecular dynamics simulation method was used in the calculations of the elastic constants of the nanocomposite systems. The nanocomposite systems contain a core of sp3 diamond structure surrounded by an amorphous carbon network. The simulation results show that the elastic properties of nanocomposites of diamond-like carbons are closely related to the size of the sp3 diamond core; the bigger the core, the larger the elastic constants, and the system becomes more anisotropic.

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.

Molecular Dynamics Simulations of Low Energy Displacement Cascades in Silicon.

1988 ◽  
Vol 128 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Silicon Crystal ◽  
Simulation Method ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Displacement Cascades ◽  
Dynamics Simulations

ABSTRACTDisplacement cascades formed in a silicon crystal by As+ and Si+ ions with energy in the range 50–500 eV are constructed with a molecular dynamics and a Monte Carlo simulation method. Conspicuous spike effects are observed with the molecular dynamics simulation.

scholarly journals Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires

2021 ◽  
Vol 9 ◽  
Author(s):  
Hao Li ◽  
Qiancheng Rui ◽  
Xiwen Wang ◽  
Wei Yu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Surface Defects ◽  
Low Frequency ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.

Crystalline-Amorphous Interface: Molecular Dynamics Simulation of Thermal Conductivity

2001 ◽  
Vol 703 ◽  
Author(s):  
Sebastian von Alfthan ◽  
Antti Kuronen ◽  
Kimmo Kaski
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Heat Conduction ◽  
Room Temperature ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Silicon System ◽  
Dynamics Simulations

ABSTRACTEffect of a crystalline-amorphous interface on heat conduction has been studied using atom-istic simulations of a silicon system. System with amorphous silicon was created using the bond-switching Monte Carlo simulation method and heat conduction near room temperature was studied by molecular dynamics simulations of this system.

Comparative Studies for the PAMAM/RE and HPAE/RE (RE=La, Nd, and Eu) Based on Molecular Dynamics Simulations

2015 ◽  
Vol 1088 ◽  
pp. 28-32
Author(s):  
Sui Qin Li ◽  
Yan Zhi Liu ◽  
Ling Ling Lv ◽  
Yuan Cheng Zhu
Keyword(s):  
Molecular Dynamics ◽  
Simulation Method ◽  
Rare Metal ◽  
Dynamics Simulation ◽  
Dynamic Information ◽  
Composite Systems ◽  
Metal Atoms ◽  
Hyperbranched Poly ◽  
Bond Stretching ◽  
Dynamics Simulations

Dendrimer used as template which can better control the size, shape and dispersion of the rare metal nanoparticles. In this paper, we comparatively studied the nanocomposites of the polyamidoamine dendrimer PAMAM/RE and hyperbranched poly (amine-ester) HPAE/RE (RE=La, Nd, and Eu) based on the molecular dynamics simulation method. It was theoretically discussed the feasibilities of the PAMAM and HPAE as templates, the results show that the system energies decreases and tends to be stable after the compositions of the template molecules PAMAM and HPAE with the rare metal atoms (La, Nd, and Eu). Among them, changes of bond stretching, bond angle bending energy and van der Waals play a key role to the potential changes. The radiuses of gyrations of the composite systems are all smaller than the corresponding template molecules. The molecular dynamic information obtained by using of molecular simulation can not only make a reasonable explanation for the macroscopic experimental phenomena, but also greatly promote the development and application of the dendrimers.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Molecular Dynamics Simulation Study of Lecithin Inhibiting Hydrate-Dissociation

2017 ◽  
Vol 890 ◽  
pp. 252-259
Author(s):  
Le Wang ◽  
Guan Cheng Jiang ◽  
Xin Lin ◽  
Xian Min Zhang ◽  
Qi Hui Jiang
Keyword(s):  
Molecular Dynamics ◽  
Water Movement ◽  
Simulation Analysis ◽  
Mass Density ◽  
Dynamics Simulation ◽  
Dissociation Process ◽  
Hydrate Dissociation ◽  
Hydrocarbon Chains ◽  
Dynamics Simulations ◽  
Mass Density Profile

Molecular dynamics simulations are used to study the dissociation inhibiting mechanism of lecithin for structure I hydrates. Adsorption characteristics of lecithin and PVP (poly (N-vinylpyrrolidine)) on the hydrate surfaces were performed in the NVT ensemble at temperatures of 277K and the hydrate dissociation process were simulated in the NPT ensemble at same temperature. The results show that hydrate surfaces with lecithin is more stable than the ones with PVP for the lower potential energy. The conformation of lecithin changes constantly after the balanced state is reached while the PVP molecular dose not. Lecithin molecule has interaction with lecithin nearby and hydrocarbon-chains of lecithin molecules will form a network to prevent the diffusion of water and methane molecules, which will narrow the available space for hydrate methane and water movement. Compared with PVP-hydrate simulation, analysis results (snapshots and mass density profile) of the dissociation simulations show that lecithin-hydrate dissociates more slowly.

scholarly journals Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

2016 ◽  
Vol 34 (4) ◽  
pp. 041509 ◽  
Author(s):  
Daniel Edström ◽  
Davide G. Sangiovanni ◽  
Lars Hultman ◽  
Ivan Petrov ◽  
J. E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Epitaxial Film ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Epitaxial Film Growth
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