Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method

2015 ◽  
Vol 3 (43) ◽  
pp. 21518-21527 ◽  
Author(s):  
Jingxiang Xu ◽  
Shandan Bai ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
Kazuhisa Sato ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Method ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Model Simulations ◽  
Porosity Effect ◽  
Sintering Processes ◽  
Dynamics Method

The effects of the ceramic type and porosity on the sintering and degradation in Ni/YSZ and Ni/ScSZ anodes are unveiled by a recently developed multi-nanoparticle sintering simulation method based on molecular dynamics simulation.

Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study

2016 ◽  
Vol 18 (26) ◽  
pp. 17461-17469 ◽  
Author(s):  
Z. Y. Hou ◽  
K. J. Dong ◽  
Z. A. Tian ◽  
R. S. Liu ◽  
Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cooling Rate ◽  
Simulation Study ◽  
Large Scale ◽  
Solidification Process ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Liquid Aluminium ◽  
Dynamics Method

The effect of the cooling rate on the solidification process of liquid aluminium is studied using a large-scale molecular dynamics method.

Numerical Studies of the Squeeze-Film Damping of MEMS Devices with Perforations in the Non-Continuum Regime

2013 ◽  
Vol 677 ◽  
pp. 130-135
Author(s):  
Feng Yu ◽  
Pu Li ◽  
Zhuo Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Continuum Theory ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Squeeze Film ◽  
Quality Factors ◽  
Simulation Code ◽  
Air Damping ◽  
Dynamics Method

Predicting squeeze-film air damping of resonators in rare air is crucial in the design of high-Q devices for various applications. In the past, there have been two approaches to treat the squeeze-film air damping in non-continuum regime: using effective viscosity coefficient and using the molecular dynamics method. And most of the previous work focused on devices in which the rarefaction effects of air are not significant. For such cases, continuum theory is often adequate. However, we have investigated the air damping on oscillating structures in the free molecular regime in which classical continuum theory is no longer valid. Based on this premise, Hutcherson (2004 J. Micromesh. Microeng. 14 1726-1733) has developed a molecular dynamics simulation code and used in predicting quality factors of an oscillating micro-plate at low pressures. However, his work is valid only for non-perforated micro-plate. This paper, a brief description of the molecular dynamics method is presented first. Then a molecular dynamics simulation code has been developed and used in predicting quality factors of a perforated oscillating micro-plate in free molecular regime. And we have found that the molecular dynamics simulation results have shown an excellent agreement with the experimental data of Kwok et al. Finally, the limitations of the present molecular dynamics simulation code have been reported.

Network-Forming Ions Diffusion in Metasilicate and Pyrophosphate MeIts: Molecular Dynamics Simulation

2008 ◽  
Vol 39-40 ◽  
pp. 49-52
Author(s):  
G.G. Boiko ◽  
G.V. Berezhnoi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Diffusion ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Necessary Condition ◽  
Oxygen Ions ◽  
Defect Complexes ◽  
Dynamics Method

The specific features of the dynamics of oxygen ions in Ме2O · SiO2 (Ме = Li, Na, K, Cs) and Na2O·ZnO·P2O5 melts at а temperature of 2000 K were investigated bу the molecular dynamics method. It is demonstrated that, as in the systems studied earlier, the formation of defect complexes is а necessary condition fог an oxygen diffusion event to bе successful. The scenarios of generating defect соmplexes аrе described, and the lifetimes of these complexes are calculated. The structure of the defect complexes is determined. It is shown that two-membered rings, free and threefold-coordinated oxygen ions сап also bе involved in the formation of defect complexes.

Molecular Dynamics Simulation of Thermal Conductivity of 3C-SiC Nanowire

2013 ◽  
Vol 800 ◽  
pp. 210-212
Author(s):  
Zan Wang ◽  
Hong Chao Cao ◽  
Hua Wei Guan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Important Application ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Third Generation ◽  
Different Temperatures ◽  
Dynamics Method

SiC is one of the most important third-generation semiconductors, which has important application value. Based on the nonequilibrium Molecular Dynamics method, a model of 3C-SiC nanowire is proposed, and thermal transport under different temperatures is investigated. The results show about 200K the thermal conductivity of 3C-SiC nanowire approaches to the peak 7.84W/m.K.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

Multiscale flow characteristics of droplet spreading with microgravity conditions

2019 ◽  
Vol 97 (8) ◽  
pp. 869-874
Author(s):  
Xue-Qing Chen ◽  
Lei Tong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid Wall ◽  
Gold Surface ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Contact Radius ◽  
Droplet Spreading ◽  
Fast Spreading ◽  
Slow Spreading

In this paper, mesoscopic lattice–Boltzmann method (LBM) and microscopic molecular dynamics simulation method were used to simulate droplet dynamic wetting under microgravity. In terms of LBM, the wetting process of a droplet on a solid wall surface was simulated by introducing the fluid–fluid and solid–fluid interactions. In terms of molecular dynamics simulation, the spreading process of water on gold surface was simulated. Calculation results showed that two kinds of calculation methods were based on the microscopic molecular theory or mesoscopic kinetics theory, and such models could effectively overcome the contact line paradox issue, which results from the macro-continuum assumption and non-slip boundary condition assumption. The spreading exhibits two-stage behavior: fast spreading and slow spreading stages. For the two simulation methods, the ratio of fast spreading stage duration to slow spreading duration, spreading capacity (equilibrium contact radius/initial radius), and the spreading exponent of the rapid stage were very close. However, the predictive spreading index of the slow spreading stage was different, owing to the different spreading mechanisms between meso- and nanoscales.

Molecular Dynamics Simulation of Microcrack Healing in Copper Nano-Plate

2012 ◽  
Vol 531-532 ◽  
pp. 454-457
Author(s):  
Mei Fen Wang ◽  
Guo Jun Du ◽  
Dong Yu Xia
Keyword(s):  
Molecular Dynamics ◽  
Critical Temperature ◽  
Molecular Dynamics Simulation ◽  
Temperature Increase ◽  
Healing Time ◽  
Dynamics Simulation ◽  
Crack Healing ◽  
Slip Bands ◽  
Round Shape ◽  
Dynamics Method

The molecular dynamics method is used to simulate microcrack healing in copper nano-plate during heating. During microcrack healing, the tip of microcrack is blunted and deforms to round shape, the microcrack becomes smaller and smaller until it is healed through slip bands emitting from the pre-crack tip and expanding to the top and bottom of the copper nano-plate. The healing time is different in different temperature. The healing processes in different temperature present different slip bands for crack healing. When temperature is below 650K, the healing time decreases dramatically with temperature increase. When temperature is above 650K, the healing time decreases smoothly with temperature increase. The critical temperature of microcrack healing in copper nano-plate without pre-existing dislocations is about 400K.

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