Molecular Dynamics Study on Thermal Resistance Between Amorphous Silica Nanoparticles

2017 ◽  
Author(s):  
Fanhe Meng ◽  
Jin Liu ◽  
Robert F. Richards
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Silica Nanoparticles ◽  
Amorphous Silica ◽  
Thermal Transport ◽  
Numerical Results ◽  
Dynamics Simulation ◽  
Total Thermal Resistance ◽  
Constriction Resistance ◽  
Dynamics Simulations

Nanoparticle-based materials have demonstrated extremely low thermal conductivities, a property that has made them attractive candidates in a variety of macroscale and microscale applications. Understanding the thermal transport between nanoparticles is necessary for the further development of these materials. Molecular dynamics simulation is an effective method to investigate thermal transport on these scales because no assumption about phonon transmission at the nanoparticle interface, nor prior knowledge of thermal transport of the system is necessary. In this work, the total thermal resistance between adjacent amorphous silica nanoparticles is calculated using non-equilibrium molecular dynamics simulations (NEMD). Numerical results show that interparticle resistance depends strongly on the forces between particles, in particular the presence or absence of chemical bonds between nanoparticles. In addition, the effect of interfacial force strength on thermal resistance increases as nanoparticle diameter decreases. Numerical results are compared to interparticle resistances determined from the predictions of the analytical constriction resistance model. The simulation results are shown to be in good agreement the constriction resistance theory depending on the choice of surface energy.

Thermal transport in monocrystalline and polycrystalline lithium cobalt oxide

2019 ◽  
Vol 21 (23) ◽  
pp. 12192-12200 ◽  
Author(s):  
Jinlong He ◽  
Lin Zhang ◽  
Ling Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Cobalt Oxide ◽  
Electrode Material ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Lithium Cobalt Oxide ◽  
Resistance Model ◽  
Lithium Cobalt

A thermal resistance model is combined with molecular dynamics simulation to quantify the thermal conductivities of LiCoO2, an electrode material for batteries.

Evaluation of Thermal Rectification at the Interface of Double-Layered Nanofilm by Molecular Dynamics Simulations

2008 ◽  
Author(s):  
Juekuan Yang ◽  
Zhenghua Liu ◽  
Yujuan Wang ◽  
Yunfei Chen
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Dynamics Simulation ◽  
Interfacial Thermal Resistance ◽  
Thermal Rectification ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Increasing Temperature

The thermal rectification at the interface of double-layered nanofilm is investigated by molecular dynamics simulation. It is found that the interfacial thermal resistance is asymmetric, namely, it depends on the direction of heat flow across the interface. And at high temperature, the rectification of interfacial thermal resistance decreases with increasing temperature. The simulation results also demonstrated that the rectifying effects can not be interpreted only by temperature difference at interface.

scholarly journals The effect of temperature and pressure on nitrogen adsorption in amorphous silica

2021 ◽  
Vol 2070 (1) ◽  
pp. 012045
Author(s):  
J. F. Fatriansyah ◽  
D. Dhaneswara ◽  
F. R. Kuskendrianto ◽  
M. H. Abdurrahman ◽  
M. B. Yusuf ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Silica ◽  
Nitrogen Adsorption ◽  
Coulomb Force ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Jones Potential ◽  
Dynamics Simulations ◽  
Adsorption Phenomena

Abstract Nitrogen is an element that is widely found in nature can be used as a gas that is absorbed to help characterize materials, especially on the surface of the material. According to Brunauer – Emmet - Teller (BET) is a theory where nitrogen is used as a gas characterizing material because of its ability to high purity and can interact with solid elements and inert. BET can only produce quantitative data and does not show adsorption phenomena. Molecular dynamics simulation is conducted to observe the phenomena during nitrogen adsorption in amorphous silica, a porous material with a large surface area. In this study, the molecular dynamics simulations are arranged in a state of isotherm, where the temperature used is three variables: 77 K, 100 K, and 150 K in the variation of pressure used 1, 3, 5, 7, and 10 atm for each equilibrium. In molecular dynamics simulation to simulate the interaction between atoms based on Coulomb force is using Lennard-Jones Potential. Based on the simulation results obtain, it was found that at 77 K temperature had the optimal ability to adsorb nitrogen compared to 100 K and 150 K. The higher the pressure given in the system, it will increase the amount of nitrogen adsorbed.

A Molecular Dynamics Study on Effects of Nanostructural Clearances on Thermal Resistance at an Interface Between Liquid and Solid

2008 ◽  
Author(s):  
Masahiko Shibahara ◽  
Kiyoshi Takeuchi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Surface Area ◽  
Resistance Index ◽  
Dynamics Simulation ◽  
Fluid Density ◽  
Resistance Change ◽  
Molecular Scale ◽  
Dynamics Simulations ◽  
Solid Walls

The classical molecular dynamics simulation was conducted in order to clarify the effects of the surface structural clearances in nanometer scale on thermal resistance at a liquid-solid interface as well as static and dynamic behaviours of fluid molecules in the vicinity of the surface. A liquid molecular region confined between the solid walls, of which the interparticle potential was Lennard-Jones type, was employed as a calculation system. The thermal resistance between the liquid molecular region and the solid walls with nanostructures was calculated by the heat flux and the temperature jump obtained in the molecular dynamics simulations. With changing the surface structural clearances from 0 to 2.81 nm the thermal resistance between the liquid molecular region and the solid walls with nanostructures once decreased and became the minimum value when the structural clearances were about 0.7 nm. Surface area in molecular scale and fluid density at the interface were dependent on the surface structural clearances and the thermal resistance index calculated by the relative surface area in molecular scale and the relative fluid density at the interface could predict thermal resistance change depending on the nanostructural clearances. Surface nanostructural clearances affected the fluid molecular motions along the heat transfer direction only when the molecular velocity was averaged over a specific characteristic time. Surface nanostructural clearances affected the diffusion behaviours of fluid molecules in the vicinity of the surface too.

The bouncing threshold in silica nanograin collisions

2017 ◽  
Vol 19 (25) ◽  
pp. 16555-16562 ◽  
Author(s):  
Maureen L. Nietiadi ◽  
Philipp Umstätter ◽  
Tiffany Tjong ◽  
Yudi Rosandi ◽  
Emmanuel N. Millán ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silica Nanoparticles ◽  
Amorphous Silica ◽  
Dynamics Simulations

Using molecular dynamics simulations, we study collisions between amorphous silica nanoparticles.

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.

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