Interface thermal resistance and thermal rectification in hybrid graphene-graphane nanoribbons: A nonequilibrium molecular dynamics study

2011 ◽  
Vol 99 (5) ◽  
pp. 051917 ◽  
Author(s):  
A. Rajabpour ◽  
S. M. Vaez Allaei ◽  
F. Kowsary
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Rectification ◽  
Interface Thermal Resistance

Heat controlling in the mass-graded harmonic lattices with double-well on-site potential

2018 ◽  
Vol 32 (20) ◽  
pp. 1850217
Author(s):  
Peng Kong ◽  
Zhengzheng Wei ◽  
Tao Hu ◽  
Yi Tang
Keyword(s):  
Molecular Dynamics ◽  
Heat Flux ◽  
Power Spectrum ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Rectification ◽  
Average Temperature ◽  
New Type ◽  
Dynamics Simulations

Using nonequilibrium molecular dynamics simulations, we investigate thermal rectification in mass-graded lattices with a new type on-site potential which has a physical picture of the double-well. By adjusting the ratio of harmonic on-site potential and anharmonic on-site potential, we could obtain the optimal heat transport and the best thermal rectification. In addition, we observe the reversal thermal rectification by changing the ratio of on-site potential and analyzes the mechanism of thermal rectification through the power spectrum. At last, we also study the heat flux and thermal rectification in a different case of average temperature and mass gradient.

Thermal Transport through Solid-Solid Interface with an Interlayer

2011 ◽  
Vol 483 ◽  
pp. 750-754
Author(s):  
Ya Dong Liu ◽  
Ke Dong Bi ◽  
Yun Fei Chen ◽  
Min Hua Chen
Keyword(s):  
Thermal Conductivity ◽  
Heat Flux ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
System Size ◽  
Simulation System ◽  
Nonequilibrium Molecular Dynamics ◽  
Solid Interface ◽  
Interface Thermal Resistance ◽  
System Temperature

Nonequilibrium molecular dynamics (NEMD) approach is developed to investigate the thermal transport across a solid-solid interface between two different materials with an interlayer around it. The effects of system size and the interlayer material’s properties on the interface thermal resistance are considered in our model. The NEMD simulations show that the addition of an interlayer between two highly dissimilar lattices depresses the interface thermal resistance effectively. Meanwhile, the effective thermal conductivity along the direction of heat flux is enhanced with the increasing system temperature. Moreover, the interface thermal resistance after including an interlayer does not depend strongly on the simulation system size.

Molecular Dynamics Study of Interfacial Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water

2009 ◽  
Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Thermal Resistance ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Thermal Resistance ◽  
Water Molecules ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH2)11OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2)11CH3) SAM adsorbed on Au(111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

scholarly journals Investigation of Interface Thermal Resistance between Polymer and Mold Insert in Micro-Injection Molding by Non-Equilibrium Molecular Dynamics

Polymers ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 2409
Author(s):  
Can Weng ◽  
Jiangwei Li ◽  
Jun Lai ◽  
Jiangwen Liu ◽  
Hao Wang
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Injection Molding ◽  
Thermal Resistance ◽  
Mold Insert ◽  
Micro Injection Molding ◽  
Interface Resistance ◽  
Interface Thermal Resistance ◽  
Packing Pressure ◽  
Non Equilibrium Molecular Dynamics

Micro-injection molding has attracted a wide range of research interests to fabricate polymer products with nanostructures for its advantages of cheap and fast production. The heat transfer between the polymer and the mold insert is important to the performance of products. In this study, the interface thermal resistance (ITR) between the polypropylene (PP) layer and the nickel (Ni) mold insert layer in micro-injection molding was studied by using the method of non-equilibrium molecular dynamics (NEMD) simulation. The relationships among the ITR, the temperature, the packing pressure, the interface morphology, and the interface interaction were investigated. The simulation results showed that the ITR decreased obviously with the increase of the temperature, the packing pressure and the interface interaction. Both rectangle and triangle interface morphologies could enhance the heat transfer compared with the smooth interface. Moreover, the ITR of triangle interface was higher than that of rectangle interface. Based on the analysis of phonon density of states (DOS) for PP-Ni system, it was found that the mismatch between the phonon DOS of the PP atoms and Ni atoms was the main cause of the interface resistance. The frequency distribution of phonon DOS also affected the interface resistance.

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.

Interfacial Thermal Resistance and Thermal Rectification in Graphene with Geometric Variations of Doped Nitrogen: A Molecular Dynamics Study

2014 ◽  
Vol 1081 ◽  
pp. 338-342 ◽  
Author(s):  
Jing Hui Shi ◽  
Guang Yang ◽  
Xia Long Li ◽  
Xi Huang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Interfacial Thermal Resistance ◽  
Thermal Rectification ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Increasing Temperature

Using classical non-equilibrium molecular dynamics simulations (NEMD), the interfacial thermal resistance and thermal rectification of nitrogen-doped zigzag graphene (NDZG) are investigated. Two different structural models about nitrogen-doped graphene are constructed. It is found that the interfacial thermal resistance at the location of nitrogen-doping causes severe reduction in thermal conductivity of the NDZG. Thermal rectification of the triangular single-nitrogen-doped graphene (SNDG) decreases with increasing temperature. However, thermal rectification is not detected in the parallel various–nitrogen-doped graphene (VNDG). These results suggest that SNDG might be a promising structure for thermal device.

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