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.

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 of the Thermal Resistance of Carbon Nanotube – Substrate Interfaces

2009 ◽  
Author(s):  
Daniel J. Rogers ◽  
Jianmin Qu ◽  
Matthew Yao
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Copper Substrate ◽  
Harmonic Approximation ◽  
Thermal Conductance ◽  
Dynamics Simulation ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics

The interfacial thermal resistance (ITR) between a carbon nanotube (CNT) and adjoining carbon, silicon, or copper substrate is investigated through non-equilibrium molecular dynamics simulation (NEMD). The theoretical phonon transmission also is calculated using a simplified form of the diffuse mismatch model (DMM) with direct simulation of the phonon density of states (DOS) under quasi-harmonic approximation. The results of theory and simulation are reported as a function of temperature in order to estimate the importance of anharmonicity and inelastic scattering. At 300K, the thermal conductance of CNT-substrate interfaces is ∼1500 W/mm2K for diamond carbon, ∼500 W/mm2K for silicon, and ∼250 W/mm2K for copper.

scholarly journals Recrystallization and size distribution of dislocated segments in cellulose microfibrils—a molecular dynamics perspective

Cellulose ◽  
2021 ◽  
Author(s):  
Ali Khodayari ◽  
Ulrich Hirn ◽  
Stefan Spirk ◽  
Aart W. Van Vuure ◽  
David Seveno
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystalline State ◽  
Analytical Data ◽  
Dynamics Simulation ◽  
Cellulose Microfibrils ◽  
Acid Vapor ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Hydrolysis Of

Abstract The arrangement of cellulose molecules in natural environment on the nanoscale is still not fully resolved, with longitudinal disorder in cellulose microfibrils (CMF) being one relevant question. Particularly the length of the dislocated cellulose segments in CMFs is still under debate. Using molecular dynamics simulations, we are first investigating the phenomenon of pseudo-recrystallization of dislocated cellulose regions after cleavage of CMFs. Based on our simulations we propose that 3–4 glucose residues bordering to each side of a cellulose nanocrystal are actually reorganizing to a quasi-crystalline state, which are corroborating recent analytical investigations reporting an increase in crystallinity after acid vapor hydrolysis of CMFs. Combining our molecular dynamics simulation results with these analytical data we can estimate the length of the dislocated cellulose segments in CMFs. We propose that, for the investigated sources of biomass (cotton and ramie), the dislocation lengths are between 3.1–5.8 nm equaling to 6–11 glucose residues in the cellulose crystallites. Graphic abstract

The Study of Argon’s Viscosity Near the Wall of Nanopore by Molecular Dynamics Simulations

2013 ◽  
Author(s):  
Qixin Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Flow ◽  
Molecular Motion ◽  
Dynamics Simulation ◽  
Wall Surface ◽  
Number Density ◽  
Flow Phenomena ◽  
Simulation Results ◽  
Dynamics Simulations

Many uncommon gas flow phenomena in nanopores have been found by experiments. Besides that, another special characteristic of gas flow at nanopore is that gas’s number density shows uneven distribution. From the point of molecular motion, gas’s number density would affect its dynamic viscosity, so it’s very necessary to study whether the gas’s viscosity is uneven. Due to the gas density’s fluctuation usually takes place near the wall surface so the present paper focuses on the gas’s viscosity near the wall of nanopore. Our molecular dynamics simulation results indicate that the gas’s viscosity in the region near the wall surface isn’t a constant and fluctuates greatly. The profiles of gas’s viscosity and gas number density coincide very well.

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