0021-9991/$ see front matter 2012 Elsevier Inc http://dx.doi.org/10.1016/j.jcp.2012.04.017 ⇑ Corresponding author. Tel./fax: +86 10 6278 16 E-mail address: [email protected] (B.-Y. Ca A uniform momentum source-and-sink scheme of nonequilibrium molecular dynamics (NEMD) is developed to calculate the shear viscosity of fluids in this paper. The uniform momentum source and sink are realized by...

This study investigates single-mode phonon scattering from a junction structure consisting of (6,6) single-walled carbon nanotube (SWCNT) and graphene, subject to mechanical deformation, using wavepacket analysis. Results show that longitudinal acoustic (LA) transverse (TA) phonons at low frequencies are transmitted more effectively through the SWCNT–graphene when is deformed. As low-frequency ...

Binders mixed with explosives to form polymer-bonded (PBXs) can reduce the sensitivity of base explosive by improving interfacial interactions. The interface formed between binder and matrix also affects thermal conductivity. Low conductivity may result in localized heat concentration inside PBXs, causing detonation explosive. To investigate binder–explosive interactions conductivity, PBXs poly...

Abstract With the increasing power density and integration degree of electrical equipment, problem excess heat production is serious. Existing data show that thermal management capability equipment a key factor affecting performance equipment. Therefore, development high conductivity composites an effective solution to improve ability extend working life purpose enhancing conduction epoxy resin...

The heat transfer problem in composite materials has been investigated which contains the nano-scale interface. A molecular dynamics-continuum coupled model is developed to study the heat transport from the macroto the micro-scales. The model includes four major parts: (1) A reverse non-equilibrium molecular dynamics (RNEMD) is used to calculate the physical parameters such as the thermal condu...

Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size...

In the current research, thermal conductivity of magnetite (Fe3O4) has been calculated using molecular dynamic simulation. The rNEMD Molecular Dynamics Method provided in the LMMPS package is used for the simulation of the thermal conductivity. The effects of magnetite layer size and temperature on the thermal conductivity have been investigated. The numerical results have...