Related papers: Heat Transport with a Twist
To push upper boundaries of effective thermal conductivity in polymer composites, a fundamental understanding of thermal transport mechanisms is crucial. Although there is intensive simulation research, systematic experimental investigation…
Semi-crystalline polymers have been shown to have greatly increased thermal conductivity compared to amorphous bulk polymers due to effective heat conduction along the covalent bonds of the backbone. However, the mechanisms governing the…
Amorphous polymers are known as thermal insulators, increasing their thermal conductivities have not been guided by fully understood physics. In this work, we use molecular dynamics simulations to study the thermal transport mechanism of…
We analyze, through molecular dynamics simulations, the temperature dependence of the thermal conductivity (k) of chain-oriented amorphous polyethylene (PE). We find that at increasing levels of orientation, the temperature corresponding to…
We investigate the elastic energy stored in a filament pair as a function of applied twist by measuring torque under prescribed end-to-end separation conditions. We show that the torque increases rapidly to a peak with applied twist when…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
Tuning the heat flow is fundamentally important for the design of advanced functional materials. Here, polymers are of particular importance because they provide different pathways for the energy transfer. More specifically, the heat flow…
Applications of commodity polymers are often hindered by their low thermal conductivity. In these systems, going from the standard polymers dictated by weak van der Waals interactions to biocompatible hydrogen bonded smart polymers, the…
The effect of shear flows on the thermal conductivity of polymer melts is investigated using a reversed nonequilibrium molecular dynamics (RNEMD) method. We extended the original RNEMD method to simultaneously produce spatial gradients of…
In this article we discuss in detail the effective approaches to enhance the thermal conductivity in polymer composites. It is shown from numerical simulations that maximizing interfacial area between filler and polymer enhances very…
We theoretically investigate thermal conductivity in silicon nanomeshes using Monte Carlo simulations of phonon transport. Silicon membranes of 100nm thickness with randomly located pores of 50nm diameter are considered. The effects of…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. Using equilibrium…
The present work refers to a simulation study on nanoconfined polymers in polymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayer separation. We indeed apply reverse nonequlibrium molecular dynamics simulations (RNEMD) to…
We develop a theory of fluctuation-driven phenomena in thermal transport in graphene double-layers. We work in the regime of electron hydrodynamics and focus on the double charge neutrality point. Although at the neutrality point charge…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
The conductivity $\sigma$ and carrier density $n$ of the conducting polymer polyaniline were investigated by changing the concentration $x$ of a secondary dopant, meta-cresol. We found that $\sigma$ changes by four orders of magnitude…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
We employ dual-gated 30{\deg}-twisted bilayer graphene to demonstrate simultaneous ultra-high mobility and conductivity (up to 40 mS at room temperature), unattainable in a single-layer of graphene. We find quantitative agreement with a…
Low thermal conductivity of polymers, which is one of the considerable drawbacks of commonly used composite structures, has been the focus of many researchers aiming to achieve high-performance polymer-based nanocomposites through the…