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In this paper, we have studied the effect of short branches on the thermal conductivity of a polyethylene (PE) chain. With a reverse non-equilibrium molecular dynamics method applied, thermal conductivities of the pristine PE chain and the…
Recently, some reports show that the ultra-low thermal conductivity of bulk polymers can be enhanced along one direction, which limits its applications. Here, we proposed paved crosswise laminate methods which can enhance the thermal…
Molecular simulations of polymer rely on accurate force fields to describe the inter-atomic interactions. In this work, we use first-principles density functional theory (DFT) calculations to parameterize a united-atom force field for…
We report on the first measurement of the thermal conductivity of a suspended single layer graphene. The measurements were performed using a non-contact optical technique. The near room-temperature values of the thermal conductivity in the…
Polytetrafluoroethylene can be considered as a model for calorimetric studies of complex systems with thermodynamics transitions at ambient temperature. This polymer exhibits two phase transitions of different nature at 292 K and 303 K. We…
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 consider the Peierls model for closed polyactetylene chains with an even number of carbon atoms as well as infinite chains, in the presence of temperature. We prove the existence of a critical temperature below which the chain is…
Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However,…
Thermally conductive polymers are of fundamental interest and can also be exploited in thermal management applications. Recent studies have shown stretched polymers can achieve high thermal conductivity. However, the transport mechanisms of…
1,2-Ethanediol, 1,2-propanediol and their aqueous solutions are widely used as heat transfer fluids. Their thermal conductivity is a vital physical property, yet there are only few reports in literature. In this paper, thermal conductivity…
We consider chains of rotors subjected to both thermal and mechanical forcings,in a nonequilibrium steady-state. Unusual nonlinear profiles of temperature and velocities are observed in the system. In particular, the temperature is maximal…
We calculate the thermal conductivity (\k{appa}) of both bulk crystalline and single-chain polyethylene (PE) using the first-principles-based anharmonic lattice dynamics. Despite its low \k{appa} in amorphous state, the predicted bulk…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
The thermal conductivity of the methane hydrate CH4 (5.75 H2O) was measured in the interval 2-140 K using the steady-state technique. The thermal conductivity corresponding to a homogeneous substance was calculated from the measured…
In the work, a modified effective medium theory is constructed for calculating the effective properties of thermoelectric composites with different values of percolation thresholds. It is shown that even at concentrations beyond the…
We discuss a possibility to control a heat conductivity in simple one-dimensional models of dielectrics by means of external mechanical loads. To illustrate such possibilities we consider first a well-studied chain with degenerate…
We present resistivity and thermal conductivity measurements on bulk samples, prepared either by a standard method or by a one-step technique. The latter samples, due to their high density and purity, show residual resistivity values as low…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
The poor thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene…