Related papers: Temperature Effects in the thermal conductivity of…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
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…
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…
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…
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…
Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…
Cryogenic fuels, such as liquid hydrogen and liquid natural gas, emerge as versatile and sustainable energy carriers that are revolutionising various industries including aerospace, automotive, marine, and power generation. Thermoplastic…
The temperature dependence of conductivity of partially dehydrochlorinated PVC films, containing in their macromolecules chains of polyene-conjugated bonds (PCB) and representing copolymer PVC-Polyacetylene. In samples with excess of some…
To stabilize the working temperature of an equipment, a solid-state thermal resistor is usually a requisite, which could adjust its heat conductance continuously according to the temperature. In this work, the thermal conductivity and the…
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…
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…
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to…
The thermodynamics and transport properties of polymeric materials are essential for the design of reactors and for the development of polymer deconstruction processes. Existing property prediction tools such as correlations based on…
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…
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…
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,…
Recent demonstrations of inverted thermal activation of charge mobility in polymer field-effect transistors have excited the interest in transport regimes not limited by thermal barriers. However, rationalization of the limiting factors to…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
The thermal transport properties of oriented polymers are of fundamental and practical interest. High thermal conductivities ($\gtrsim 50$ Wm$^{-1}$K$^{-1}$) have recently been reported in disentangled ultra-high molecular weight…
We measure hole transport in poly(3-hexylthiophene) field effect transistors with channel lengths from 3 $\mu$m down to 200 nm, from room temperature down to 10 K. Near room temperature effective mobilities inferred from linear regime…