Related papers: Thermal conductivity of commodity polymers under h…
Thermal conductivity coefficient $\kappa$ measures the ability of a material to conduct a heat current. In particular, $\kappa$ is an important property that often dictates the usefulness of a material over a wide range of environmental…
Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle,…
Thermal transport coefficient $\kappa$ is an important property that often dictates broad applications of a polymeric material, while at the same time its computation remains challenging. In particular, classical simulations overestimate…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
A grand challenge in designing polymeric materials is to tune their properties by macromolecular engineering. In this context, one of the drawbacks that often limits broader applications under high temperature conditions is their poor…
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…
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,…
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…
Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, 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…
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…
Polymers are usually considered as thermal insulators and their applications are limited by their low thermal conductivity. However, recent studies showed that certain polymers have surprisingly high thermal conductivity, some of which are…
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…
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…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
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…
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…
Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for…
The lattice thermal conductivity ($\kappa_{\rm L} $) is a critical property of thermoelectrics, thermal barrier coating materials and semiconductors. While accurate empirical measurements of $\kappa_{\rm L} $ are extremely challenging, it…
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…