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The investigation of thermal transport properties of novel two dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
Polyurethane (PU) possesses excellent thermal properties, making it an ideal material for thermal insulation. Incorporating Phase Change Materials (PCMs) capsules into Polyurethane (PU) has proven to be an effective strategy for enhancing…
We investigate heat transport in one-dimensional harmonic chains with mass disorder and weak bond disorder, coupled at both ends to oscillator heat baths through weak impedance mismatches. The model incorporates correlations in mass…
The phenomenon of mutual coupling in continuous aperture arrays (CAPAs) is studied. First, a general physical model for the phenomenon that accounts for both polarization and surface dissipation losses is developed. Then, the unipolarized…
The vast majority of biochemical systems involve the exchange of information between different compartments, either in the form of transportation or via the intervention of membrane proteins which are able to transmit stimuli between…
We propose a novel design principle for achieving ultralow thermal conductivity in crystalline materials via a "heavy-light and soft-stiff" structural motif. By combining heavy and light atomic species with soft and stiff bonding networks,…
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…
Studies of thermal transport in long-range (LR)interacting systems are currently particularly challenging. The main difficulties lie in the choice of boundary conditions and the definition of heat current when driving systems in an…
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…
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…
The emergence of spatially variable local dynamics, or dynamic heterogeneity, is common in multicomponent polymer systems. Although often attributed to differences in the intrinsic dynamics of each component, the molecular origin of their…
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…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Machine learning has been widely used for predicting material properties. However, efficient prediction of lattice thermal conductivity ($\kappa_\mathrm{L}$) remains a long-standing challenge, primarily due to the scarcity of high-quality…
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…
In this work, we report the fabrication of experimental setup for high temperature thermal conductivity ($\kappa$) measurement. It can characterize samples with various dimensions and shapes. Steady state based axial heat flow technique is…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…
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…
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…