Related papers: Analyzing Heat Transport in Crystalline Polymers i…
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
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…
Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter particle-like as described by Peierls' formulation of the Boltzmann transport equation for phonon wavepackets. In glasses,…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
The heat transfer properties of the organic molecular crystal ${\alpha}$-RDX were studied using three phonon-based thermal conductivity models. It was found that the widely used Peierls-Boltzmann model for thermal transport in crystalline…
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…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-principles approach to evaluating phonon lifetimes within the…
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…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
The hydrodynamic phonon transport was studied several decades ago for verifying the quantum theory of lattice thermal transport. Recent prediction of significant hydrodynamic phonon transport in graphitic materials shows its practical…
Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
We introduce the concept of transport waves by showing that the linearized Boltzmann transport equation admits excitations in the form of waves that have well defined dispersion relations and decay times. Crucially, these waves do not…
Heat transport in nanoscale systems is both hard to measure microscopically, and hard to interpret. Ballistic and diffusive heat flow coexist, adding confusion. This paper looks at a very simple case: a nanoscale crystal repeated…
Coherent thermal transport in nanopatterned structures is a topic of considerable interest, but whether it occurs in certain structures remains unclear due to poor understanding of which phonons conduct heat. Here, we perform the first…