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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…

Thermoelectric metamaterials featuring width modulation through constrictions (constricted geometries) have emerged as a promising approach for improving heat management and thermoelectric performance. Through a combination of theoretical…

Applied Physics · Physics 2025-08-26 Xanthippi Zianni

In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…

Materials Science · Physics 2008-10-23 Natalya A. Zimbovskaya

In this paper is developed a simple mathematical model of transient heat transfer under soil with plastic mulch in order to determine with numerical studies the influence of different plastic mulches on the soil temperature and the…

Numerical Analysis · Mathematics 2011-10-11 Carlos Armando De Castro , Orlando Porras Rey

Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…

Materials Science · Physics 2024-03-22 Srinivisan Mahendran , Jesús Carrete , Andreas Isacsson , Georg K. H. Madsen , Paul Erhart

The thermal response function given to a unit-step dissipation accurately characterizes the thermal system. Instead of the thermal response function the so-called structure function describing three-dimensional as the equivalent model of…

Materials Science · Physics 2007-09-13 E. Kollár , V. Szekely

The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…

Computational Physics · Physics 2022-02-24 Hind Alqurashi , Abhiyan Pandit , Bothina Hamad

We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…

Materials Science · Physics 2026-04-29 Elliot Perviz , Antonio Cammarata

We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…

Statistical Mechanics · Physics 2021-01-27 Haikuan Dong , Shiyun Xiong , Zheyong Fan , Ping Qian , Yanjing Su , Tapio Ala-Nissila

We report the machine learning (ML)-based approach allowing thermoelectric generator (TEG) efficiency evaluation directly from 5 parameters: 2 physical properties - carriers density and energy gap, and 3 engineering parameters - external…

Materials Science · Physics 2024-08-23 Anastasiia Tukmakova , Patrizio Graziosi

The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…

Materials Science · Physics 2015-12-23 Davide Donadio

We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…

Statistical Mechanics · Physics 2007-05-23 Jian Wang , Jian-Sheng Wang

Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…

Materials Science · Physics 2025-03-19 Lukas Reicht , Lukas Legenstein , Sandro Wieser , Egbert Zojer

An inverse problem for a stationary heat transfer process is studied for a totally isolated bar on its lateral surface, made up of two consecutive sections of different, isotropic and homogeneous materials, perfectly assembly, where one of…

Analysis of PDEs · Mathematics 2021-05-28 Guillermo Federico Umbricht , Diana Rubio , Domingo Alberto Tarzia

A new type of integrated temperature and humidity sensor applying LTCC-technology has been developed and characterized. In this approach, sensing elements are implemented using heated metal resistors (Pt-elements), where one is exposed to…

Other Computer Science · Computer Science 2008-02-22 W. Smetana , M. Unger

Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…

Materials Science · Physics 2023-06-22 Nikolai A. Zarkevich , Duane D. Johnson

We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…

This paper presents a semiclassical model for the anisotropic thermal transport in III-V semiconductor superlattices (SLs). An effective interface rms roughness is the only adjustable parameter. Thermal transport inside a layer is described…

Mesoscale and Nanoscale Physics · Physics 2015-11-06 S. Mei , I. Knezevic

Architected materials with their unique topology and geometry offer the potential to modify physical and mechanical properties. Machine learning can accelerate the design and optimization of these materials by identifying optimal designs…

Machine Learning · Computer Science 2024-04-17 Akshansh Mishra

The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that…

Disordered Systems and Neural Networks · Physics 2023-07-19 Alfredo Fiorentino , Enrico Drigo , Stefano Baroni , Paolo Pegolo