Related papers: An Object-Oriented Library for Heat Transfer Model…
picFoam is a fully kinetic electrostatic Particle-in-Cell(PIC) solver, including Monte Carlo Collisions(MCC), for non-equilibrium plasma research in the open-source framework of OpenFOAM. The solver's modular design, based on the same…
A study of the thermal properties of two-dimensional topological lattice models is presented. This work is relevant to assess the usefulness of these systems as a quantum memory. For our purposes, we use the topological mutual information…
A mathematical model has been developed to simulate the kinetic and thermal behaviour of a porous solid pellet undergoing chemical reaction with a gas. The model describes the chemical reaction itself, the transfer of the gaseous species…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
Particle beds are widely used in various systems and processes, such as particle heat exchangers, granular flow reactors, and additive manufacturing. Accurate modeling of thermal conductivity of particle beds and understanding of their heat…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
A thermal simulation methodology is developed for interconnects enabled by a data-driven learning algorithm accounting for variations of material properties, heat sources and boundary conditions (BCs). The methodology is based on the…
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…
Modeling thermal states for complex space missions, such as the surface exploration of airless bodies, requires high computation, whether used in ground-based analysis for spacecraft design or during onboard reasoning for autonomous…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
A three-dimensional model of a single-layer lithium-ion pouch cell is presented which couples conventional porous electrode theory describing cell electrochemical behaviour with an energy balance describing cell thermal behaviour.…
Maintaining a comfortable temperature inside a building requires appropriate thermal insulation of windows, which can be optimised iteratively with numerical simulation. Smoothed particle hydrodynamics(SPH) is a fully Lagrangian method…
We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…
Interleaving fins can significantly increase the heat transfer by increasing the effective area per unit base area. The fins are separated uniformly by a gap, which is filled with a flow medium to control the heat flux. The heat flux…
The udkm1Dsim toolbox is a collection of Python classes and routines to simulate the thermal, structural, and magnetic dynamics after laser excitation as well as the according X-ray scattering response in one-dimensional sample structures.…