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Solid-state batteries (SSBs) are promising next-generation batteries due to their high energy density and enhanced thermal stability and safety. However, their sluggish kinetics and transport at room temperature results in high internal…
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…
The energetic electrons (EEs) generated through auxiliary heating have been found to destabilize various Alfven eigenmodes (AEs) in recent experiments, which in turn lead to the EE transport and degrade the plasma energy confinement. In…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Turbulent transport driven by trapped electron modes (TEMs) is believed to drive significant heat and particle transport in quasihelically symmetric stellarators. Two three-dimensionally-shaped magnetic configurations with suppressed…
Numerical implementation of an explicit phonon bath requires a large number of oscillator modes in order to maintain oscillators at the initial temperature when modeling energy relaxation processes. An additional thermalization algorithm…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at…
Classical systems placed in contact with a thermal bath will inevitably equilibrate to a thermal state at the bath temperature. The same is not generally true for open quantum systems, which place additional conditions on the structure of…
We study numerical methods for solving reactive transport problems in porous media that allow a separation of transport and chemistry at the software level, while keeping a tight numerical coupling between both subsystems. After recalling…
Traditional 1D system thermal hydraulic analysis has been widely applied in nuclear industry for licensing purposes due to its numerical efficiency. However, such codes are inherently deficient for modeling of multiscale multidimensional…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
Understanding the thermal behaviour of superconducting accelerator magnets is essential to ensure their stable and reliable operation. This work presents an extension of the Finite Element Quench Simulator (FiQuS) Multipole module to…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Thermally aware design of 2.5D and 3D advanced packaging systems will require fast, accurate, and powerful thermal analysis of chiplets, stacks, and packages. These systems contain multiple materials with non-linear heat transfer properties…
Improving energy efficiency by monitoring system behavior and predicting future energy scenarios in light of increased penetration of renewable energy sources are becoming increasingly important, especially for energy systems that…
This work introduces solar, a collection of ten optimization problem instances for benchmarking blackbox optimization solvers. The instances present different design aspects of a concentrated solar power plant simulated by blackbox…
Due to the increasing market share of electric vehicles (EVs), the optimal thermal management (TM) of batteries has recently received significant attention. Optimal battery temperature control is challenging, requiring a detailed model and…