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Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Finite temperature problems in the strong correlated systems are important but challenging tasks. Minimally entangled typical thermal states (METTS) are a powerful method in the framework of tensor network methods to simulate finite…
As demand for computing resources continues to rise, the increasing cost of electricity and anticipated regulations on carbon emissions are prompting changes in data center power systems. Many providers are now operating compute nodes in…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Thermal electrochemical models for porous electrode batteries (such as lithium ion batteries) are widely used. Due to the multiple scales involved, solving the model accounting for the porous microstructure is computationally expensive,…
Modern real-time systems utilize considerable amounts of power while executing computation-intensive tasks. The execution of these tasks leads to significant power dissipation and heating of the device. It therefore results in severe…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Solving finite-temperature properties of quantum many-body systems is generally challenging to classical computers due to their high computational complexities. In this article, we present experiments to demonstrate a hybrid…
The preparation of quantum Gibbs states at finite temperatures is a cornerstone of quantum computation, enabling applications in quantum simulation of many-body systems, machine learning via quantum Boltzmann machines, and optimization…
The operation efficiency of the electric transportation, energy storage, and grids mainly depends on the fundamental characteristics of the employed batteries. Fundamental variables like voltage, current, temperature, and estimated…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
Structural two level systems (TLSs) ubiquitous in amorphous solids are dramatically sensitive to thermal cycling to about $20$K and then back to low temperature, a process upon which the excitation energy of most TLSs is significantly…
Preparing thermal states on a quantum computer can have a variety of applications, from simulating many-body quantum systems to training machine learning models. Variational circuits have been proposed for this task on near-term quantum…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy…
We study the thermalization properties of one-dimensional open quantum systems coupled to baths at their boundary. The baths are driven to their thermal states via Lindblad operators, while the system undergoes Hamiltonian dynamics. We…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…
Surface states refer to electronic states emerging as a solid material terminates at a surface, and can be present in many systems. Despite their spatial proximity to material surfaces, surface states have been largely overlooked in…
A coupled continuum-discrete numerical model is presented to study the synthesis of TiC nanosized aggregates during a self-propagating combustion synthesis (SHS) process. The overall model describes the transient of the basic mechanisms…