相关论文: High-order adaptive multi-domain time integration …

Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…

A formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold while guaranteeing the conservation of mass…

Time integration methods for solving initial value problems are an important component of many scientific and engineering simulations. Implicit time integrators are desirable for their stability properties, significantly relaxing…

Simulation of the monodomain equation, crucial for modeling the heart's electrical activity, faces scalability limits when traditional numerical methods only parallelize in space. To optimize the use of large multi-processor computers by…

Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…

Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to…

Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…

The pseudo-4D Doyle-Fuller-Newman (DFN) model enables predictive simulation of lithium-ion batteries with three-dimensional electrode architectures and particle-scale diffusion, extending the standard pseudo-2D (P2D) formulation to fully…

Lithium-ion battery packs demand effective active equalization systems to enhance their usable capacity and lifetime. Despite numerous topologies and control schemes proposed in the literature, conducting quantitative analyses,…

Despite the ever-increasing use across different sectors, the lithium-ion batteries (LiBs) have continually seen serious concerns over their thermal vulnerability. The LiB operation is associated with the heat generation and buildup effect,…

Model predictive control (MPC) is a powerful tool for controlling complex nonlinear systems under constraints, but often struggles with model uncertainties and the design of suitable cost functions. To address these challenges, we discuss…

We consider the mathematical treatment of a system of nonlinear partial differential equations based on a model, proposed in 1972 by J. Newman, in which the coupling between the Lithium concentration, the phase potentials and temperature in…

Shallow free surface flows are often characterized by both subdomains that require high modeling complexity and subdomains that can be sufficiently accurately modeled with low modeling complexity. Moreover, these subdomains may change in…

Thermostatically controlled loads such as refrigerators are exceptionally suitable as a flexible demand resource. This paper derives a decentralised load control algorithm for refrigerators. It is adapted from an existing continuous time…

A growing interest in the study of aging related phenomena in lithium-ion batteries is propelled by the increasing utilization of energy storage systems in electric vehicles and in buildings as stationery energy accumulators paired with…

With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…

This series of papers is devoted to the formulation and the approximation of coupling problems for nonlinear hyperbolic equations. The coupling across an interface in the physical space is formulated in term of an augmented system of…

The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…

The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…

We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…