相关论文: Computational Design of Stable and Highly Ion-cond…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
Eight percent of global carbon dioxide emissions can be attributed to the production of cement, the main component of concrete, which is also the dominant source of CO2 emissions in the construction of data centers. The discovery of…
The turbulent jet ignition concept using prechambers is a promising solution to achieve stable combustion at lean conditions in large gas engines, leading to high efficiency at low emission levels. Due to the wide range of design and…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
Efficient parameter identification of electrochemical models is crucial for accurate monitoring and control of lithium-ion cells. This process becomes challenging when applied to complex models that rely on a considerable number of…
Inverse design is a commonly used methodology for creating devices that manipulate electromagnetic (EM) waves by algorithmically modifying device parameters to achieve a desired functionality. Utilizing plasma, a dynamically tunable medium,…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
We define objective Eulerian Coherent Structures (OECSs) in two-dimensional, non-autonomous dynamical systems as instantaneously most influential material curves. Specifically, OECSs are stationary curves of the averaged instantaneous…
Essential to various practical applications of lithium-ion batteries is the availability of accurate equivalent circuit models. This paper presents a new coupled electro-thermal model for batteries and studies how to extract it from data.…
We consider optimal experimental design (OED) problems in selecting the most informative observation sensors to estimate model parameters in a Bayesian framework. Such problems are computationally prohibitive when the…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
In alloy design, the search for candidate materials is often framed as an optimization problem, with the goal of identifying Pareto-optimal solutions across multiple objectives. However, Pareto-optimal solutions do not necessarily satisfy…
The Design of Experiments (DOEs) is a fundamental scientific methodology that provides researchers with systematic principles and techniques to enhance the validity, reliability, and efficiency of experimental outcomes. In this study, we…
Microplastics contamination is one of the most rapidly growing research topics. However, monitoring microplastics contamination in the environment presents both logistical and statistical challenges, particularly when constrained resources…
Liquid crystals are materials that experience an intermediate phase where the material can flow like a liquid, but the molecules maintain an orientation order. The Frank-Oseen model is a continuum model of a liquid crystal. The model…
Optimal design is a critical yet challenging task within many applications. This challenge arises from the need for extensive trial and error, often done through simulations or running field experiments. Fortunately, sequential optimal…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…
Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput…