相关论文: Functional Data-Driven Framework for Fast Forecast…

This paper presents a data-driven electrical machine design (EMD) framework using wound-rotor synchronous generator (WRSG) as a design example. Unlike traditional preliminary EMD processes that heavily rely on expertise, this framework…

As global battery demand increases, real-time process control becomes increasingly important for battery electrode manufacturing, yet slot-die lines are still mostly manually operated in open loop. This paper develops a physics-based…

The development of accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions…

This article introduces a new data-driven approach that leverages a manifold embedding generated by the invertible neural network to improve the robustness, efficiency, and accuracy of the constitutive-law-free simulations with limited…

Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…

Development of efficient and high-performing electrolytes is crucial for advancing energy storage technologies, particularly in batteries. Predicting the performance of battery electrolytes rely on complex interactions between the…

Recent improvements in additive manufacturing and high-throughput material synthesis have enabled the discovery of novel metallic materials for extreme environments. However, high-fidelity testing of advanced mechanical properties such as…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

Lithium-ion batteries (LIBs) are crucial for the green economy, powering portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is vital for LIB operation, performance, and safety. SEI…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

Accurate modeling of lithium ion (li-ion) batteries is essential for enhancing the safety, and efficiency of electric vehicles and renewable energy systems. This paper presents a data-inspired approach for improving the fidelity of…

In recent years, soft robotics simulators have evolved to offer various functionalities, including the simulation of different material types (e.g., elastic, hyper-elastic) and actuation methods (e.g., pneumatic, cable-driven, servomotor).…

This work reports on the development of a new approach to the multiscale computational modelling of the focused electron beam-induced deposition (FEBID), realised using the advanced software packages: MBN Explorer and MBN Studio. Our…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

Battery degradation significantly impacts the reliability and efficiency of energy storage systems, particularly in electric vehicles and industrial applications. Predicting the remaining useful life (RUL) of lithium-ion batteries is…

The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…

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.…

Many-body electron-hole interactions are essential for understanding non-linear optical processes and ultrafast spectroscopy of materials. Recent first principles approaches based on nonequilibrium Green's function formalisms, such as the…

Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…