相关论文: Hybrid-MPET: an open-source simulation software fo…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To bridge the gap between high-fidelity simulations and…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
The first and most important purpose of the current research work is to investigate the effects that different battery types have on the optimal configuration of photovoltaic (PV) and battery systems, from both economic and resilience…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
Optimizing high-performance power electronic equipment, such as power converters, requires multiscale simulations that incorporate the physics of power semiconductor devices and the dynamics of other circuit components, especially in…
Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…
The coupling of electronic degrees of freedom in materials to create hybridized functionalities is a holy grail of modern condensed matter physics that may produce novel mechanisms of control. Correlated electron systems often exhibit…
The incorporation of ceramics into polymers, forming solid composite electrolytes (SCEs) leads to enhanced electrical performance of all-solid-state lithium metal batteries. This is because the dispersed ceramics particles increase the…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
This paper considers the integrated motion control and energy management problems of the series hybrid electric vehicles (SHEV) with constraints. We propose a multi-objective model predictive control (MOMPC)-based energy management…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
The urgency of the energy transition requires improving the performance and longevity of hydrogen technologies. AlphaPEM is a dynamic one-dimensional (1D) physics-based PEM fuel cell system simulator, programmed in Python and experimentally…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
Due to the need for higher reliability and performance from RF circuits, multi-port reflectometers are increasingly used as low-overhead impedance monitors. In this work, using periodic structures as multi-ports is proposed. Periodic…