Related papers: Design principles for amorphous solid-state electr…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
Amorphous semiconductors are important channel semiconductors in thin film transistors (TFTs) which serve not only active-matrix displays, but also flexible electronics for Internet of Things (IoT) applications. Nevertheless, a great…
Hybrid electrolyte materials comprising polymer-ionic salt matrixes embedded with garnet particles constitute a promising class of materials for the realization of all-solid-state batteries. In addition to providing solutions to the safety…
In recent years, battery technology for electric vehicles (EVs) has been a major focus, with a significant emphasis on developing new battery materials and chemistries. However, accurately predicting key battery parameters, such as…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Solid-state lithium-ion batteries (SSLIBs) are considered to be the new generation of devices for energy storage due to better performance and safety. Poly (ethylene oxide) (PEO) based material becomes one of the best candidate of solid…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Zinc-air batteries offer large specific energy densities, while relying on abundant and non-toxic materials. In this paper, we present the first multi-dimensional simulations of zinc-air batteries. We refine our existing theory-based model…
This paper proposes a new class of permanent magnet-assisted three-phase switched reluctance motors (PM-SRMs) designed to achieve significantly higher torque density for electric vehicle (EV) propulsion systems. Eight distinct motor…
Lithium-ion batteries (LIBs) have found wide applications in a variety of fields such as electrified transportation, stationary storage and portable electronics devices. A battery management system (BMS) is critical to ensure the…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
This paper presents a novel battery modeling framework based on the enhanced single particle model (ESPM) to account for degradation mechanisms of second-life batteries. While accounting for the transport and electrochemical phenomena in…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
Aqueous zinc-air batteries (ZABs) are a low-cost, safe, and sustainable technology for stationary energy storage. ZABs with pH-buffered near-neutral electrolytes have the potential for longer lifetime compared to traditional alkaline ZABs…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
LiMn2O4 (LMO), cathodes present large stability when cycled in aqueous electrolytes, contrasting its behavior in conventional organic electrolytes in Lithium-ion batteries (LIBs). To elucidate the mechanisms underlying this distinctive…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…