Probing the Influence of Anomeric Effects on the Lithium Ion Affinity in 1,3-Diaza Systems: A Computational Study

2010 ◽  
Vol 114 (39) ◽  
pp. 10684-10693 ◽  
Author(s):  
Manoj K. Kesharwani ◽  
Walter Thiel ◽  
Bishwajit Ganguly
Keyword(s):  
Computational Study ◽  
Lithium Ion ◽  
Anomeric Effects

scholarly journals Numerical Modeling and Safety Design for Lithium-Ion Vehicle Battery Modules Subject to Crush Loading

Energies ◽  
2020 ◽  
Vol 14 (1) ◽  
pp. 118
Author(s):  
Feng Zhu ◽  
Runzhou Zhou ◽  
David J. Sypeck
Keyword(s):  
Failure Modes ◽  
Computational Study ◽  
Short Circuit ◽  
Computational Cost ◽  
Lithium Ion ◽  
Simplified Model ◽  
Homogeneous Material ◽  
Fe Model ◽  
Safety Design ◽  
Battery Module

In this work, a computational study was carried out to simulate crushing tests on lithium-ion vehicle battery modules. The tests were performed on commercial battery modules subject to wedge cutting at low speeds. Based on loading and boundary conditions in the tests, finite element (FE) models were developed using explicit FEA code LS-DYNA. The model predictions demonstrated a good agreement in terms of structural failure modes and force–displacement responses at both cell and module levels. The model was extended to study additional loading conditions such as indentation by a cylinder and a rectangular block. The effect of other module components such as the cover and cooling plates was analyzed, and the results have the potential for improving battery module safety design. Based on the detailed FE model, to reduce its computational cost, a simplified model was developed by representing the battery module with a homogeneous material law. Then, all three scenarios were simulated, and the results show that this simplified model can reasonably predict the short circuit initiation of the battery module.

An experimental and computational study to understand the lithium storage mechanism in molybdenum disulfide

Nanoscale ◽  
2014 ◽  
Vol 6 (17) ◽  
pp. 10243-10254 ◽  
Author(s):  
Uttam Kumar Sen ◽  
Priya Johari ◽  
Sohini Basu ◽  
Chandrani Nayak ◽  
Sagar Mitra
Keyword(s):  
Experimental Evidence ◽  
Lithium Ion Battery ◽  
Computational Study ◽  
Lithium Ion ◽  
Elemental Sulphur ◽  
High Rate ◽  
Discharge Process ◽  
Lithium Storage ◽  
Storage Mechanism ◽  
Battery Anode

Experimental evidence and theoretical correlation of the formation of elemental sulphur during the discharge process of MoS2, a high rate lithium ion battery anode.

scholarly journals Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 60 ◽  
Author(s):  
Alexander Galashev ◽  
Ksenia Ivanichkina ◽  
Konstantin Katin ◽  
Mikhail Maslov
Keyword(s):  
Anode Material ◽  
Computational Study ◽  
Lithium Ion ◽  
Lithium Intercalation ◽  
Graphite Substrate ◽  
Carbon Substrate ◽  
Self Diffusion ◽  
Battery Capacity ◽  
Transmutation Doping ◽  
Phosphorus Doped

Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate using the classical molecular dynamics method. The parameters of Morse potentials for alloying elements were determined using quantum mechanical calculations. The main advantage of modified silicene is its low deformability during lithium intercalation and its possibility of obtaining a significantly higher battery charge capacity. Horizontal and vertical profiles of the density of lithium as well as distributions of the most significant stresses in the walls of the channels were calculated both in undoped and doped systems with different gaps in silicene channels. The energies of lithium adsorption on silicene, including phosphorus-doped silicene, were determined. High values of the self-diffusion coefficient of lithium atoms in the silicene channels were obtained, which ensured a high cycling rate. The calculations showed that such doping increased the normal stress on the walls of the channel filled with lithium to 67% but did not provoke a loss of mechanical strength. In addition, doping achieved a greater battery capacity and higher charging/discharging rates.

High-capacity cathodes for magnesium lithium chlorine tri-ion batteries through chloride intercalation in layered MoS2: a computational study

2018 ◽  
Vol 6 (16) ◽  
pp. 6830-6839 ◽  
Author(s):  
Zhuo Wang ◽  
Guosheng Shao
Keyword(s):  
Lithium Ion Batteries ◽  
Computational Study ◽  
High Capacity ◽  
Lithium Ion ◽  
Magnesium Ion ◽  
Alternative Technology ◽  
Resource Limited ◽  
Magnesium Ion Batteries ◽  
Layered Mos2

Rechargeable magnesium ion batteries (MIBs) have great potential as an alternative technology to substitute resource-limited lithium-ion batteries (LIBs), but rather difficult transportation of Mg2+ in cathodes and hence low cathode capacities loom as a major roadblock for their applications.

Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

2012 ◽  
Vol 14 (24) ◽  
pp. 8678 ◽  
Author(s):  
Sai Cheong Chung ◽  
Prabeer Barpanda ◽  
Shin-ichi Nishimura ◽  
Yuki Yamada ◽  
Atsuo Yamada
Keyword(s):  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Computational Study ◽  
Lithium Ion ◽  
First Principle

The endo - and exo -Anomeric Effects in Furanosides. A Computational Study

2020 ◽  
Vol 2020 (6) ◽  
pp. 674-679 ◽  
Author(s):  
Karolina Gaweda ◽  
Wojciech Plazinski
Keyword(s):  
Computational Study ◽  
Anomeric Effects
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