Physics‐based model of lithium‐ion batteries running on a circuit simulator

The authors developed a physics‐based equivalent circuit model of a lithium‐ion battery (LIB) whose parameters are continually updated, reflecting the theoretical calculation results of the Butler‐Volmer equation, diffusion equations of the lithium‐ion and lithium, and Nernst equations of the liquid and solid phases. The developed model was applied to the charge/discharge simulations of an LIB, and the experimental and simulated results of constant current discharges and pulsed‐charge/discharge were found to be in excellent agreement. In particular, using the developed model, analyzing transient responses of the LIB derived from the transition of the electric double layer charging to the electrode reaction is possible. These results demonstrate that the electrochemical performance of an LIB can be calculated on a circuit simulator using the developed model.     

A Novel Strategy for Preparing Stretchable and Reliable Biphasic Liquid Metal

Low‐melting liquid metal is a hugely promising material for flexible conductive patterns due to its excellent conductivity and supercompliance, especially low‐cost and environmental liquid processing technology. However, the ever‐present fluidity characteristic greatly limits the stable shape and reliability of prepared liquid metal conductive electronics. Herein, a novel solidification strategy of liquid GaIn alloys by Ni doping and heat treatment is first reported, which can efficiently create a solid phase in the liquid metal and provide an effective solution for practical applications. Particularly, the liquid characteristic is preserved for conveniently fabricating different flexible electronic circuits, and then the solidification is carried out on prepared conductive patterns by heat treatment. The solidification mechanism is revealed by the interface chemical reaction between Ni and GaIn, creating the solid phase of intermetallic compound (Ga₄Ni₃ and InNi₃) during heat treatment. Moreover, a biphasic GaInNi can be obtained by regulating the atomic ratio of gallium, indium, and nickel. As a result, the obtained GaInNi possesses extremely low sheet resistance (15 ± 4.5 to 135 ± 2.5 mΩ sq^?1) and the variation of ΔR/R₀ exhibits low level (0–2) when strained up to 100%, which offers a promising strategy to prepare stretchable and reliable liquid metal electronics.     

负径向电场对带电粒子俘获率影响的数值模拟

本文采用数值方法求解Grad-Shafranov方程反演EAST典型长脉冲放电实验(炮号33068)的平衡位形和磁场分布，进而结合粒子在托卡马克电磁场中的运动方程，模拟氘离子在负径向电场存在时的运动轨迹，并统计不同负径向电场下的氘离子俘获率。结果表明：随负径向电场的增大，氘离子轨迹由扩张通行轨迹向外翻香蕉轨迹再向内翻香蕉轨迹，最后向压缩通行轨迹演变；氘离子俘获率随负径向电场的增大而减小，氘离子初始速度越小，其变化越大。     

Heat propagation in thermally conductive polymers of PA6 and hexagonal boron nitride

Thermally conductive polymers offer new possibilities for the heat dissipation in electric and electronic components, for example, by a three‐dimensional shaping of the heat sinks. To face safety regulations, improved fire performance of those components is required. In contrast to unfilled polymers, those materials exhibit an entirely different thermal behavior. To investigate the flammability, a phosphorus flame retardant was incorporated into thermally conductive composites of polyamide 6 and hexagonal boron nitride. The flame retardant decreased the thermal conductivity only slightly. However, the burning behavior changed significantly, due to a different heat propagation, which was investigated using a thermographic camera. An optimum content of hexagonal boron nitride for a sufficient thermal conductivity and fire performance was found between 20 and 30 vol%. The improvement of the fire performance was due to a faster heat release out of the pyrolysis zone and an earlier decomposition of the flame retardant. For higher contents of hexagonal boron nitride, the heat was spread faster within the part, promoting an earlier ignition and increasing the decomposition rate of the flame retardant.     

Electrically controlled release of 5-fluorouracil from conductive gelatin methacryloyl-based hydrogels

Herein, electro-responsive hydrogels were obtained by incorporation of poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS) into the gelatin methacryloyl (GelMA) by using photopolymerization technique. Hydrogels were characterized by FTIR and scanning electron microscopy analyses. Cytotoxicity tests were performed by L929 cell lines to determine cell compatibility. Swelling tests were conducted to investigate the water uptake capacity of hydrogels. 5-fluorouracil (5-FU) was selected as a model drug as it is known as a topical drug for some skin cancer type treatment. The release of 5-FU from the hydrogel was provided in efficient and controlled manner at simulated skin cancer (pH = 5.5) and under 0 and 1.5 V. The simulated drug delivery experiments conducted in vitro revealed that the drug releasing amount was higher when voltage is applied to the hydrogels. All results visualized that the obtained GelMA-based PEDOT/PSS hydrogels with enhanced electrical properties could be a potential candidate as an electrically sensitive drug carrier for treatment of skin cancer in the future applications. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 46914.     

Structural Aspects of P2-Type Na0.67Mn0.6Ni0.2Li0.2O2 (MNL) Stabilization by Lithium Defects as a Cathode Material for Sodium-Ion Batteries

A known strategy for improving the properties of layered oxide electrodes in sodium-ion batteries is the partial substitution of transition metals by Li. Herein, the role of Li as a defect and its impact on sodium storage in P2-Na_0.67Mn_0.6Ni_0.2Li_0.2O₂ is discussed. In tandem with electrochemical studies, the electronic and atomic structure are studied using solid-state NMR, operando XRD, and density functional theory (DFT). For the as-synthesized material, Li is located in comparable amounts within the sodium and the transition metal oxide (TMO) layers. Desodiation leads to a redistribution of Li ions within the crystal lattice. During charging, Li ions from the Na layer first migrate to the TMO layer before reversing their course at low Na contents. There is little change in the lattice parameters during charging/discharging, indicating stabilization of the P2 structure. This leads to a solid-solution type storage mechanism (sloping voltage profile) and hence excellent cycle life with a capacity of 110 mAh g^-1 after 100 cycles. In contrast, the Li-free compositions Na_0.67Mn_0.6Ni_0.4O₂ and Na_0.67Mn_0.8Ni_0.2O₂ show phase transitions and a stair-case voltage profile. The capacity is found to originate from mainly Ni³⁺/Ni⁴⁺ and O^2-/O^2-δ redox processes by DFT, although a small contribution from Mn⁴⁺/Mn⁵⁺ to the capacity cannot be excluded.     

Behavior of sulfate in preparation of single light rare earth carbonate by Mg(HCO_3)_2 precipitation method

The precipitation of the water-leaching solution of Baotou mixed rare earth(RE) concentrate roasted with sulfuric acid using ammonium bicarbonate for producing RE carbonate produces a mass of ammonia-nitrogen wastewater because of the relatively low solubility of rare earth sulfate.To solve the serious problem of ammonia-nitrogen pollution,new precipitators need to be developed urgently so as to meet the requirements of environmental protection and impurities content of the product(SO_4~(2-)1.8 wt% in RE carbonates products).In this paper,we studied the effects of feeding modes on the behavior of SO_4~(2-) during the preparation of light RE carbonate(RE=La,Ce,Pr,Nd) from their sulfate solutions using Mg(HCO_3)_2 as a precipitant.The results indicate that the contents of SO_4~(2+) in the La and Ce precipitates using positive feeding mode exceed 16 wt% because of the formation of La2(CO_3)_(2.15)(-SO_4)_(0.85)·4 H_2 O and Ce2(CO_3)_(2.15)(SO_4)_(0.85)·3 H_2 O,while those of the Pr and Nd precipitates are 4 wt%-5 wt%since they exist in the form of n-carbonate.The precipitates prepared using synchronous feeding mode are all RE carbonate with only 4 wt%-5 wt% of SO_4~(2-) enclosed in the precipitation.The content of SO_4~(2-) in the RE carbonate obtained using reverse feeding mode is the lowest.Among them,the content of SO_4~(2-) in La precipitate is only 1.40 wt%.Both synchronous and reverse feeding modes can effectively reduce the content of SO_4~(2-)in RE carbonate,which provides theoretical guidance for the preparation of qualified light RE carbonate products by Mg(HCO_3)_2 precipitation method.     

Harvesting Air and Light Energy via “All-in-One” Polymer Cathodes for High-Capacity,Self-Chargeable,and Multimode-Switching Zinc Batteries

Aqueous rechargeable Zinc (Zn)–polymer batteries are promising alternatives to prevalent Li-ion cells in terms of cost, safety, and rate capability but they suffer from limited specific capacity in addition to poor environmental adaptability. Herein, air and light are successfully utilized from external environments in single near-neutral two-electrode Zn batteries to enable remarkably improved electrochemical performance, fast self-charging, and switchable multimode-operation from Zn–polymer to Zn–air cells. This system is enabled by a well-designed polyaniline-nanorod-array based “all-in-one” cathode combining reversible redox capability, oxygen reduction activity, and photothermal-responsiveness. The initiative design allows perfect integration of multiple energy harvesting from ambient “air” and light, energy conversion, and storage in one single cathode. Thus, it can act as an efficient light-assisted electrically-rechargeable Zn–polymer cell featuring the highest specific capacity of 430.0 mAh g⁻¹ among all existing polymer cathodes. Without external power sources, it can be self-charged to deliver a high discharging capacity of 363.1 mAh g⁻¹ by concurrently harvesting chemical energy from air and light energy for only 20 min. It can also switch to a light-responsive Zn–air battery mode to surmount the output capacity limit of Zn–polymer battery mode for continued electricity supply.     

Highly disordered ionic distribution in α-dicalcium silicate for structure relaxation

Dicalcium silicate, which is found in steelmaking slag for dephosphorization, exists as the hexagonal α phase at high temperatures. The α-dicalcium silicate forms a solid solution with tricalcium phosphate in the entire composition range, although the reason for high solubility of phosphorus remains unclear in view of the crystal structure. It has previously been reported that the crystal structure of α-dicalcium silicate consists of a symmetric arrangement of Ca²⁺ ions and SiO₄⁴⁻ tetrahedra, although other polymorphs exhibit asymmetric arrangements. However, because the occupation probability of each atomic site in the α polymorph is not limited to unity, it has not been qualified how these ions are exactly arranged. In this study, the ionic distribution in the α polymorph of dicalcium silicate was evaluated by first-principles calculation based on density functional theory (DFT), as well as by molecular dynamics (MD) simulation with a polarizable ion model optimized by DFT calculation. The results indicated that the completely symmetric ionic arrangement, as reported for the α phase, is the most unstable. Electronic-state calculation and MD simulation indicated that a highly disordered ionic arrangement spontaneously forms in the α-phase crystal for structure relaxation when held at high temperatures, or when phosphorus is incorporated.     

Simulation studies on a rotating ring disk electrode: Effects of ionic migration with kinetic complication-disk results

In continuation to my previous work (Guha S. AIChE J. 2013;59(4):1390-1399), in this work, effects of ionic migration are evaluated for disk region of a rotating ring disk electrode system by numerically solving complex differential equations, developed for mass transfer along with kinetic complication in presence of ionic migration under limiting current condition. The system for simulation is 0.01 M Fe₂(SO₄)₃ solution with H₂SO₄ as supporting electrolyte. Simulation cases are presence and absence of ionic migration with kinetic complication (oxidation of Fe²⁺ to Fe³⁺ under O₂ pressure). Results show that concentration boundary layer thickness of reactant Fe³⁺ reduces appreciably and steady-state disk current reduces substantially in presence of migration. Simulated steady-state disk current in absence of migration case agrees well with published data. Results indicate higher Fe²⁺ concentration in presence of migration and thereby higher rate of oxidation of Fe²⁺ to Fe³⁺ at all rate constant values.