Electrolyte Dependence of Li+ Transport Mechanisms in Small Molecule Solvents from Classical Molecular Dynamics by Crabb, Emily, Aggarwal, Abhishek, Stephens, Ryan, Shao-Horn, Yang, Leverick, Graham, Grossman, Jeffrey C.

“…Thus, a weaker interaction energy can enhance tLi through a solvent-exchange mechanism, ultimately improving Li-ion battery performance. Finally, metadynamics simulations show that in electrolytes where a solvent-exchange mechanism is preferable, the energy barrier to changing the coordination environment of Li+ is much lower than in electrolytes where a vehicular mechanism dominates.…”
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Quantifying concentration distributions in redox flow batteries with neutron radiography by Jacquemond, Rémy Richard, van der Heijden, Maxime, Boz, Emre Burak, Carreón Ruiz, Eric Ricardo, Greco, Katharine Virginia, Kowalski, Jeffrey Adam, Muñoz Perales, Vanesa, Brushett, Fikile Richard, Nijmeijer, Kitty, Boillat, Pierre, Forner-Cuenca, Antoni

“…To resolve the concentration profiles across the electrodes, we employ an in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization experiments under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. …”
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Medial Skeletal Diagram: A Generalized Medial Axis Approach for Compact 3D Shape Representation by Guo, Minghao, Wang, Bohan, Matusik, Wojciech

“…We validate our approach on a comprehensive benchmark of 100 shapes, demonstrating the sparsity of the discrete elements and superior reconstruction accuracy across a variety of cases. Finally, we exemplify the versatility of our representation in downstream applications such as shape generation, mesh decomposition, shape optimization, mesh alignment, mesh compression, and user-interactive design.…”
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Computer-aided multi-objective optimization in small molecule discovery by Fromer, Jenna C, Coley, Connor W

“…We show how pool-based molecular discovery is a relatively direct extension of multi-objective Bayesian optimization and how the plethora of different generative models extend from single-objective to multi-objective optimization in similar ways using non-dominated sorting in the reward function (reinforcement learning) or to select molecules for retraining (distribution learning) or propagation (genetic algorithms). Finally, we discuss some remaining challenges and opportunities in the field, emphasizing the opportunity to adopt Bayesian optimization techniques into multi-objective de novo design.…”
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Synthesis and design of dual-wideband bandpass filters with internally-coupled microstrip lines by Zhang, Runqi, Zhu, Lei

“…Next, a 3rd order BPF is partially coupled to have an explicit expression of the generated TZs. Finally, a 2nd-, 3rd-order and a cascaded case are synthesized and designed. …”
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A discrete artificial bee colony algorithm for the no-idle permutation flowshop scheduling problem with the total tardiness criterion by Tasgetiren, M. Fatih., Pan, Quan-Ke., Suganthan, P. N., Oner, Adalet.

“…Secondly, some novel methods of calculating the total tardiness from makespan are introduced for the no-idle permutation flowshop scheduling problem. Finally, the main contribution of the paper is due to the fact that a novel speed-up method for the insertion neighborhood is developed for the total tardiness criterion. …”
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Glycans function as a Golgi export signal to promote the constitutive exocytic trafficking by Sun, Xiuping, Tie, Hieng Chiong, Chen, Bing, Lu, Lei

“…By sequentially introducing O-glycosylation sites to ST6GAL1, we demonstrated that O-glycan’s effect on Golgi export is probably additive. Finally, the finding that N-glycosylated GFP substantially reduces the Golgi residence time of a Tac chimera suggests that N-glycans might have a similar effect. …”
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Carbon allotrope-based optical fibers for environmental and biological sensing : a review by Yap, Stephanie Hui Kit, Chan, Kok Ken, Tjin, Swee Chuan, Yong, Ken-Tye

“…Numerous applications that have benefitted from carbon allotrope-based optical fiber sensors such as temperature, strain, volatile organic compounds and biosensing applications are reviewed and summarized. Finally, a concluding section highlighting the technological deficiencies, challenges, and suggestions to overcome them is presented.…”
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Unexpected monoatomic catalytic-host synergetic OER/ORR by graphitic carbon nitride : density functional theory by Wu, Yong, Li, Can, Liu, Wei, Li, Huanhuan, Gong, Yinyan, Niu, Lengyuan, Liu, Xinjuan, Sun, Changqing, Xu, Shiqing

“…The contributions of M1 and host atoms towards the reduction of the OER/ORR overpotentials of Fe1, Co1, Ni1, Cu1 and Zn1/g-C3N4, bifunctional electrocatalysts with the OER/ORR overpotentials of 0.50–0.70 V were investigated. Finally, new M1/g-C3N4 catalysts with high OER/ORR performances could be estimated based on the d-band centre of the M1 atoms in the future.…”
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Thin 3-D bandpass frequency-selective structure based on folded substrate for conformal radome applications by Omar, Ahmed Abdelmottaleb, Shen, Zhongxiang

“…The radiation characteristics of the entire antenna-radome system are finally investigated and its good filtering feature is demonstrated. …”
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Simulations of melting in fluid-filled packed media due to forced convection with higher temperature by Soon, Genevieve, Zhang, Hui, Yang, Chun, Law, Adrian Wing-Keung

“…The comparison is found to be satisfactory despite the use of a coarse mesh, and the computation run is stable despite the varying mesh-particle size ratio. Finally, the effects of spring constant and restitution coefficient in the particle collision model are further investigated for the case of a non-floating packed bed under forced convection. …”
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Line inductance stability operation domain assessment for weak grids with multiple constant power loads by Wang, Rui, Sun, Qiuye, Ma, Dazhong, Qin, Dehao, Gui, Yonghao, Wang, Peng

“…Meanwhile, the line inductance stability domain is directly obtained through these intermediate matrices, and guardian map theory. Finally, the simulation, and experiment results illustrate that the proposed approach has less conservatism, and high efficiency.…”
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Image-based microstructure classification of mortar and paste using convolutional neural networks and transfer learning by Qian, Hanjie, Li, Ye, Yang, Jianfei, Xie, Lihua, Tan, Kang Hai

“…The model accuracy increases with an increasing number of free convolutional layers, although the training time becomes longer. Finally, the critical features that greatly influence the classification were identified via visualization of the CNN model. …”
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Numerical simulation of thermal processes in laser cladding of Al-50Si alloy on Al7075 surface by Kong, Meng

“…The changing process of the temperature field during the entire laser processing process and the influence of the laser power on the maximum temperature were analyzed. Finally, the comparison between the simulation result and experimental result was carried out to verify the simulation.…”
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Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review by Ma, Yunqiao, Chew, Jia Wei

“…Additionally, the unique characteristics of representative foulants revealed by MD are summarized. Finally, future perspectives are proposed to enhance the value of MD as a tool for understanding and predicting membrane fouling.…”
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Multi-atom cluster catalysts for efficient electrocatalysis by Sun, Libo, Reddu, Vikas, Wang, Xin

“…This is followed by the discussion of their application in key electrochemical reactions such as water splitting, oxygen reduction, and carbon dioxide/monoxide reduction, as well as the real-time techniques for their mechanistic study. Finally, the future challenges and opportunities concerning the improvement of multi-atom cluster catalysts are outlined, which are essential to make such electrocatalysts viable for electrochemical energy conversion.…”
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Protein engineering using asparaginyl peptide ligases by Wang, Zhen

“…This expanded substrate scope is explored to engineer multi-functional proteins, including bi-specific protein engagers capable of mediating the killing of cancer cells by Car-NK cells. Finally, I report the design of an auto-processing mechanism of a C-terminal Cys-Asn dipeptide for traceless protein ligation by combining PAL ligation with native chemical ligation or subtiligation. …”
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Novel memory motor drive with integrated winding concept for traction applications by Yan, Yuming, Shen, Fawen, Wang, Shuai, Cheong, Benjamin, Gajanayake, Chandana Jayampathi, Gupta, Amit Kumar, Cai, Shun, Yuan, Xin, Chen, Jiahao, Xie, Shuangchun, Lee, Christopher Ho Tin

“…In addition, fault tolerant capability can be significantly improved by eliminating mutual coupling between two winding sets. Finally, a prototype is fabricated, and the experimental measurements are carried out to verify the presented concepts.…”
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Carbon sequestration and utilization in cement-based materials and potential impacts on durability of structural concrete by Meng, Dan, Unluer, Cise, Yang, En-Hua, Qian, Shunzhi

“…The average CO2 uptake capacities ​​of PC-based materials and industrial wastes reported in previous studies are relatively low (14.4% and 10.6%, respectively), suggesting that there is still room for optimizing the carbonation process to further improve the reaction efficiency. Finally, the role of large-scale curing facilities utilizing industrial exhaust gas, such as autoclave systems or flow-through CO2 curing systems, in enabling the widespread implementation of CO2 sequestration in concrete products is discussed. …”
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Double-microcrack coupling stretchable neural electrode for electrophysiological communication by Yang, Dan, Tian, Gongwei, Liang, Cuiyuan, Yang, Zixu, Zhao, Qinyi, Chen, Jianhui, Ma, Cong, Jiang, Ying, An, Na, Liu, Yan, Qi, Dianpeng

“…Furthermore, it is found that the adhesion strength between metal electrode and substrate is critical to the stretchability and stability of electrodes, so polydimethylsiloxane0.9-isophorone diisocyanate elastomer (PDMS0.9-IPDI), whose adhesion to gold electrode is 4.5 times higher than that of the commercial polydimethylsiloxane (PDMS), is synthesized. Finally, the electrophysiological communication between different organisms by electrodes is successfully demonstrated.…”
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