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A large-scale screening of metal-organic frameworks for iodine capture combining molecular simulation and machine learning

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Frontiers of Environmental Science & Engineering 2023年第12期17卷 71-84页

作者： Min Cheng Zhiyuan Zhang Shihui Wang Kexin Bi Kong-qiu Hu Zhongde Dai Yiyang Dai Chong Liu Li Zhou Xu Ji Wei-qun Shi School of Chemical Engineering Sichuan UniversityChengdu 610065China Laboratory of Nuclear energy Chemistry Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China College of Architecture and Environment Sichuan UniversityChengdu 610065China School of Carbon Neutrality future Technology Sichuan UniversityChengdu 610065China Department of Bioprocess Engineering Institute of BiotechnologyTechnische Universität BerlinBerlin 10623Germany

We performed large-scale molecular simulation to screen and identify metal-organic framework materials for gaseous iodine capture,as part of our ongoing effort in addressing management and handling issues of various radionuclides in the grand scheme of spent nuclear fuel *** from the computation-ready experimental(CoRE)metal-organic frameworks(MOFs)database,grand canonical Monte Carlo simulation was employed to predict the iodine uptake values of the MOFs.A ranking list of MOFs based on their iodine uptake capabilities was generated,with the Top 10 candidates identified and their respective adsorption sites ***,machine learning was used to establish structure-property relationships to correlate MOFs’various structural and chemical features with their corresponding performances in iodine capture,yielding interpretable common features and design rules for viable MOF *** research strategy and framework of the present study could aid the development of high-performing MOF adsorbents for capture and recovery of radioactive iodine,and moreover,other volatile environmentally hazardous species.

关键词： Iodine capture Metal-organic framework Large-scale screening Molecular simulation Machine learning

Mn-based cathode materials for rechargeable batteries

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Science China Chemistry 2024年第1期67卷 87-105页

作者： Xu Zhang Shiqi Liu Boya Wang Guoqing Wang Haozhe Du Xuanyu Wang Haidong Zhang Shu Zhao Lin Wang Haijun Yu Institute of Advanced Battery Materials and Devices Faculty of Materials and ManufacturingBeijing University of TechnologyBeijing 100124China Key Laboratory of Advanced Functional Materials Ministry of EducationBeijing University of TechnologyBeijing 100124China Create energy&Benefit future Co.Ltd. Beijing 100176China

The rapid expansion of renewable energies asks for great progress of energy-storage technologies for sustainable energy supplies,which raises the compelling demand of high-performance rechargeable *** satisfy the huge demand from the coming energy-storage market,the resource and cost-effectiveness of rechargeable batteries become more and more ***(Mn)as a key transition element with advantages including high abundance,low cost,and low toxicity derives various kinds(spinels,layered oxides,polyanions,Prussian blue analogs,etc.)of high-performance Mn-based electrode materials,especially cathodes,for rechargeable batteries ranging from Li-ion batteries,Na-ion batteries,aqueous batteries,to multivalent metal-ion *** is anticipated that Mn-based materials with Mn as the major transition-metal element will constitute a flourishing family of Mn-based rechargeable batteries(Mn RBs)for large-scale and differentiated energy-storage *** the other hand,several critical issues including Jahn-Teller effect,Mn dissolution,and O release greatly hinder the pace of Mn RBs,which require extensive material optimizations and battery/system *** review aims to provide an investigation about Mn-based materials and batteries for the coming energy-storage demands,with compelling issues and challenges that must be overcome.

关键词： manganese cathode materials Mn-based rechargeable batteries energy storage

Atmospheric stable and fexible Sn-based perovskite solar cells via a bioinspired antioxidative crystal template

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Journal of energy Chemistry 2022年第3期31卷 612-618,I0016页

作者： Rui Guo Li Rao Qianjin Liu Hongyu Wang Chenxiang Gong Baojin Fan Zhi Xing Xiangchuan Meng Xiaotian Hu School of Materials Science and Engineering Nanchang University999 Xuefu AvenueNanchang 330031JiangxiChina School of future Technology Nanchang University999 Xuefu AvenueNanchang 330031JiangxiChina Institute of Polymers and energy Chemistry Nanchang University999 Xuefu AvenueNanchang 330031JiangxiChina

Sn-based perovskite solar cells(PSCs)demonstrate a potential development in eco-friendly devices due to their ***,poor stability and crystalline quality are still the challenges for achieving high-performance and long-term operating *** this work,inspired by biological protein,nickelporphyrin(Ni-P)with electron cloud on conjugate ring is applied into Sn-based perovskite to prevent perovskite from being *** synergistic effect of water and oxygen is broken in grain boundaries and surface so that the stability of PSCs can be improved obviously,despite there is hardly any barrier for water to ***,the electron-rich molecules can passivate the defects of perovskite such as iodine ***,the ester group in Ni-P molecule can bind with SnI;to form complex and then restrain *** with the template effect of 2D molecular,the crystallization of perovskite films is ***,the Sn-based PSCs with Ni-P achieve a stabilized power conversion efficiency(PCE)of 7.79%with negligible hysteresis in fexible devices,***,the PSCs can maintain 80%of the pristine PCE after 300 h under air environment.

关键词： Lead-free Solar cell Flexible devices Molecular bionics Crystallization control

Advanced transparent composite membranes for efficient ultraviolet protection and thermal regulation

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Science Bulletin 2024年第18期69卷 2799-2801页

作者： Yangzhe Hou Xiao Su Jun Ma UniSA STEM and future Industries Institute University of South AustraliaMawson Lakes SA5095Australia

Throughout human history,our fundamental reliance on the sun has been evident in various activities,including farming,herding,fishing and *** designs have been profoundly influenced by the necessity to maximize sunlight intake,which is exemplified by the traditional Chinese architectural principle of“facing south with the back to the north”.This orientation promotes solar gain during cold months,enhancing the thermal efficiency of ***,the introduction of glass in the building construction has marked a significant advancement,which has enabled the effective utilization of natural light while providing protection from certain weather conditions such as wind and *** science and technology progress,solar energy is increasingly recognised as a plentiful and environmentally friendly source of energy,both renewable and devoid of pollution[1].

关键词： transparent ultraviolet architectural

Solid polymer electrolyte-based high areal capacity all-solid-state batteries enabled with ceramic interlayers

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Nano Research 2024年第10期17卷 8803-8808页

作者： Chenji Hu Daiqian Chen Yage Huang Guoyong Xue Xi Liu Jingshu Wang Jun Ma Bowen Chen Qi Chen Linsen Li Yanbin Shen Liwei Chen School of Chemistry and Chemical Engineering in-situ Center for Physical SciencesShanghai Electrochemical Energy Device Research Center(SEED)and Frontiers Science Center for Transformative MoleculesShanghai Jiao Tong UniversityShanghai 200240China i-Lab CAS Center for Excellence in NanoscienceSuzhou Institute of Nano-Tech and Nano-Bionics(SINANO)Chinese Academy of SciencesSuzhou 215123China IDONANO Co Ltd Shanghai 201614China future Battery Research Center Global Institute of Future TechnologyShanghai Jiao Tong UniversityShanghai 200240China

Solid polymer electrolytes(SPEs)based all-solid-state batteries(ASSBs)have attracted extensive attention as a promising candidate for next-generation energy storage *** ASSBs require high fabrication pressure to achieve high areal capacity,under which,however,SPEs struggle and risk damage or failure due to their low mechanical *** is also a lack of study on complex stress and strain SPEs experience during ASSB cell assembly ***,ceramic solid electrolytes are selected as interlayers to address the stress-strain conditions during *** a result,high areal capacity ASSBs with a LiCoO2 loading of 12 mg·cm^(-2) were assembled with SPE-based composite *** 200 cycles were carried out for these cells at a current density of 1 mA·cm^(-2) under room *** capacity decay of the battery at 200 cycles is observed to be as low as 0.06% per *** work identifies a critical issue for application of SPEs in ASSBs and provides a potential strategy for the design of SPE-based ASSBs with high specific energy and long cycle life.

关键词： all-solid-state batteries ceramic interlayer solid polymer electrolyte high areal capacity

Collider search of light dark matter model with dark sector decay

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Chinese Physics C 2022年第6期46卷 36-45页

作者： Yu Cheng Wei Liao Qi-ShuYan School of Physics East China University of Science and TechnologyShanghai 200237China Tsung-Dao Lee Institute and School of Physics and AstronomyShanghai Jiao-Tong UniversityShanghai 200240China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Center for future High energy Physics Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China

We explore the possibility that the dark matter relic density is not produced by a thermal mechanism directly,but by the decay of other heavier dark-sector particles which themselves can be produced by the thermal freeze-out *** a concrete model with light dark matter from dark sector decay,we study the collider signature of the dark sector particles associated with Higgs production *** find that future lepton colliders could be a better place to probe the signature of this kind of light dark matter model than hadron colliders such as ***,we find that a Higgs factory with center-of-mass energy 250 GeV has a better potential to resolve the signature of this kind of light dark matter model than a Higgs factory with center-of-mass energy 350 GeV.

关键词： collider light dark matter dark sector signatures

Low-energy adsorptive separation by zeolites

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National Science Review 2022年第9期9卷 120-134页

作者： Ruobing Bai Xiaowei Song Wenfu Yan Jihong Yu State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University International Center of future Science Jilin University

Separation of mixture is always necessarily required in modern industry, especially in fine chemical,petrochemical, coal chemical and pharmaceutical industries. The challenge of the separation process is usually associated with small molecules with very similar physical and chemical properties. Among the separation techniques, the commonly used high-pressure cryogenic distillation process with combination of high pressure and very low temperature is heavily energy-consuming, which accounts for the major production costs as well as 10–15% of the world’s energy consumption. To this end, the adsorptive separation process based on zeolite sorbents is a promising lower-energy alternative and the performance is directly determined by the zeolite sorbents. In this review, we surveyed the separation mechanisms based on the steric, equilibrium, kinetic and ‘trapdoor’ effect, and summarized the recent advances in adsorptive separation via zeolites including CO2, light olefins, C8aromatics and hydrogen isotopes. Furthermore, we provided the perspectives on the rational design of zeolite sorbents for the absolute separation of mixtures.

关键词： zeolites adsorptive separation olefin/paraffin separation CO2 separation hydrogen isotope separation

Unraveling the Effect of Solvent Additive and Fullerene Component on Morphological Control in Organic Solar Cells

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Chinese Journal of Polymer Science 2022年第12期40卷 1604-1612,I0008页

作者： Lei Zhu Quan-Zeng Zhang Hong Ding Ming Zhang Xiao-Nan Xue Wen-Kai Zhong Zi-Chun Zhou Jin-Qiu Xu Wei Feng Ye-Cheng Zou Yong-Ming Zhang Feng Liu Frontiers Science Center for Transformative Molecules In-situ Center for Physical Scienceand Center of Hydrogen ScienceSchool of Chemistry and Chemical EngineeringShanghai Jiao Tong UniversityShanghai 200240China State Key Laboratory of Fluorinated Functional Membrane Materials and Dongyue future Hydrogen energy Materials Company Zibo 256401China

The manipulation of the morphology of the active layers is crucial for improving the performance of organic photovoltaic(OPV)devices. In particular, the development of non-fullerene acceptors(NFAs) has led to a large number of new materials with more complex interactions. Therefore, the investigation on the morphology control mechanism is the key aspect in providing guidance for material design and device optimization. In this study, the film morphology optimization using 1,8-diiodooctane(DIO) additive and a ternary fullerene acceptor strategy have been carried out based on the PCE10:ITIC blends. It is seen that suitable amount of DIO helps to increase the crystallization of the blended thin film. However, excessive DIO elevates the crystallization-induced phase separation and the domain size can exceed the exciton diffusion length, leading to efficiency drop. The addition of fullerene acceptor can improve the carrier transport of the blends, and its presence could retard the excessive phase separation induced by DIO additive. Under the joint optimization of the solvent additive and PCBM acceptor,the film morphology achieves a balance between crystallization and phase separation scales, the exciton diffusion and carrier transport are also optimized, and the short-circuit current(JSC) and fill factor(FF) of the device can be improved significantly.

关键词： Organic solar cells Morphology Solvent additive Crystallization-induced phase separation

Shifts in the BCFW method for QED

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Chinese Physics C 2022年第9期46卷 142-158页

作者： Ke Li Yuxin Liu Qi-Shu Yan Xiaoran Zhao School of Physics Sciences University of Chinese Academy of SciencesBeijing 100049China Center for future high energy physics Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China Dipartimento di Matematica e Fisica Universitàdi Roma Tre and INFNsezione di Roma TreVia della Vasca Navale 84Rome I-00146Italy

We study the application of BCFW recursion relations to the QED process 0→e^(-)e^(+)nγ.Based on 6-point amplitudes(both MHVA and NMHVA)computed from Feynman diagrams in the Berends-Giele gauge,we conduct a comprehensive study on different ***,we propose a new shift(LLYZ shift),which can lead to the full amplitudes of these processes and have several realistic computational *** compare the number of terms and independent amplitudes of this novel shift with those of a few typical shifts.

关键词： QED BCFW method helicity amplitudes