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Unraveling the impacts of intermolecular interaction on morphology evolution for highly efficient organic solar cells and modules

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Science China Chemistry 2025年第1期68卷 264-272页

作者： Xueqing Ma Yingying Cheng Yuqiang Liu Xinming Zheng Guangliu Ran Hongxiang Li Xinyue Cui Andong Zhang Wenkai Zhang Pei Cheng Wenchao Huang Zhishan Bo Beijing key laboratory of Energy Conversion and Storage Materials College of Chemistry Beijing Normal University College of Textiles and Clothing State Key Laboratory of Bio-fibers and Eco-textiles Qingdao University key state laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and EngineeringWuhan University of Technology Department of Physics and applied optics Beijing Area Major laboratory Center for Advanced Quantum Studies Beijing Normal University state key laboratory of Polymer Materials Engineering College of Polymer Science and Engineering Sichuan University

Understanding the effect of intermolecular interaction on the growth dynamic of active layers is critical for advancing organic solar cells(OSCs). However, the diverse structure of donors and acceptors makes the research challenging. Additives with customizable structures and properties could simplify this complexity. Herein, we meticulously tailor two additives of 3,4-ethylenedioxythiophene(EDOT) and 2,5-dibromo-3,4-ethylenedioxythiophene(DBEDOT), possessing distinct intermolecular interaction features to elaborate the inherent relationship. It is found that varied interaction strengths can alter film formation processes. The enhanced intermolecular interaction between the DBEDOT and non-fullerene acceptor BTP-e C9-4F results in pre-aggregation and longer crystallization duration of BTP-e C9-4F, facilitating the formation of films with compact molecular packing and decent phase separation. Thus, exciton dissociation and charge transport become more efficient. Finally, devices processed with DBEDOT exhibit a remarkable power conversion efficiency of 19.35% in small-area OSCs and 14.11% in bladecoated 5 cm × 5 cm organic solar mini-modules. Especially, OSCs can maintain 80% of their initial efficiency after continuous annealing at 85 °C for over 2,100 h.

关键词： organic solar cell non-fullerene acceptor film growth molecular packing intermolecular interaction

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Experimental Study on Geometry Characteristics of Turbulent Premixed Flames for Natural Gas/Air Mixtures

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Journal of Thermal Science 2025年第1期34卷 268-282页

作者： ZHENG Weilin WANG Qijiao XIAO Huahua CHEN Xiaoxiao XIE Fan ZENG Wen Liaoning key lab of Advanced Test Technology for Aerospace Propulsion System Shenyang Aerospace University state key laboratory of Fire Science University of science and Technology of China AVIC Shenyang Aircraft Design and Research Institute

In this study,focusing on the geometry characteristics of spherical expanding flame,the turbulent premixed flames of natural gas/air mixtures were investigated in a fan-stirred turbulent *** effects of initial temperature（T=300-400 K）,initial pressure（P=0.1-0.3 MPa）,turbulence intensity（u'=1.0-2.7 m/s）,oxygen volumetric percentage(φ（O2）=15%-21%) and carbon dioxide volumetric percentage(φ（CO2）=0-20%)were delved *** flame profile under the Cartesian coordinate system was derived from the schlieren images taken by the high-speed ***,from both macroscopic and microscopic perspectives,the influence of experimental conditions on the flame geometry characteristics was explored through flame front extraction,wavelet decomposition and network *** results demonstrate that for significant flame wrinkling,changes in species concentrations and turbulence intensity have more pronounced effects on the flame wrinkling *** wrinkling of the flame front maintains a certain degree of similarity,as evidenced by the locally concentrated distribution of the angles of the maximum fluctuation *** disturbance energy under large-scale（D6-D8） disturbances exhibits relatively high values with a similar trend,exerting a significant impact on the geometry characteristics of the flame *** peaks of correlation degree are scattered either with the decomposition scale or the development of flame radius,indicating no linear correlation between different detail ***,the probability distribution of node degrees in key wrinkled regions exhibits different trends with that of large-scale wrinkling and disturbance energy,especially with changes in initial *** occurs because the number of key wrinkles varies based on the perturbation's strength or the region's ***,an increase in the fluctuation frequency of the flame's local radius may not necessarily lead to an increase in the number of key folded regions.

关键词： fan-stirred turbulent combustor geometry characteristics large-scale wrinkling network topology wavelet decomposition

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Formation and evolution of supercritical geofluid

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Science China Earth Sciences 2025年第1期68卷 39-51页

作者： Huaiwei NI Yilin XIAO Xiaolin XIONG Xiandong LIU Chunxiao GAO Yi-Xiang CHEN Yunguo LI Wan-Cai LI Xuan GUO Yang-Yang WANG Dong-Bo TAN Li ZHANG state key laboratory of Lithospheric and Environmental Coevolution University of Science and Technology of China Deep Space Exploration laboratory/School of Earth and Space Sciences University of Science and Technology of China Guangzhou Institute of Geochemistry Chinese Academy of Sciences School of Earth Sciences and Engineering Nanjing University state key lab of Superhard Materials Jilin University

In this work, we provide a comprehensive review on the formation, evolution, properties, and effects of supercritical geofluid. In Earth's interior, enhanced miscibility between H2O and silicate by the addition of special components or by the increase of pressure and temperature gives rise to supercritical geofluid with a significant amount of both H2O and silicate *** formation of supercritical geofluid in magmatic-hydrothermal systems, typified by pegmatite system, is governed by meltfluid critical curve. The formation of supercritical geofluid in metamorphic systems, typified by subducted slab, is governed by the second critical end point. Experimental results suggest that the presence of boron and fluorine in pegmatite system makes it possible to form supercritical geofluid at crustal depths, but the release of supercritical geofluid from subducted slab is withheld until almost 100 km depth. A major presence of both H2O and depolymerized structural units（monomers, dimers, etc.） endows supercritical geofluid with unique physical properties including low density, low elastic moduli, low viscosity, high diffusivity,and high electrical conductivity. Supercritical geofluid can effectively mobilize a variety of elements even including high field strength elements and heavy rare earth elements. The chemical signatures of supercritical geofluid can be inherited by metasomatized mantle and mantle-derived melts, and this could give an explanation of the oxidation of arc magmas. Phase separation of supercritical geofluid through the mechanism of spinodal decomposition leads to formation of a melt network. Multiphase fluid inclusions recovered from subduction zone rocks and pegmatites are possible relics of supercritical geofluid. Supercritical geofluid can cause electrical anomaly and low seismic velocity near the top of subducted slab, and can be linked with intermediate-focus earthquakes. Supercritical geofluid may have played a crucial role in the formation of pe

关键词： Supercritical geofluid Miscibility Subduction zone Pegmatite

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Resolving the developmental mechanisms of cardiac microthrombosis of SARS-CoV-2 based on single-cell transcriptome analysis

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Science China Life Sciences 2025年第1期68卷 103-115页

作者： Xizi Luo Nan Zhang Yuntao Liu Beibei Du Xuan Wang Tianxu Zhao Bingqiang Liu Shishun Zhao Jiazhang Qiu Guoqing Wang state key laboratory for Diagnosis and Treatment of Severe Zoonotic Infectious Diseases Key Laboratory for Zoonosis Research of the Ministry of EducationCollege of Basic MedicineJilin University state key laboratory for Diagnosis and Treatment of Severe Zoonotic Infectious Diseases Key Laboratory for Zoonosis Research of the Ministry of EducationCollege of Veterinary MedicineJilin University College of Mathematics Jilin University Bioinformatic lab School of MathematicsShandong University Department of Cardiology China-Japan Union HospitalJilin University

The coronavirus disease 2019（COVID-19） outbreak caused by the severe acute respiratory syndrome coronavirus-2（SARS-CoV-2） developed into a global health emergency. Systemic microthrombus caused by SARS-CoV-2 infection is a common complication in patients with COVID-19. Cardiac microthrombosis as a complication of SARS-CoV-2 infection is the primary cause of cardiac injury and death in patietns with severe COVID-19. In this study, we performed single-cell sequencing analysis of the right ventricular free wall tissue from healthy donors,patients who died during the hypercoagulable period of characteristic coagulation abnormality（CAC）, and patients who died during the fibrinolytic period of CAC. We collected 61,187 cells enriched in 24 immune cell subsets and 13 cardiac-resident cell subsets. We found that in the course of SARS-CoV-2 infected heart microthrombus, MYO1EhighRASGEF1Bhighmonocyte-derived macrophages promoted hyperactivation of the immune system and initiated the extrinsic coagulation pathway by activating chemokines CCL3, CCL5. This series of events is the main cause of cardiac microthrombi following SARS-CoV-2 infection. In a SARS-CoV-2 infected heart microthrombus, excessive immune activation is accompanied by an increase in cellular iron content, which in turn promotes oxidative stress and intensifies intercellular competition. This induces cells to alter their metabolic environment, resulting in increased sugar uptake via the glycosaminoglycan synthesis pathway. In addition, high levels of reactive oxygen species generated by elevated iron levels promote increased endogenous malondialdehyde synthesis in a subpopulation of cardiac endothelial cells. This exacerbates endothelial cell dysfunction and exacerbates the coagulopathy process.

关键词： SARS-CoV-2 cardiac microthrombosis immune hyperactivation cell competition

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Visualization of the protective role of estrogen against female liver fibrosis via an ER viscosity NIR fluorescent probe

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Science China Chemistry 2025年第1期68卷 360-368页

作者： Zheng Liu Changyu Zhang Zipeng Li Wanying Ma Jia Liu Xiang Xia Ning Xu Wen Sun Jianjun Du Jiangli Fan Xiaojun Peng state key laboratory of Fine Chemicals Dalian University of Technology Ningbo Institute of Dalian University of Technology

Endoplasmic reticulum(ER) viscosity has emerged as a new potential biomarker for hepatic fibrosis(HF). Herein, we report the first ER-targeting viscosity-responsive near-infrared(NIR) fluorescent probe HBT-PP for investigations of HF *** twisted intramolecular charge transfer(TICT) and the excited state intramolecular proton transfer(ESIPT) are combined to endow HBT-PP with the selective response towards viscosity(～62-fold) and a super large stokes shift(～320 nm). HBT-PP mainly targets organelle ER and is able to image the drug-or alcohol-induced viscosity elevation in living cells. Significantly,HBT-PP was successfully applied to visualize the gender difference in HF and the protective role of estrogen in restraining HF progression. Of note, after 10 min of stain with HBT-PP, HF lesions showed a stage-based response, indicating the potential of this probe in fast and early diagnosis of HF. These results clearly demonstrated the promising application of HBT-PP as a new tool for exploring ER viscosity-involved physiological and pathological processes.

关键词： NIR fluorescent probe ER viscosity hepatic fibrosis gender difference estrogen

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E-PRedictor: an approach for early prediction of pull request acceptance

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Science China(Information Sciences) 2025年

作者： Kexing CHEN Lingfeng BAO Xing HU Xin XIA Xiaohu YANG state key laboratory of Blockchain and Data Security Zhejiang University Software Engineering Application Technology lab

A pull request (PR) is an event in Git where a contributor asks project maintainers to review code he/she wants to merge into a project. The PR mechanism greatly improves the efficiency of distributed software development in the opensource community. Nevertheless, the massive number of PRs in an open-source software (OSS) project increases the workload of developers. To reduce the burden on developers, many previous studies have investigated factors that affect the chance of PRs getting accepted and built prediction models based on these factors. However, most prediction models are built on the data after PRs are submitted for a while (e.g., comments on PRs), making them not useful in practice. Because integrators still need to spend a large amount of effort on inspecting PRs. In this study, we propose an approach named E-PRedictor (earlier PR predictor) to predict whether a PR will be merged when it is created. E-PRedictor combines three dimensions of manual statistic features (i.e., contributor profile, specific pull request, and project profile) and deep semantic features generated by BERT models based on the description and code changes of PRs. To evaluate the performance of E-PRedictor, we collect475192 PRs from 49 popular open-source projects on GitHub. The experiment results show that our proposed approach can effectively predict whether a PR will be merged or not. E-PRedictor outperforms the baseline models (e.g., Random Forest and VDCNN) built on manual features significantly. In terms of F1@Merge, F1@Reject, and AUC (area under the receiver operating characteristic curve), the performance of E-PRedictor is 90.1%, 60.5%, and 85.4%, respectively.

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An internally linked dibenzihexaphyrin

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Science China Chemistry 2025年

作者： Zhaohui Zong Xiaotong Zhang Zhe Liu Guangliu Ran Wenkai Zhang Xiansheng Ke College of Chemistry Beijing Normal University School of Physics and Astronomy Applied Optics Beijing Area Major Laboratory Center for Advanced Quantum Studies Beijing Normal University key laboratory of Multiscale Spin Physics Ministry of Education Beijing Normal University

Hexaphyrins are one of the most studied expanded porphyrins that show intriguing electronic structure and coordination abilities in the past decades. However, core-modified hexaphyrins especially for benzene-replaced hexaphyrins are much less ***, we revisit the dibenzihexaphyrin system and demonstrate how to achieve the hexaphyrin-like organometallic nature of a benzene-replaced expanded porphyrin. For the “true” di-m-benzihexaphyrin 2, metal complex with anticipated CCNN coordination is not realized probably due to the steric hindrance. Further, we synthesized an internally linked dibenzihexaphyrin (3)with a direct carbon–carbon bond between two phenylenes. As prepared, 3 has a strained biphenyl unit and can effectively coordinate two Cu(III) ions with CCNN coordination. This sharp contrast underscores the critical importance of the formed preorganized corrole-like adj-CCNN cavities after linking two flanking phenylenes. 3 can also act as a bidentate ligand like traditional hexaphyrin, enabling the formation of an even more strained bis-Rh(I) complex. The electronic structures and photophysical properties of the free base and metal complexes are systematically studied by steady state absorption and fstransient absorptions (fs-TA) spectroscopies, as well as DFTcalculations. Notably, 3 can be regarded as a hexaphyrin-sized backto-back fused bis-dicarbacorrole, which stands as the smallest fused carbaporphyrinoid array prepared to date.

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Recent progress on photoactive nonprecious transition-metal complexes

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Science China Chemistry 2025年第1期68卷 46-95页

作者： Zhong-Liang Gong Hong-Jie Zhang Yan Cheng Jianxun Liu Yuhan Ai Yaqin Li Zhihui Feng Qiong Zhang Shaolong Gong Yong Chen Chang-Jiang Yao Yuan-Yuan Zhu Liang-Jin Xu Yu-Wu Zhong CAS key laboratory of Photochemistry Institute of Chemistry Chinese Academy of Sciences state key laboratory of Structural Cemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences School of Chemistry and Chemical Engineering Anhui Key Laboratory of Advanced Catalytic Materials and Reaction EngineeringHefei University of Technology state key laboratory of Explosion Science and Safety Protection School of Mechatronical Engineering Beijing Institute of Technology College of Chemistry and Molecular Sciences Hubei Key Lab on Organic and Polymeric Optoelectronic Materials Wuhan University School of Chemistry and Chemical Engineering Anhui University key laboratory of Photochemical Conversion and Optoelectronic Materials & CAS-HKU Joint laboratory on New Materials Technical Institute of Physics and Chemistry Chinese Academy of Sciences

Photoactive complexes of nonprecious transition metals, mainly including those in the first-row and partially the second-row of the Periodic table of elements, have received increasing attention in view of their low cost and long-term sustainability. They are recognized as promising alternatives to noble transition metal complex congeners that have been extensively studied in optoelectronic devices, artificial photosynthesis, photocatalysis, biodiagnostics, and therapeutics, etc. This review is devoted to a comprehensive summary on the classical and recent advances on photoactive nonprecious transition metal complexes, including photoactive Zr, V, Cr, Mo, and W complexes, Mn complexes and hybrids, Fe, Co, Ni, and Cu complexes, and Zn and Cd complexes and hybrids. A particular focus is given on the molecular design, modulation of photophysical and photochemical properties, and applications of the representative and lately-developed nonprecious metal complexes. In addition, a perspective on the future development in this field is provided at the end of this review.

关键词： photoactive metal complexes earth-abundant metals nonprecious metal complexes luminescence photochemistry

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Efficient and Stable Photoassisted Lithium‑Ion Battery Enabled by Photocathode with Synergistically Boosted Carriers Dynamics

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Nano-Micro Letters 2025年第3期17卷 440-454页

作者： Zelin Ma Shiyao Wang Zhuangzhuang Ma Juan Li Luomeng Zhao Zhihuan Li Shiyuan Wang Yazhou Shuang Jiulong Wang Fang Wang Weiwei Xia Jie Jian Yibo He Junjie Wang Pengfei Guo Hongqiang Wang state key laboratory of Solidification Processing Center for Nano Energy MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical University and Shaanxi Joint Laboratory of Graphene(NPU)Xi’an 710072People’s Republic of China state key laboratory of Solidification Processing School of Materials Science and Engineering DepartmentNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China state key laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China Research and Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518063People’s Republic of China key laboratory of applied Surface and Colloid Chemistry Shaanxi Key Laboratory for Advanced Energy DevicesShaanxi Engineering Lab for Advanced Energy TechnologySchool of Materials Science and EngineeringNational Ministry of EducationShaanxi Normal UniversityXi’an 710119People’s Republic of China

Efficient and stable photocathodes with versatility are of significance in photoassisted lithium-ion batteries(PLIBs),while there is always a request on fast carrier transport in electrochemical active *** work proposes a general approach of creating bulk heterojunction to boost the carrier mobility of photocathodes by simply laser assisted embedding of plasmonic *** employed in PLIBs,it was found effective for synchronously enhanced photocharge separation and transport in light charging ***,experimental photon spectroscopy,finite difference time domain method simulation and theoretical analyses demonstrate that the improved carrier dynamics are driven by the plasmonic-induced hot electron injection from metal to TiO_(2),as well as the enhanced conductivity in TiO2 matrix due to the formation of oxygen vacancies after Schottky *** from these merits,several benchmark values in performance of TiO2-based photocathode applied in PLIBs are set,including the capacity of 276 mAh g^(−1)at 0.2 A g^(−1)under illumination,photoconversion efficiency of 1.276%at 3 A g^(−1),less capacity and Columbic efficiency loss even through 200 *** results exemplify the potential of the bulk heterojunction strategy in developing highly efficient and stable photoassisted energy storage systems.

关键词： Photoassisted lithium-ion batteries Bulk heterojunction Carrier dynamics TiO2 nanofiber Plasmonic metal nanocrystals

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Deciphering fungal metabolon coupling tandem inverse-electrondemand Diels-Alder reaction and semipinacol rearrangement for the biosynthesis of spiro polycyclic alkaloids

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Science China Chemistry 2025年第1期68卷 288-296页

作者： Shuai Liu Wen-Qiang Xu Ying-Tong Di Man-Cheng Tang Ding-Kang Chen Ming-Ming Cao Yao-Wen Chang Hong-Yu Tang Chun-Mao Yuan Jun-Bo Yang Zhi-Li Zuo Han Guo Zi-Fei Xu Ying Zeng Yun-Dong Wu Xiao-Jiang Hao key laboratory of Phytochemistry and Natural Medicines (Chinese Academy of Sciences) Kunming Institute of Botany Chinese Academy of Sciences University of Chinese Academy of Sciences lab of Computational Chemistry and Drug Design State Key Laboratory of Chemical Oncogenomics Peking University Shenzhen Graduate School Shenzhen Bay laboratory state key laboratory of Microbial Metabolism School of Life Sciences & Biotechnology Shanghai Jiao Tong University state key laboratory of Functions and Applications of Medicinal Plants Guizhou Medical University Molecular Biology Experimental Center Germplasm Bank of Wild Species in Southwest China Kunming Institute of Botany Chinese Academy of Sciences Yunnan key laboratory for Wild Plant Resources Kunming Institute of Botany Chinese Academy of Sciences Research Unit of Chemical Biology of Natural Anti-Virus Products Chinese Academy of Medical Sciences

In the intricate process of natural product biosynthesis, a metabolon can enhance metabolic flux by associating sequential enzymes. A fungal metabolon, comprising of flavin-dependent monooxygenase Spe F and P450 monooxygenase Spe G, is identified in the biosynthesis of spiro polycyclic alkaloids(+)-notoamide B and its diastereomer(+)-versicolamide B. Using notoamide E as a substance, Spe F/Spe G metabolon can control the stereoselectivity of its 2,3-epoxidation, followed by hydrogen atom ion at C-17 to generate reactive epoxide tau-m A with dienyl iminium unit. Subsequently,(+)-notoamide B and(+)-versicolamide B are produced via tandem nonenzymatic inverse-electron-demand Diels-Alder reaction and semipinacol rearrangement. This provides the first example of metabolon in the biosynthesis of spiro-prenylated indole alkaloids.

关键词： metabolon Diels-Alder reaction semipinacol rearrangement biosynthesis notoamides spiro polycyclic alkaloids

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