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原子与分子物理学报 2025年 131-140页

作者：蒋枨侯廷平蒋更平刘伍明吴开明 VLADIMIR Tsepelev 武汉科技大学省部共建耐火材料与冶金国家重点实验室武汉科技大学高性能钢铁材料及其应用省部共建协同创新中心钢铁工业耐火材料新技术教育部国际合作联合实验室中国科学院物理研究所俄罗斯乌拉尔联邦大学液态金属物理研究中心

通过析出强化,碳化物作为主要析出相显著提升钢的强度与韧性.在服役过程中,碳化物的晶体结构会发生变化,从而影响到钢构件的长期性能和可靠性.为了探究碳化物转变的具体动力学过程,本工作利用第一性原理计算了碳化物M7c3与M23c6（M=Fe,... 详细信息

通过析出强化,碳化物作为主要析出相显著提升钢的强度与韧性.在服役过程中,碳化物的晶体结构会发生变化,从而影响到钢构件的长期性能和可靠性.为了探究碳化物转变的具体动力学过程,本工作利用第一性原理计算了碳化物M7c3与M23c6（M=Fe, cr等）原位转变机制.研究结果揭示,相同的基元结构间不同的连接方式,是正交结构M7c3和六角结构M7c3互相转化的本质. M7c3中的三棱柱结构通过与周围原子的协同变形转化为M23c6的基元结构,因此基元间的相互作用及配位模式是决定M7c3与M23c6相变的关键因素.再者,随着cr原子取代Fe程度的增加,碳化物亥姆霍兹自由能逐渐降低,其热力学稳定性增强.这项研究不仅揭示了M7c3向M23c6转变背后的物理学机制,而且为理解Fe-cr-c系合金卓越的耐磨性能提供了坚实的理论基础.

关键词： M c 碳化物 M c 碳化物原位转变第一性原理 cr取代

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Physiochemical responses of c. elegans under exposure to lanthanum and cerium affected by bacterial metabolism

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ScIENcE OF THE TOTAL ENVIRONMENT 2023年第1期894卷 165018页

作者： Lan, Wenning Zhang, Xiaojing Lin, Junhao Xiao, Xiaolian chen, Junkun Sun, Shiying Hong, Guanlan Nian, Jingjing Zhang, Fangrong Zhang, Yun Fujian Med Univ Sch Basic Med Sci Key Lab Gastrointestinal Canc Minist Educ Fuzhou 350122 Peoples R China Chinese Acad Sci Xiamen Inst Rare Earth Mat Haixi Inst Xiamen Key Lab Rare Earth Photoelect Funct Mat Xiamen 361021 Peoples R China Univ Sci & Technol China Sch Rare Earths Hefei 230026 Peoples R China Chinese Acad Sci Inst Mat & Chem Ganjiang Innovat Acad Ganzhou 341000 Peoples R China

The increasing demand for rare earth elements (REEs) in modern applications has drawn significant attention. REEs can be introduced into the environment through REE-containing fertilizers, abandoned REE-rich equipment, and mining, persisting and impacting soil quality, nutrient cycles, and plant growth. Scientists have raised concerns about REEs entering the food chain from the environment and eventually accumulating in organisms. Decades of experimental evidence have shown that these effects include inhibited growth, impaired liver function, and alterations in children's intelligence quotients. However, there exists a paucity of research that has elucidated the metabolic-level biological impacts of REEs. In our study, caenorhabditis elegans (c. elegans) was used as a model organism to investigate physiological and inherent metabolic changes under exposure to different concentrations of REEs. The diet bacteria of nematodes play a key role in their life and development. Therefore, we investigated the influence of bacterial activity on the nematodes' response to REE exposure. We observed a concentration-dependent accumulation of REEs in nematodes, which consequently led to a reduction in lifespan and alterations in body length. Exposure to a mixed solution of REEs, in comparison to a single REE solution, resulted in greater toxicity toward nematodes. The metabolic results showed that the above changes were closely related to REE-induced amino acid metabolism disorder, membrane disturbance, DNA damage, and oxidative stress. Of note, the presence of living bacteria elicits REE effects in c. elegans. These findings highlight the potential intrinsic metabolic changes occurring in nematodes under REE exposure. Our study raises awareness of the exposure risks associated with REEs, provides valuable insight into the metabolic-level biological impacts of REEs and contributes to the development of effective mitigation strategies to reduce potential risks to human health.

关键词： Rare earth element NMR spectroscopy Metabolomics Bacterial activity c elegans

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Beta-strand-mediated dimeric formation of the Ig-like domains of human lamin A/c and B1

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BIOcHEMIcAL AND BIOPHYSIcAL RESEARcH cOMMUNIcATIONS 2021年 550卷 191-196页

作者： Ahn, Jinsook Lee, Jinwook Jeong, Soyeon Kang, So-mi Park, Bum-Joon Ha, Nam-chul Seoul Natl Univ Res Inst Agr & Life Sci Dept Agr BiotechnolCtr Food Safety & Toxicol Ctr Food & BioconvergenceCALS Seoul 08826 South Korea Pusan Natl Univ Dept Mol Biol Coll Nat Sci Busan 46241 South Korea

Lamins are nuclear intermediate filament proteins that play an essential role in maintaining the nuclear structure by forming a 3-D meshwork. Lamins consist of the N-terminal unstructured head, the coiled coil rod domain, and the c-terminal tail, which is mostly unstructured except for the Ig-like domain. To date, the Ig-like domain has been characterized as a monomeric structure. Here, we determined the crystal structures of human lamin A/c, including the Ig-like domain and its N-and c-terminal flanking sequences. Interestingly, the structures showed a homodimer formed by beta-strand interactions between the N-and c-terminal flanking sequences. This interaction also provides a molecular implication for the creation of a 3-D meshwork between the 3.5-nm-thick filaments. Furthermore, we determined the crystal structure of the corresponding region of lamin B1. The structure showed a similar dimeric assembly, also formed by beta-strand interactions, albeit the intersubunit distance was much shorter. Since the Ig-like domain contains many genetic hotspots causing lamin-related diseases in lamin A/c, our findings will help understand the detailed assembly of lamins in a 3-D meshwork structure and laminrelated diseases at the molecular level. (c) 2021 Published by Elsevier Inc.

关键词： Lamin A c Lamin B1 Ig-like domain crystal structure Dimeric assembly Lamin filament

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Superior Proton-Transfer catalytic Promiscuity of cytochrome c in Self-Organized Media

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cHEMBIOcHEM 2021年第7期22卷 1285-1291页

作者： Rani, Sheetal Dasgupta, Basundhara Bhati, Gaurav Kumar Tomar, Kalpana Rakshit, Sabyasachi Maiti, Subhabrata Indian Inst Sci Educ & Res IISER Dept Chem Sci Mohali Knowledge City 140306 Manauli India

Evolutionarily elderly proteins commonly feature greater catalytic promiscuity. cytochrome c is among the first set of proteins in evolution to have known prospects in electron transport and peroxidative properties. Here, we report that cyt c is also a proficient proton-transfer catalyst and enhances the Kemp elimination (KE;model reaction to show proton transfer catalytic property) by similar to 750-fold on self-organized systems like micelles and vesicles. The self-organized systems mimic the mitochondrial environment in vitro for cyt c. Using an array of biophysical and biochemical mutational assays, both acid-base and redox mechanistic pathways have been explored. The histidine moiety close to hemin group (His18) is mainly responsible for proton abstraction to promote the concerted E2 pathway for KE catalysis when cyt c is in its oxidized form;this has also been confirmed by a H18A mutant of cyt c. However, the redox pathway is predominant under reducing conditions in the presence of dithiothreitol over the pH range 6-7.4. Interestingly, we found almost 750-fold enhanced KE catalysis by cyt c compared to aqueous buffer. Overall, in addition to providing mechanistic insights, the data reveal an unprecedented catalytic property of cyt c that could be of high importance in an evolutionary perspective considering its role in delineating the phylogenic tree and also towards generating programmable designer biocatalysts.

关键词： biocatalytic promiscuity cytochrome c Kemp elimination membrane-mimetic system protein unfolding

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In-situ fabrication of Si/FeSi2@c NPs with volume control effect by fluidized bed chemical vapor deposition as anode materials

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JOURNAL OF ALLOYS AND cOMPOUNDS 2023年第1期938卷

作者： Du, Yu Hou, Guolin Yang, Zongxian Shi, Hebang Guo, Yafeng Li, chao Yuan, Fangli SINOPEC Res Inst Safety Engn Co Ltd State Key Lab Safety & Control Chem Qingdao 266071 Shandong Peoples R China SINOPEC Res Inst Petr Proc Res Ctr Renewable Energy Coll Rd 18 Beijing 100083 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Zhongguancun Beiertiao 1 Hao Beijing 100190 Peoples R China Univ Chinese Acad Sci UCAS 19 Yuquan Rd Beijing 100049 Peoples R China Univ Chinese Acad Sci UCAS Ctr Mat Sci & Optoelect Engn 19 Yuquan Rd Beijing 100049 Peoples R China Innovat Acad Green Manufacture Beijing 100190 Peoples R China

Silicon (Si) has been proven to be the most potential anode material for the next-generation lithium-ion batteries (LIBs) because of its superior theoretical capacity (similar to 4200 mAh g-1). However, the huge volume changes, unstable solid-state interphase (SEI) layers, and large internal stresses upon the lithiation process severely limit the practical application for commercial LIBs anodes. Herein, we fabricate the carbon-coated Si/FeSi2 nanoparticles (Si/FeSi2 @c NPs) with volume control effect by fluidized bed chemical vapor de-position (FBcVD) method to solve the above-mentioned problems. These 15 min-Si/FeSi2 @c NPs and 30 min-Si/FeSi2 @c NPs show excellent Li+ storage capacity in the first cycle (2705.9/3039.1 mAh g-1 and 2645.9/2984.2 mAh g-1) with high Initial coulombic Efficiency (IcE) of similar to 89.0% and 88.7%. In-situ TEM characterization demonstrates that the carbon coating layer and inert FeSi2 phase enable a small volume variation, only similar to 37.8%, revealing the effective volume expansion control effect, and generating thin SEI layers. Besides, the perfect structure of Si/FeSi2 @c NPs makes this material a great improvement in rate performance.(c) 2022 Elsevier B.V. All rights reserved.

关键词： Si c Fluidized bed chemical vapor deposition LIBs Alloy anodes

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The Operation Dependence of c - N Fatigue for Lithium-Ion Batteries

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ADVANcED ENERGY MATERIALS 2023年第27期13卷 2300942-2300942页

作者： chen, chunguang Zou, Qingrong Wen, Jici Liu, Jin Notten, Peter H. L. Wei, Yujie Chinese Acad Sci Inst Mech State Key Lab Nonlinear Mech Beijing 100190 Peoples R China Univ Chinese Acad Sci Sch Engn Sci Beijing 100049 Peoples R China Beijing Informat Sci & Technol Univ Sch Appl Sci Beijing 100192 Peoples R China Eindhoven Univ Technol POB 513 NL-5600 MB Eindhoven Netherlands Forschungszentrum Julich IEK 9 D-52425 Julich Germany Univ Technol Sydney Sydney NSW 2007 Australia Eastern Inst Technol EIAS Ningbo 315200 Zhejiang Peoples R China

Lithium-ion batteries (LIBs) fatigue in repeated service, and their cycle-life, in resemblance to most materials subject to cyclic loading, scatters over a broad range. The dependence of critical fatigue parameters on ambient temperature and charging or discharging rate, along with the scattering nature of cycle-life is of practical significance. Through large-scale experimental investigations, it is shown how both temperatures and charging-discharging rates may influence critical parameters in the c - N fatigue dependence for LIBs. The cycle-life N of a battery subject to an average charging rate c follows c = c(0) (T)N-b(D), where c(0) varies with temperature T and b is a function of the discharging rate D. It is further shown that the cycle-life of LIBs follows a lognormal distribution. The revealed cycle-life distribution of LIBs and their fatigue law enable the construction of a probabilistic c - N model, which can be used to quantify the fatigue failure probability in LIBs. Results reported here are of compelling importance for the life-span evaluation and safety design of large-scale battery packing in electric vehicles and energy storage where tens of hundreds of batteries working in concert is desired.

关键词： c N fatigue cycle-life distribution (dis)charging rate probabilistic fatigue temperature effect

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Red phosphorus infiltrated into porous c/SiOx derived from rice husks to improve its initial coulomb efficiency in lithium-ion batteries

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cOLLOIDS AND SURFAcES A-PHYSIcOcHEMIcAL AND ENGINEERING ASPEcTS 2023年 665卷

作者： Hao, Gengyu Jiao, Rongji Deng, Zhengjun Liu, Yunying Lan, Dawei He, Wenxiu Lang, Zhongmin cui, Jinlong Inner Mongolia Univ Sci & Technol Sch Chem & Chem Engn Baotou 014010 Peoples R China Inner Mongolia Univ Sci & Technol Aerding Rd 7 Kundulun Dist 014010 Baotou Peoples R China

To overcome the poor initial coulombic efficiency (IcE) of c/SiOx anode materials of lithium-ion batteries (LIBs) and promote its industrial application, porous c/SiOx materials have been fabricated by carbonization and activation of rice husks with H3PO4 as an activator. Then, red phosphorus (RP) is infiltrated on the surface and pore inner wall of porous c/SiOx to synthesize RP@c/SiOx using the evaporation-condensation method. In the RP@c/SiOx composite, SiP2 and SiP2O7 generated by the reaction between RP and SiOx particles successfully decrease the formation of inert Li2O and Li4SiO4 during the first Li+ intercalation process. Meanwhile, RP connects with c skeleton to form P-O and P-c bonds during the preparation process, which are conducive to the production of a thin dense solid electrolyte interphase layer. All of these are beneficial to enhance the IcE of c/ SiOx. After infiltration of RP, the reversible capacity of porous c/SiOx increased from 435.2 mAh/g to 1147.4 mAh/g at 0.1 A/g, with an ameliorative IcE of 73.6% (51.02% for porous c/SiOx). Even at a higher current density of 2.0 A/g, the considerable specific capacity of 630.0 mAh/g can be obtained after 738.0 cycles.

关键词： Rice husks Red phosphorus Lithium-ion batteries Initial coulomb efficiency c SiOx

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Van der Waals Forces between S and P Ions at the coP-c@MoS2/c Heterointerface with Enhanced Lithium/Sodium Storage

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ADVANcED FUNcTIONAL MATERIALS 2023年第35期33卷 2302830-2302830页

作者： Xia, Yongji Yang, Tianlun Wang, Zhenjia Mao, Tianle Hong, Zheyu Han, Jiajia Peng, Dong-Liang Yue, Guanghui Xiamen Univ Coll Mat Fujian Key Lab Surface & Interface Engn High Perfo State Key Lab Phys Chem Solid Surface Xiamen 361005 Peoples R China

Metal-organic framework-derived metal phosphides with high capacity, facile synthesis, and morphology-controlled are considered as potential anodes for lithium/sodium-ion batteries. However, the severe volume expansion during cycling can cause the electrode material to collapse and reduce the cycle life. Here, novel coP-c@MoS2/c nanocube composites are synthesized by vapor-phase phosphating and hydrothermal process. As the anode of LIBs, coP-c@MoS2/c exhibits outstanding long-cycle performance of 369 mAh g(-1) at 10 A g(-1) after 2000 cycles. In SIBs, the composite also displays excellent rate capability of 234 mAh g(-1) at 5 A g(-1) and an ultra-high the capacity retention rate of 90.16% at 1 A g(-1) after 1000 cycles. Through density functional theory, it is found that the S ions and P ions at the interface formed by coP and MoS2 can serve as Na+/Li+ diffusion channels with an action of van der Waals force, have attractive characteristics such as high ion adsorption energy, low expansion rate and fast diffusion kinetics compared with MoS2. This study provides enlightenment for the reasonable design and development of lithium/sodium storage anode materials composited with MOF-derived metal phosphides and metal sulfides.

关键词： coP-c@MoS2 c heterointerfaces lithium sodium storage van der Waals forces

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Addition of crop Residues with Different c:N Ratios on the Release Pattern of Available Nitrogen and Sulfur in Different Soils

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cOMMUNIcATIONS IN SOIL ScIENcE AND PLANT ANALYSIS 2021年第22期52卷 2912-2920页

作者： Singh, Sreejan Sharma, P. K. Singh, Surendra Kumar, Arvind Banaras Hindu Univ Inst Agr Sci Dept Soil Sci & Agr Chem Varanasi 221005 Uttar Pradesh India

Mineralization of organic N and S of crop residue is an important useful tool for forecasting availability of N and S in soils. Three different soils (Vertisol, Inceptisol and Alfisol) from eastern Uttar Pradesh, India;seven crops residue, four cereals (rice, barley, maize, wheat) from irrigated area of Varanasi;and three pulses (gram lentil, pigeon pea) from rainfed area of Mirzapur were used in 90-day incubation study under controlled condition to estimate the release of soil available N and S. The experiment was laid out in a factorial completely randomized design with three replications. Total Nitrogen (N) and total Sulfur (S) contents were higher in the pulses than that of cereals. Pulses residue with the lowest c:N:S ratio (177.0:3.7:1 to 195.8:4.5:1) had significantly rapid rate of N and S release up to 45 days and then declined at 60 and 90 days. On the other hand, cereals with the highest c:N:S ratio (390.8:4.3:1 to 463.6:5.0:1) had slow release of N and S up to 45 days and then rapid released at 60 and 90 days. Among pulses residue, pigeon pea has resulted significantly higher net release of soil available N and S at day 45 to the extent of 18.4 and 78.7% in Alfisol, 17.7 and 51.2% in Inceptisol, and 15.0 and 24.1% in Vertisol, respectively, over control. Among the cereals residue, barley residue amended Alfisol had higher net increase in available N at day 90 (13.2%) followed by Inceptisol (10.8%) and Vertisol (9.9%) over control.

关键词： crops residue mineralization nitrogen sulfur c N ratio soil types

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Wastewater treatment performance and gaseous emissions in MFc-cWs affected by influent c/N ratios

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cHEMIcAL ENGINEERING JOURNAL 2023年第1期461卷

作者： Niu, Tingting Zhu, Hui Shutes, Brian Yu, Jing He, chunguang Hou, Shengnan cui, Hu Yan, Baixing Chinese Acad Sci Northeast Inst Geog & Agroecol Key Lab Wetland Ecol & Environm Changchun 130102 Peoples R China Northeast Normal Univ Changchun 130117 Peoples R China Middlesex Univ Dept Nat Sci London NW4 4BT England

constructed wetlands with microbial fuel cells (MFc-cWs) are widely acknowledged to be efficient in pollutant removal, and have been reported to be beneficial in reducing specific gaseous emissions. However, as a critical parameter that directly addresses, the behavior of carbon (c) and nitrogen (N), the impact of the influent c/N ratio on the comprehensive performance of MFc-cWs remains unknown. Herein, the impact of c/N ratios (i.e., 1, 5, 10, 15) on pollutants (cOD, symbolscript NO3--N, NO2--N, TN and TP) removal, multiple gaseous (cO2, cH4, N2O and NH3) emissions and electricity generation of MFc-cWs were evaluated, and the internal mechanisms were explored. Increasing the c/N ratio enhanced cOD removal, and the MFc-cWs achieved superior symbolscript TN, and TP removal efficiencies at c/N ratios of 5 and 10. The higher c/N ratio was generally accompanied by greater cO2, cH4, and NH3 fluxes. Nevertheless, the lowest global warming potential (GWP) was observed at c/N of 5 due to the lowest N2O flux having been obtained. The functional gene analysis results showed that the decrease in N2O flux was attributed to an increase in the nosZ/(nirS symbolscript nirK) ratio, and the cH4 flux was regulated by the abundance of pomA and mcrA genes. The highest power density (152.54 mA/m3) and current intensity (649.03 mW/m3) were also observed in MFc-cWs with a c/N ratio of 5, mainly due to the increase in electrogenic bacteria (e.g., Proteobacteria and Firmicutes). consequently, the influent c/N ratio of 5 was optimal for treating wastewater and generating electricity efficiently, and also attenuating the corresponding GWP in MFc-cWs.

关键词： MFc-cWs c N ratio Greenhouse gas emission Ammonia volatilization Functional gene

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