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Chinese Chemical Letters 2023年第1期34卷 493-498页

作者： Chenxu Zhao Menghui Xi Jinrong Huo Chaozheng He ling fu Institute of Environment and Energy Catalysis School of Materials Science and Chemical EngineeringXi’an Technological UniversityXi’an 710021China School of Sciences Xi’an Technological UniversityXi’an 710021China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China

The production of CH_(3)COOH from CO_(2)and CH_(4) has stimulated much interest due to the high energy density of C2 *** kinds of catalysts have been developed while the high dissociation barrier of CH_(4) and low selectivity still hinders the efficiency of the *** have herein proposed a novel catalyst with single metals loaded on 2D BC_(3)N_(2) substrate(M@2D-BC_(3)N_(2))based on density functional *** numerous candidates,Pt@2D-BC_(3)N_(2) possesses the most favorable reactivity with an ultralow barrier of CH_(4) splitting(0.26 e V),which is due to the efficient capture ability of CH_(4) on Pt ***,the selectivity for CH_(3)COOH is also very high,which mainly stems from the unique electronic properties of molecules and substrate:The degenerated states,including s,px,pyand pz,in CO_(2)reflects the existence of delocalizedπbonds between C and *** can interact with states of Pt(s),Pt(pz),Pt(dxz),Pt(dyz),and Pt(z2)in Pt@2D-BC_(3)N_(2).The kinetics model also proves that our system can promote CH_(3)COOH production via simply increasing the temperature or the coverage of CH_(4) and CO_(2).Our results provide a reasonable illustration in clarifying mechanism and propose promising candidates with high reactivity for further study.

关键词： Density functional theory CO_(2)/CH4 coactivation 2D BC_(3)N_(2)substrate CH_(3)COOH production

Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia

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Chinese Chemical Letters 2022年第2期33卷 1051-1057页

作者： Chaozheng He Jia Wang ling fu Chenxu Zhao Jinrong Huo Institute of Environment and Energy Catalysis Shaanxi Key Laboratory of Optoelectronic Functional Materials and DevicesSchool of Materials Science and Chemical EngineeringXi’an Technological UniversityXi’an 710021China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China School of Sciences Xi’an Technological UniversityXi’an 710021China

Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides(MBenes) in nitric oxide electroreduction reaction(NOER) was investigated through density functional theory calculations. Including the geometry and electronic structure of five kinds of MBenes, the adsorption of NO on the surface of these substrates, the selective adsorption of hydrogen protons during the hydrogenation process, and the overpotential in the electrocatalytic ammonia synthesis process. As a result, Mn B exhibited the most favorable catalytic performance according to the associative pathways,which is thermodynamically performed spontaneously, and WB has a minimum overpotential of 0.37 V vs. RHE in the process of ammonia production according to the dissociative pathway. Overall, our work is the first to explore the electrocatalytic NO through the dissociative mechanism to synthesize ammonia in-depth and proves that MBenes are efficient NO electrocatalytic ammonia synthesis catalysts. These research results provide a new direction for the development of electrocatalytic ammonia synthesis experimentally and theoretically.

关键词： MBenes Nitric oxide NOER First-principles calculation Ammonia

Prediction of semiconducting SiP_(2)monolayer with negative Possion’s ratio,ultrahigh carrier mobility and CO_(2)capture ability

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Chinese Chemical Letters 2021年第3期32卷 1089-1094页

作者： Xi fu Houyong Yang ling fu Chaozheng He Jinrong Huo Jiyuan Guo Liming Li College of Science Hunan Universtiy of Science and EngineeringYongzhou 425199China Institute of Environmental and Energy Catalysis School of Materials Science and Chemical EngineeringXi’an Technological UniversityXi’an 710021China Shaanxi Key Laboratory of Optoelectronic functional Materials and Devices School of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China School of Science Jiangsu University of Science and TechnologyZhenjiang 212003China

Using particle swarm optimization(PSO)methodology for crystal structure prediction,we predicted a novel two-dimensional(2 D)monolayer of silicide diphosphorus compound:SiP_(2),which exhibits good stability as examined via cohesive energy,mechanical criteria,molecular dynamics simulation and all positive phonon spectrum,*** SiP_(2)monolayer is an indirect semiconductor with the band gap as 1.8484 eV(PBE)or 2.681 eV(HSE06),which makes it more advantageous for high-frequencyresponse optoelectronic ***,the monolayer is a relatively hard auxetic material with negative Possion’s ratios,and also possesses a ultrahigh carrier mobility(1.069×10^(5)cm^(2)V^(-1)s^(-1))which is approximately four times the maximum value in phosphorene and comparable to the value of graphene and CP ***,the effects of strains on band structures and optical properties of SiP_(2)monolayer have been studied,as well as CO_(2)molecules can be strongly chemically adsorbed on the SiP_(2)monolayer.A semiconductor-to-metal transition for-9.5%strain ratio case and a huge optical absorption capacity on the order of 10^(6)cm^(-1)in visible region *** theoretical findings endow SiP_(2)Monolayer to be a novel 2 D material holding great promises for applications in highperformance electronics,optoelectronics,mechanics and CO_(2)capturing material.

关键词： First-principles calculation Global optimization method Semiconducting monolayer Silicide diphosphorus compound Auxetic material CO_(2)capturing material

Predicted a honeycomb metallic BiC and a direct semiconducting Bi_(2)C monolayer as excellent CO_(2)adsorbents

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Chinese Chemical Letters 2022年第5期33卷 2595-2599页

作者： Menghui Xi Chaozheng He Houyong Yang Xi fu ling fu Xiaoli Cheng Jiyuan Guo Institute of Environmental and Energy Catalysis Shaanxi Key Laboratory of Optoelectronic Functional Materials and DevicesSchool of Materials Scienceand Chemical EngineeringXi’an Technological UniversityXi’an 710021China College of Science Hunan Universtiy of Science and EngineeringYongzhou 425199China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China Department of Physics Jishou UniversityJishou 416000China School of Science Jiangsu University of Science and TechnologyZhenjiang 212003China

We predicted two stable two-dimensional materials of carbon and bismuth elements,namely BiC and Bi_(2)C *** stabilities of two monolayers were examined by cohesive energy,Born criteria,first-principle MD simulations and phonon spectra,*** including the spin-orbit coupling effects,the BiC monolayer is a metal and the Bi_(2)C monolayer possesses a narrow direct(indirect)band gap of 0.403(0.126)eV under the HSE06(GGA-PBE)*** the adsorption of CO_(2)molecules,the BiC and Bi_(2)C monolayers have three stable adsorption sites C2,T3 and T4 with the adsorption energies as-0.57,-0.51 and-0.81 eV,and the activation ability on the adsorption as T4>T3>*** consequences make the BiC and Bi_(2)C monolayers to be promising adsorbents to capture CO_(2)gas,the Bi_(2)C monolayer to be well photovoltaics and optoelectronics material,and the BiC monolayer to be ideal battery and electronics materials,respectively.

关键词： First-principles calculation Global optimization method Monolayer Bismuth carbide compounds CO_(2)adsorbents Semiconducting

A cumulative standard deviation sum based method for high resistance fault identification and classification in power transmission lines

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Protection and Control of Modern Power Systems 2018年第1期3卷 300-311页

作者： Mohammed HHMusa Zhengyou He ling fu Yujia Deng Department of Electrical Engineering Southwest Jiaotong UniversitySichuan Province 610031 ChengduPeople’s Republic of China Sudanese Thermal Power Generating Company KhartoumSudan

High resistance fault poses an enormous challenge to the existing algorithms of fault detection and fault *** this paper,the standard deviation and accumulation method are employed to perform the fault detection and *** is primarily built in two ***,the standard deviations for the measured current’s signals of the local and remote terminals is computed to extract the fault ***,the cumulative approach is used to enlarge the fault feature to perform the high resistance *** proposed scheme is known as Standard Deviation Index(SDI),and it is obtained for the three phases and zero *** proposed algorithm has been tested through different fault circumstances such as multiple faults locations,fault resistances,and fault inception ***,far-end faults with high-resistance,faults happened nearby the terminal,faults considering variable loading angle,sudden load change,different sampling frequency,bad signaling and a fault occurred in the presence of series compensation are also *** results show that the proposed scheme performed remarkably well regarding the fault with resistance up to 1.5kΩand can be detected within a millisecond after the fault ***,the computational simplicity that characterizes the processes makes it more efficient and suitable for domain applications.

关键词： Power transmission line Statistic measures High resistance fault Cumulative sum

多学科协作诊疗模式下对分课堂联合案例教学法在胃肠肿瘤临床教学中的应用

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中国医药科学 2024年第17期14卷 91-94页

作者：李方超李敖傅玲刘康潍坊医学院附属医院肿瘤内科山东潍坊261031

目的研究多学科协作诊疗(MDT)模式下对分课堂联合案例教学法(CBL)在胃肠肿瘤临床教学中的应用效果。方法按随机数表法将2021年10月至2022年12月在潍坊医学院附属医院肿瘤内科学习的肿瘤学硕士研究生75名分为对照组(n=37)和研究组(n=38)... 详细信息

目的研究多学科协作诊疗(MDT)模式下对分课堂联合案例教学法(CBL)在胃肠肿瘤临床教学中的应用效果。方法按随机数表法将2021年10月至2022年12月在潍坊医学院附属医院肿瘤内科学习的肿瘤学硕士研究生75名分为对照组(n=37)和研究组(n=38),对照组接受传统教学,研究组接受MDT模式下对分课堂联合CBL教学,比较两组教学效果和满意度。结果培训3个月后,研究组理论知识、病例分析及专业知识总分均高于对照组,差异有统计学意义(P<0.05);培训3个月后,研究组团队协作能力、沟通能力、临床思维、临床诊疗能力均高于对照组,差异有统计学意义(P<0.05);培训3个月后,研究组学习效率、学习兴趣、自学能力、理解能力、文献搜索能力及学生满意度总分均高于对照组,差异有统计学意义(P<0.05)。结论MDT模式下对分课堂联合CBL可提升肿瘤学硕士研究生胃肠肿瘤方面专业知识水平和综合能力,提高教学满意度,值得推广。

关键词：多学科协作诊疗对分课堂案例教学法临床教学

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工业数字化转型:故障诊断方法研究进展

大数据 2024年第1期10卷 110-126页

作者：杨彪熊贇傅玲徐蔚峰李婧复旦大学计算机科学技术学院上海200433 上海市数据科学重点实验室上海200433 西门子中国研究院北京100102

工业数字化是我国工业产业转型升级的重要手段,数字化转型成为我国工业发展的重要趋势。工业系统的可靠性和稳定性对于工业生产的高质量和可持续发展具有重要作用。故障会影响工业系统的运行,甚至造成重大的安全事故和经济损失。为应对... 详细信息

工业数字化是我国工业产业转型升级的重要手段,数字化转型成为我国工业发展的重要趋势。工业系统的可靠性和稳定性对于工业生产的高质量和可持续发展具有重要作用。故障会影响工业系统的运行,甚至造成重大的安全事故和经济损失。为应对这一问题,故障诊断技术应运而生并逐步发展。高效、高质的故障诊断数字化技术已经成为工业数字化转型的关键技术。分析了工业领域故障诊断数字化方法的研究进展,按照其发展特点划分为领域经验主导的建模方法、数据驱动与领域经验结合的数字化方法、数据驱动主导与可解释性结合的数字化方法3个阶段,重点探究每个阶段方法的基本思想及其特点等,并探讨未来的研究方向,为推动工业数字化转型提供参考。

关键词：工业数字化数字化转型故障诊断数字化方法

Density functional calculations of efficient H_2 separation from impurity gases(H_2,N_2,H_2O,CO,Cl_2, and CH_4)via bilayer g-C_3N_4 membrane

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Chinese Physics B 2019年第4期28卷 362-369页

作者： Chunmei Tang Xinbo Wang Cheng Wang ling fu College of Science Hohai University College of Agricultural Engineering Nanyang Normal University Henan Key Laboratory of Ecological Security for Water Source Region of Mid-line of South-to-North Diversion Project of Henan Province Collaborative Innovation Center of Water Security for Water Source Region of Mid-line of South-to-North Diversion Project of Henan Province

Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.

关键词： g-C3N4 gas separation density functional molecular dynamics simulation

CuΣ15晶界结构低能化转变的微观机制研究

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塑性工程学报 2024年第6期31卷 164-170页

作者：薛红涛张志军张其虎汤富领任军强卢学峰李俊琛兰州理工大学材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室甘肃兰州730050

采用分子动力学模拟方法对CuΣ15晶界的结构转变过程进行了系统研究,发现在单轴拉伸作用下CuΣ15[112](512)晶界会向Σ11[112](131)晶界发生低能化结构转变。位错演化和原子运动轨迹分析表明,该结构转变过程主要在两种肖克莱不全位错b_(... 详细信息

采用分子动力学模拟方法对CuΣ15晶界的结构转变过程进行了系统研究,发现在单轴拉伸作用下CuΣ15[112](512)晶界会向Σ11[112](131)晶界发生低能化结构转变。位错演化和原子运动轨迹分析表明,该结构转变过程主要在两种肖克莱不全位错b_(1)=1/6[211]和b_(3)=1/6[121]的共同作用下完成。首先b_(1)位错从与Σ15晶界六边形结构单元的5和6号原子处形核并发射,此后其在{111}面上滑移导致内禀型堆垛层错的形成;b_(3)位错随后在与b_(1)同样位置形核并发射,引起{111}面上原子二次重排,从而导致堆垛层错消失。在上述位错作用下,CuΣ15晶界中原本组成六边形结构单元的5和6号原子脱离晶界区域,沿{111}面进入晶粒内而变为体相原子,剩余4个原子则重新排列形成四边形结构单元;CuΣ15晶界由此逐步完成向Σ11晶界的结构低能化转变。

关键词： 15对称倾斜晶界晶界结构转变晶界弛豫单轴拉伸分子动力学模拟

Correlations between hippocampal functional connectivity,structural changes,and clinical data in patients with relapsing-remitting multiple sclerosis:a case-control study using multimodal magnetic resonance imaging

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Neural Regeneration Research 2022年第5期17卷 1115-1124页

作者： Xin-Quan Gu Ying Liu Jie-Bing Gu Lin-Fang Li ling-ling fu Xue-Mei Han China-Japan Union Hospital of Jilin University ChangchunJilin ProvinceChina First Department of Neurology China-Japan Union Hospital of Jilin UniversityChangchunJilin ProvinceChina Cardre’s Ward Changchun Central hospitalChangchunJilin ProvinceChina

Multiple sclerosis is associated with structural and functional brain alterations leading to cognitive impairments across multiple domains including attention,memory,and the speed of information *** hippocampus,which is a brain important structure involved in memory,undergoes microstructural changes in the early stage of multiple *** this study,we analyzed hippocampal function and structure in patients with relapsing-remitting multiple sclerosis and explored correlations between the functional connectivity of the hippocampus to the whole brain,changes in local brain function and microstructure,and cognitive function at *** retrospectively analyzed data from 20 relapsing-remitting multiple sclerosis patients admitted to the Department of Neurology at the China-Japan Union Hospital of Jilin University,China,from April 2015 to November *** healthy volunteers were recruited as the healthy control *** participants were evaluated using a scale of extended disability status and the Montreal cognitive assessment within 1 week before and after head diffusion tensor imaging and functional magnetic resonance *** with the healthy control group,the patients with relapsing-remitting multiple sclerosis had lower Montreal cognitive assessment scores and regions of simultaneously enhanced and attenuated whole-brain functional connectivity and local functional connectivity in the bilateral *** diffusion tensor imaging data showed that,compared with the healthy control group,patients with relapsing-remitting multiple sclerosis had lower hippocampal fractional anisotropy values and higher mean diffusivity values,suggesting abnormal hippocampal *** left hippocampus whole-brain functional connectivity was negatively correlated with the Montreal cognitive assessment score(r=-0.698,P=0.025),and whole-brain functional connectivity of the right hippocampus was negatively correlated with extended disability stat

关键词： cognitive impairment diffusion tensor imaging fractional anisotropy functional connectivity functional magnetic resonance imaging hippocampus local consistency low frequency oscillation amplitude mean diffusivity multiple sclerosis neurodegeneration