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Journal of Energy Chemistry 2020年第9期29卷 241-249,I0008页

作者： Ziqun Wang Longfeng Li Mingzhu Liu tifang miao Xiangju Ye Sugang Meng Shifu Chen Xianliang Fu College of Chemistry and Material Science Huaibei Normal UniversityHuaibei 235000AnhuiChina Department of Chemistry Anhui Science and Technology UniversityFengyang 233100AnhuiChina

Ni-based phosphides(NiPx)composed of earth-abundant elements are promising cocatalysts to replace noble metals for photocatalytic H2 evolution reaction(HER).A safe,energy-saving,and compositioncontrollable synthesis of NiPx is still highly desired.A facile and mild solvothermal process was developed for the first time for selective synthesis of a series of NiPx,including Ni,Ni12P5,Ni2P/Ni12P5,Ni/Ni2P and Ni2P,through controlling the dosage of NaBH4 and *** phosphidation process was mainly composed of(1)a sequential reduction of Ni2+to Nj0 and(H2PO2)-to P(around the formed Ni0)triggered by NaBH4,and(2)a final phosphidation between Nj0 and the in situ generated P *** photocatalytic HER performance of g-C3N4 can be substantially improved with the decoration of NiPx(3 wt%)as the separation of photoinduced charge carriers can be promoted and some active sites with low over-potential for HER can be *** cocatalytic efficiency of NiPx is mainly determined by P ***2P with a high ratio of P consequently exhibits the highest HER performance(215.1 umol g-1 h-1),which is almost six times higher than that of the pristine g-C3N4(35.6 umol g-1 h-1).Thus,as for the cocatalyst based on Ni phosphides,Ni2P is the preferable crystal phase and more efforts should be devoted to Ni2P to further optimize its structure,texture,and morphology in future works.

关键词： Ni-phosphides Carbon nitrides Photocatalysis Hydrogen production Solvothermal synthesis

Theoretical Studies on Antitumor and DNA-cleavage Mechanisms of Copper(Ⅱ) Complexes

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Theoretical Studies on Antitumor and DNA-cleavage Mechanisms...

第十三届全国量子化学会议

作者： Jun Li tifang miao Department of Chemistry Guangdong University of Education School of Chemistry and Materials Science Huaibei Normal University

Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1. Here, we select the experimentally reported Cu(Ⅱ) complexes 2 [Cu(bimda)(diimine)] 1–5, where bimda is N-benzyliminodiacetic acid, and diimine = bpy(1), phen(2), 5,6-dmp(3),3,4,7,8-tmp(4) and dpq(5) to perform a theoretical study. The anticancer activities of these complexes can be predicted preliminarily by the binding energies. To explore the energy changes of Cu(Ⅱ) complexes in duplex DNA, the optimized structures of these complexes were docked into the duplex DNA(see Figure 1), and the obtained docking models were further optimized using QM/MM method. The anticancer and DNA-cleavage abilities of complexes 1–5 can be predicted accurately and explained reasonably by the computed intra-molecular reorganization energies and oxidation-reduction potentials.

关键词： DNA cleavage Redox potential Reorganization energy

来源： cnki会议评论

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cnki会议

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制氢光催化剂钴配合物的理论研究

淮北师范大学学报（自然科学版） 2023年第4期44卷 46-49页

作者：李双石海霞苗体方淮北师范大学化学与材料科学学院安徽淮北235000

寻找具有优异制氢性能的光催化剂并通过太阳能驱动光催化制氢是解决环境与能源问题的一种有效方式。本工作选择3个钴配合物作为研究对象,通过引入密度泛函理论(DFT)对3个钴配合物进行优化,并评估钴配合物的计算方法,获得3个配合物的稳... 详细信息

寻找具有优异制氢性能的光催化剂并通过太阳能驱动光催化制氢是解决环境与能源问题的一种有效方式。本工作选择3个钴配合物作为研究对象,通过引入密度泛函理论(DFT)对3个钴配合物进行优化,并评估钴配合物的计算方法,获得3个配合物的稳定结构,在此基础上计算钴配合物前线分子轨道和还原电势,分析配合物电子结构性质和制氢活性的关系,研究结果为高效分子催化剂的设计及合成提供理论参考。

关键词：光催化制氢密度泛函理论还原电势前线分子轨道

系列Ru(Ⅱ)配合物的辅助配体对DNA键合及光谱性质的影响

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淮北师范大学学报（自然科学版） 2015年第4期36卷 29-32页

作者：王晴晴苗体方王娜丽李双石杰淮北师范大学化学与材料科学学院安徽淮北235000

用密度泛函理论,对钌多吡啶配合物1-3的DNA键合及光谱性质进行理论研究.首先,用密度泛函和分子对接方法,获得了配合物1-3和DNA对接的稳定构型,以此构型为基础,计算配合物与DNA之间的相互作用能,合理地解释配合物1-3与DNA键合能力.最后,... 详细信息

用密度泛函理论,对钌多吡啶配合物1-3的DNA键合及光谱性质进行理论研究.首先,用密度泛函和分子对接方法,获得了配合物1-3和DNA对接的稳定构型,以此构型为基础,计算配合物与DNA之间的相互作用能,合理地解释配合物1-3与DNA键合能力.最后,用TDDFT方法,在水溶液中对配合物1-3的电子吸收光谱进行计算和模拟,计算得到的电子吸收光谱和实验结果吻合较好,实验测得的较强吸收带从理论上被详细地解释,并研究了配合物的辅助配体对电子吸收光谱性质的影响.

关键词： Ru(Ⅱ)多吡啶配合物密度泛函理论 DNA键合光谱性质

具有制氢性能的镍基分子催化剂的密度泛函研究

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淮北师范大学学报（自然科学版） 2022年第3期43卷 45-49页

作者：黄颍武海素石海霞李双苗体方淮北师范大学化学与材料科学学院安徽淮北235000

工业的快速发展和人口的快速增长造成能源短缺以及环境污染等问题,开发清洁可储存的新能源被认为是解决上述问题的关键.寻找具有优异制氢性能的光催化剂并通过太阳能驱动光催化析氢是解决环境与能源问题的一种有效方式,同时也是一种挑战... 详细信息

工业的快速发展和人口的快速增长造成能源短缺以及环境污染等问题,开发清洁可储存的新能源被认为是解决上述问题的关键.寻找具有优异制氢性能的光催化剂并通过太阳能驱动光催化析氢是解决环境与能源问题的一种有效方式,同时也是一种挑战.文章选择2种镍基配合物作为研究对象,通过引入密度泛函理论(DFT)对两种镍基分子催化剂进行优化,获得两个配合物的稳定结构,在此基础上计算前线分子轨道、静电势、平均离子局部化能(ALIE)及电子吸收光谱,模拟相关的图形,分析催化剂的电子结构性质和制氢活性的关系,其研究结果为新型廉价分子催化剂的设计及合成提供理论参考.

关键词：光催化制氢密度泛函理论静电势前线分子轨道

基于密度泛函理论镍配合物光催化产氢性能研究

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淮北师范大学学报（自然科学版） 2024年第4期45卷 24-28页

作者：尹巧巧黄颍连婉琪李双苗体方淮北师范大学化学与材料科学学院安徽淮北235000

为开发新型高效光解水产氢催化剂,以金属镍(II)配合物为研究对象合成配合物[Ni(hql)_(2)(L_(1))](hql=8-羟基喹啉,L_(1)=5-氯-1,10-菲咯啉)(配合物1)和[Ni(hql)_(2)(L_(2))](L_(2)=1,10-菲咯啉-5-氨基)(配合物2)。产氢测试结果显示,2个配合物活性存在差异,配合物2表现相对较好的性能,催化活性为1401.83μmol·g^(-1)·h^(-1)。利用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上计算前线分子轨道、静电势及电子吸收光谱,成功地验证催化剂的构效关系。针对结构相似但取代基不同的配合物,实验与理论相结合方法更为经济和高效,能够更深入地探究配合物结构和产氢性能关系。

关键词：镍配合物光催化产氢密度泛函理论

Geochemical evaluation of mineralization potential of the Somie-Ntem area within the Tikar plain,Cameroon:implication on petrogenesis

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Acta Geochimica 2022年第5期41卷 861-886页

作者： Mero Yannah Yaya Fodoue Maurice Kwekam Benoit Joseph Mbassa Juliana Amboh tifang Armand Dongmo Kagou Samuel Ndonwi Ayonghe Institute of Geological and Mining Research YaoundeCameroon Department of Earth Sciences University of DschangDschangCameroon Central Unit for Internal Control and Evaluation University of BueaBueaCameroon

Somie-Ntem area of the Tikar plain belongs to the western Cameroon *** lithology of the plain has been characterized,and the mineral potential is still unclear despite previous reports on Sn deposit within one of the magmatic *** results show two groups of granitic rocks displaying oxidized and reduced character;(1)mesocratic(oxidized)granites including biotitebearing,hornblende-biotite-bearing,hornblende-epidotebearing and pyroxene-bearing;(2)leucogranites(reduced)that are generally amphibole-pyroxene *** granitoids are hosted by gneisses and metasedimentary rocks partially covered by *** element composition shows high-K calc-alkaline to shoshonite affinity,metaluminous to weakly peraluminous I-type *** granites show moderately negative Eu anomaly,depleted in Nb,P,Ti,and are related to syn-collisional *** are post-orogenic with strong negative Eu anomaly,depleted in Ba and Sr and enriched in Hf,Nb and *** are fertile in Sn and Zn,enriched through postmagmatic metasomatism and ***–Cu–Ni–V mineralization occurs in hornblende-bearing gneisses and their enrichment suggests a possible Ni–Cutype PGEs mineralization in this ***,their trace element shows high Ni/Cu,very low Rb/Sr,low LILE and LREE which indicates mantle fractionation at *** absence of olivine and pyroxene,and increased SiO_(2)and Al_(2)O_(3)in the Cr–Cu–Ni–V-bearing rocks show that the parent magma experienced fractional crystallization and crustal contamination during ***,the high Zr/Rb and K/Rb ratios show that hydrothermal activity was not intense to enhance mineralization in the *** in the direction of stress during shear deformation inhibited an effective hydrothermal activity and ore deposition in the region.

关键词： Geochemistry Mineralization Somie-Ntem Tikar plain Cameroon

Enlarged-end tool for friction stir lap welding towards hook defect controlling

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China Welding 2020年第1期29卷 1-7页

作者： LüZongliang Han Zhenyu Zhu Dong Huang tifang Huang Yongxian State Key Laboratory of Advanced Welding and Joining Harbin Institute of TechnologyHarbin 150001China Shanghai Lingyun Automobile R&D Branch Company Lingyun Industrial Corporation LimitedShanghai 201708China

Hook defect is one of the trickiest issues for friction stir lap welding,which remains to be *** this study,a designed pin with an enlarged-end was proposed to control the interfacial hook defect by optimizing its morphology *** insert aduncous structure at the advancing side is dissected by multilayer metallographic observation,which is the main character to terminate the inner-ward extension of the *** application of this tool was verified practical with a varied plunge depth of pin into the lower plate from 0.1 mm to 1.6 *** angle of the hook was small and terminated at the insert-structure or oriented toward the material convergence *** joint fractured along the hook line and the highest joint efficiency reached 86%of the parent 6082-T4 aluminum alloy.

关键词： friction stir welding welding tool hook defect microstructures mechanical properties

Analysis of anxiety,depression,and their contributing factors in medical staff during quarantine after completing medical aid work during the COVID-19 epidemic

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中西医结合护理 2021年第12期7卷 202-208页

作者： LIU Li ZHOU Jian WANG Bei QIN tifang TIAN Yuexiang LI Haihong Department of Emergency Affiliated Hospital of Integrated Traditional Chinese and Western Medicine Nanjing University of Chinese Medicine Jiangsu Province Hospital of Chinese and Western MedicineNanjingJiangsu210028 Department of Nursing Affiliated Hospital of Integrated Traditional Chinese and Western Medicine Nanjing University of Chinese Medicine Jiangsu Province Hospital of Chinese and Western MedicineNanjingJiangsu210028 Department of General Surgery Affiliated Hospital of Integrated Traditional Chinese and Western Medicine Nanjing University of Chinese Medicine Jiangsu Province Hospital of Chinese and Western MedicineNanjingJiangsu210028

Objective To analyze the anxiety,depression,and their contributing factors in medical staff during quarantine after completing medical aid work during the COVID-19 epidem⁃*** A retrospective review was *** mental health status and associated con⁃tributing factors of the medical staff were surveyed using the pre-selected *** threepart pre-selected questionnaire consisted of general information,the 7-item Generalized Anxiety Disorder(GAD-7)scale,and the 9-item Patient Health Questionnaire(PHQ-9).Results A total of 121 questionnaires were received by the open-electronic-questionnaire platform,and 120 valid questionnaires were finally *** mean GAD-7 score was(3.58±4.21)points,and 36(30.00%)medical staff had anxiety-related *** mean PHQ-9 score was(2.54±3.59)points,and 29(24.17%)medical staff had depression-related *** presentation of fear of being infected with COVID-19 was the main factor contributing to the occurrence of de⁃pression symptoms during quarantine[OR=0.32,95%CI(0.12,0.85),P=0.023].Conclu⁃sion Fear of being infected with COVID-19 was the main reason for *** is of great sig⁃nificance to maintain the mental health of medical staff during quarantine.

关键词： anxiety depression mental health COVID-19 nursing management

维普期刊数据库评论

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维普期刊数据库

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考虑设备随机故障的装备维修作业调度方法

计算机工程与应用 2017年第9期53卷 258-262页

作者：包博李体方空军工程大学防空反导学院西安710051

装备维修过程中,维修设备随机故障这一不确定因素易对正常的维修计划造成影响。为了优化制定维修设备随机故障条件下的维修作业调度决策方案,依据维修设备的故障特点,提出一种基于组合调度策略的维修作业调度方法。调度方法兼顾完成时... 详细信息

装备维修过程中,维修设备随机故障这一不确定因素易对正常的维修计划造成影响。为了优化制定维修设备随机故障条件下的维修作业调度决策方案,依据维修设备的故障特点,提出一种基于组合调度策略的维修作业调度方法。调度方法兼顾完成时间与鲁棒性两方面目标,通过调度优化模型生成调度决策方案,并采用一种组合调度策略进行方案调整以改善决策方案的鲁棒性。通过随机故障事件模拟实验与分析,验证了调度方法能有效地减少设备随机故障造成的工序延误。

关键词：维修机器故障调度策略遗传算法