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Chinese Journal of Chemical Physics 2008年第6期21卷 526-534页

作者： Ling Qiu xue-dong gong He-ming Xiao Institute for Computation in Molecular and Material Science School of Chemical Engineering Nanfing University of Science and Technology Nanjing 210094 China Key Laboratory of Nuclear Medicine Ministry of Health Jiangsu Institute of Nuclear Medicine Wuxi 214063 China

密度功能的理论方法被采用在出租机动三轮车戊烷和环己烷作为一个取代者学习 nitroamino 组的效果，它通常构造多不或将 \O 关入笼中的 nitramines。在 B3LYP/6-31G * 基于二组单轮的 nitramines 的优化分子的结构 * 水平，红外线(红外)... 详细信息

密度功能的理论方法被采用在出租机动三轮车戊烷和环己烷作为一个取代者学习 nitroamino 组的效果，它通常构造多不或将 \O 关入笼中的 nitramines。在 B3LYP/6-31G * 基于二组单轮的 nitramines 的优化分子的结构 * 水平，红外线(红外) 系列被泛音获得并且分配震动的分析。计算结果与可得到的试验性的数据相当同意。根据统计热力学的原则，热力学的性质从红外系列被导出，它线性地象温度一样与 nitroamino 组的数字被相关。到热力学的性质的 nitroamino 组的贡献与组添加一致。

关键词：取代基效应红外光谱热力学性质环戊烷环己烷化学分析

Surface pits stabilized Au catalyst for low-temperature CO oxidation

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Rare Metals 2022年第9期41卷 3060-3068页

作者： Ya-Feng Cai Chen Fei Cheng Zhang Jie Yang Li Wang Wang-Cheng Zhan Yang-Long Guo Xiao-Ming Cao xue-Qing gong Yun Guo Key Laboratory for Advanced Materials and Research Institute of Industrial Catalysis School of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai200237China

Development of active and stable catalysts for low-temperature CO oxidation has long been regarded as a hot topic.In this contribution,we used CeO_(2) with high-density surface pits as support to prepare an active and stable Au/CeO_(2) catalyst by an adsorption-deposition method.The obtained 0.05 wt%Au/CeO_(2)-TD(where TD represents thermal decomposition)can maintain its activity at 80℃ for more than 20 h or even after calcination at 800℃ for 2 h.The characterization results showed that the high-density surface pits on CeO_(2)-TD play a decisive role in the stabilization of Au and enhancement of the redox property.This work may provide a new strategy to improve the stability of supported metal catalysts by a simple and conventional method.

关键词： Au catalyst CeO_(2) Surface defect Stability CO oxidation

自服农药及药物中毒患者躯体化障碍与焦虑、抑郁相关性分析

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职业卫生与应急救援 2024年第2期42卷 211-215页

作者：张帅菅向东杨开成谭凤玲巩雪魏传香山东省济南市章丘区人民医院急诊科山东济南250200 山东大学齐鲁医院急诊科山东济南250200 济南市章丘区精神卫生中心精神科山东济南250200 重庆市武隆区人民医院急诊科重庆408500

目的探究自服农药及药物中毒患者躯体化障碍发生情况及其与焦虑、抑郁的相关性,改善患者生存和生活质量。方法2019年2月—2020年6月,以某综合医院220例自服农药及药物而急性中毒的患者为研究对象,应用《躯体化症状自评量表》(Self-Ratin... 详细信息

目的探究自服农药及药物中毒患者躯体化障碍发生情况及其与焦虑、抑郁的相关性,改善患者生存和生活质量。方法2019年2月—2020年6月,以某综合医院220例自服农药及药物而急性中毒的患者为研究对象,应用《躯体化症状自评量表》(Self-Rating Somatic Symptom,SSS)评估研究对象的躯体化障碍情况,应用《广泛性焦虑障碍量表》(Generalized Anxiety Disorder,GAD-7)和《抑郁自评量表》(Patient Health Questionnaire,PHQ-9)分析研究对象的焦虑、抑郁情况,并分析其间的相关性。结果220例患者中存在躯体化障碍者198例,检出率为90.0%。仅存在1种躯体化症状的患者有28人(占14.1%),而存在2种、3种甚至3种以上症状的患者分别有35人(占17.7%)、56人(占28.3%)、79人(占39.9%)。在198例躯体化障碍患者中检出有焦虑症状120例,检出率为60.6%;抑郁108例,检出率为54.5%。两者同时检出者48例,而整体阳性检出率(焦虑或抑郁任一项检出人数占比)为90.9%。女性整体阳性检出率高于男性,已婚组最低,学历越高检出率也越低(P<0.05)。有序变量多组独立样本的秩和检验结果显示:随着患者躯体化障碍程度的加深,中度、重度焦虑、抑郁的检出率以及焦虑合并抑郁的检出率都相应升高(P<0.05)。结论存在躯体化障碍的患者更易出现情绪障碍。应加强对自服农药及药物而中毒的患者躯体化症状及心理障碍的认识,及时给予相应的心理干预,减少患者自杀风险。

关键词：自服药物自服农药自杀躯体化障碍焦虑抑郁

CuSx-mediated two reaction systems enable biomimetic photocatalysis in CO_(2) reduction with visible light

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Journal of Energy Chemistry 2022年第2期31卷 497-504页

作者： Ling-Xiang Wang Zhi-Qiang Wang Liang Wang Zhiyuan Yang Qiuyan Zhu Yifeng Liu Wei Fang xue-Qing gong Yuefeng Liu Xiaolong Liu Feng-Shou Xiao Key Laboratory of Applied Chemistry of Zhejiang Province Department of ChemistryZhejiang UniversityHangzhou 310028ZhejiangChina Key Lab of Biomass Chemical Engineering of Ministry of Education College of Chemical and Biological EngineeringZhejiang UniversityHangzhou 310027ZhejiangChina Key Laboratory for Advanced Materials and Joint International Research Laboratory for Precision Chemistry and Molecular Engineering Feringa Nobel Prize Scientist Joint Research CenterCentre for Computational Chemistry and Research Institute of Industrial CatalysisSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China Dalian National Laboratory for Clean Energy(DNL) Dalian Institute of Chemical Physics(DICP)Chinese Academy of ScienceDalian 116023LiaoningChina State Key Laboratory of Optoelectronic Materials and Technologies School of MaterialsSun Yat-Sen UniversityGuangzhou 510275GuangdongChina

The performances of heterogeneous catalysts can be effectively improved by optimizing the catalysts via appropriate structure design.Herein,we show that the catalysis of cuprous sulfide can be boosted by constructing the hybrid structure with Cu_(2)S nanoparticles on amorphous CuSx matrix(Cu_(2)S/CuSx).In the photocatalytic CO_(2) reduction under visible light irradiation,the Cu_(2)S/CuSx exhibited a CO production rate at 4.0μmol h-1 that is 12-fold higher than that of the general Cu_(2)S catalyst.Further characterizations reveal that the Cu_(2)S/CuSx has two reaction systems that realize the biomimetic catalysis,involving in the light reaction on the Cu_(2)S nanoparticle-CuSx matrix heterojunctions for proton/electron production,and the dark reaction on the defect-rich CuSx for CO_(2) reduction.The CuSx matrix could efficiently activate CO_(2) and stabilize the split hydrogen species to hinder undesired hydrogen evolution reaction,which benefits the proton-electron transfer to reduce CO_(2),a key step for bridging the two reaction systems.

关键词： CO_(2) Photoreduction Bifunctional catalyst Proton-coupled electron transfer

Theoretical Studies on the Thermodynamic Properties and Detonation Performances of Bicyclic Nitramines:TNAD Isomers

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Chinese Journal of Structural Chemistry 2006年第11期25卷 1309-1320页

作者： QIU Ling XIAO He-Ming gong xue-Dong JU xue-Hai Institute for Computation in Molecular and Material Science School of Chemical Engineering Nanjing University of Science and Technology Nanjing 210094 China

Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investigate the low sensitive explosive trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin （TNAD） and its seven bicyclic isomers. Their molecular geometries, electronic structures, thermodynamic properties, and detonation performances were predicted and compared. The relationships between structures and various properties were discussed in detail. The calculated results agree well with the available experimental data, and suggest that some compounds may be novel potential candidates of high energy density materials （HEDMs） with performances better than TNT （2,4,6-trinitrotoluene） and similar to RDX （1,3,5-trinitro-1,3,5-triazacyclohexane）.

关键词： bicyclic nitramine Hartree-Fock method MP2 method density functional theory thermodynamic properties detonation performances

A DFT study of the CO adsorption and oxidation at ZnO surfaces and its implication for CO detection

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Chinese Chemical Letters 2020年第6期31卷 1674-1679页

作者： Zibin Ni Shenyuan Bao xue-Qing gong Key Laboratory for Advanced Materials Centre for Computational Chemistry and Research Institute of Industrial CatalysisSchool of Chemistry&Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China

Recently,ZnO-based gas sensors have been successfully fabricated and widely studied for their excellent sensitivity and selectivity,especially in CO detection.However,detailed explorations of their mechanisms are rather limited.Herein,aiming at clarifying the sensing mechanism,we carried out density functional theory(DFT)calculations to track down the CO adsorption and oxidation on the ZnO(1010)and(1120)surfaces.The calculated results show that the lattice O of ZnO(1010)is more reactive than that of ZnO(1120)for CO oxidation.From the calculated energetics and structures,the main reaction product on both surfaces can be determined to be CO2 rather than carbonate.Moreover,the surface conductivity changes during the adsorption and reaction processes of CO were also studied.For both ZnO(1010)and(1120),the conductivity would increase upon CO adsorption and decrease following CO oxidation,in consistence with the reported experimental results.This work can help understand the origins of ZnO-based sensors’performances and the development of novel gas sensors with higher sensitivity and selectivity.

关键词： Density functional theory ZnO Gas sensor CO oxidation Surface conductivity

Cervical aortic arch with aneurysm formation and an anomalous right subclavian artery and left vertebral artery:A case report

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World Journal of Clinical Cases 2022年第10期10卷 3291-3296页

作者： Yao-Kun Wu Qi Mao Mao-Ting Zhou Ning Liu Xi Yu Jin-Cheng Peng Yun-Yun Tao xue-Qin gong Lin Yang Xiao-Ming Zhang Medical Imaging Key Laboratory of Sichuan Province Nanchong 637000Sichuan ProvinceChina Medical Research Center Department of RadiologyThe Affiliated Hospital of North Sichuan Medical CollegeNanchong 637000Sichuan ProvinceChina

BACKGROUND A cervical aortic arch(CAA)refers to a high-riding aortic arch(AA)that often extends above the level of the clavicle.This condition is very rare,with an incidence of less than 1/10000.CASE SUMMARY A 29-year-old woman was admitted to the otolaryngology department of our hospital for repeated bilateral purulent nasal discharge for the prior 3 mo.The patient was diagnosed with chronic sinusitis and chronic rhinitis at admission.A preoperative noncontrast chest computed tomography scan showed a high-riding,tortuous AA extending to the mid-upper level of the first thoracic vertebra with local cystic dilatation.A further computed tomography angiography examination showed that the brachiocephalic trunk,left common carotid artery,left vertebral artery(LVA)(slender),and left subclavian artery sequentially branched off of the aorta from the proximal end to the distal end of the AA.The proximal end of the right subclavian artery(RSCA)was tortuous and dilated.The AA showed tumorlike local expansion,with a maximum diameter of approximately 4 cm.After consultation with the department of cardiac macrovascular surgery,the patient was diagnosed with left CAA with aneurysm formation and an anomalous RSCA and LVA and was transferred to that department.The patient underwent AA aneurysm resection and artificial blood vessel replacement under general anesthesia and cardiopulmonary bypass.No abnormality was found during the 2-mo follow-up after discharge.CONCLUSION A CAA is a rare congenital anomaly of vascular development.The present unique case of CAA with aneurysm formation and an anomalous RSCA and LVA enriches existing CAA data.

关键词： Cervical aortic arch Aortic aneurysm Aortic anomaly Computed tomography angiography Haughton classification Case report

Synergistic Promotion of Electrical, Mechanical and Thermal Properties for Silicone Rubber-based Field Grading Material via Compound Modification

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CSEE Journal of Power and Energy Systems 2024年第1期10卷 337-350页

作者： Jiale Wu Yangzhi gong Peiqi Xiong Zexi Xing Xiaofeng xue Xiao Yang Boyang Shen Xingming Bian State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources North China Electric Power University102206 BeijingChina State Grid Fuzhou Electric Power Supply Company Fuzhou 350009Fujian ProvinceChina Electrical Engineering Division University of CambridgeCambridge CB30FAUK

Use of nonlinearconductive SiC/silicone rubber(SR)field grading material(FGM)can improve the local field concentration of composite insulators.Adding large volume fraction and large-size SiC particles(SiCp)into SR can obtain a good field grading effect,but it is accompanied by the deterioration of mechanical properties.Compounding SiC with different shapes can solve this contradiction.By incorporating one-dimensional SiC whiskers(SiCw)to synergize with granular SiCp,SiC/SR FGM with better field-dependent conductivity,mechanical properties and thermal conductivity than large-size SiCp and large volume fraction filling case can be obtained by using smaller size SiCp and lower filling contents.The simulations of 500 kv line insulators show that the modified SiC/SR FGM can reduce the maximum field strength along the insulator surface and at sheath-core rod interfaces by 55%and 71.4%,respectively.The combined application of FGM and grading ring can achieve a complementary effect.Using FGM to partially replace the role of the grading rings,the field strength indicators can still meet the operational requirements after the tube radius and shielding depth of the grading rings at both ends are reduced by 36.2%and 40%separately,which is a benefit to alleviating the problems of high weight and large volume faced by traditional field grading methods.

关键词： Compound modification electric field regulation field grading material field-dependent conductivity mechanical properties thermal conductivity

情绪调节自我效能感在ICU护士叙事能力与反刍性沉思的中介效应分析

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护理学报 2024年第1期31卷 17-21页

作者：黄文嫣宋玲花廖少娜龚雪杨晨宋慧娟南方医科大学南方医院护理部广东广州510515 南方医科大学护理学院广东广州510515 高安市人民医院江西高安330800

目的探讨情绪调节自我效能感在ICU护士叙事能力对反刍性沉思影响机制中的中介作用。方法采用便利抽样法,选取2022年6—9月广东省34所三级甲等医院和7所二级甲等医院的472名ICU护士,采用一般资料问卷、事件相关性反刍性沉思量表、医学叙... 详细信息

目的探讨情绪调节自我效能感在ICU护士叙事能力对反刍性沉思影响机制中的中介作用。方法采用便利抽样法,选取2022年6—9月广东省34所三级甲等医院和7所二级甲等医院的472名ICU护士,采用一般资料问卷、事件相关性反刍性沉思量表、医学叙事能力量表和情绪调节自我效能感问卷对其进行调查,采用SPSS 25.0检验中介效应。结果本组ICU护士叙事能力总分为143.00(130.25,155.00)分,反刍性沉思总分为25.00(20.00,36.00)分,情绪调节自我效能感总分为45.00(39.00,48.00)分。叙事能力与侵入性反刍性沉思呈负相关(rs=-0.121,P<0.01);叙事能力与情绪调节自我效能感呈正相关(rs=0.490,P<0.001);叙事能力可正向预测情绪调节自我效能感(β=0.186,P<0.001);情绪调节自我效能感可负向预测反刍性沉思(β=-0.423,P<0.001);情绪调节自我效能感在叙事能力与反刍性沉思之间起遮掩作用,间接效应值为-0.079,占直接效应的85.9%。结论叙事能力对反刍性沉思有直接预测作用,情绪调节自我效能感在叙事能力和反刍性沉思之间发挥遮掩效应。建议护理管理者加强培养ICU护士的叙事能力,提高情绪调节自我效能感,减少压力事件带来的负性反刍。

关键词： ICU护士叙事能力反刍性沉思情绪调节自我效能感遮掩效应

Characterizing the Microenvironment Surrounding Phosphorylated Protein Sites

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Genomics, Proteomics & Bioinformatics 2005年第4期3卷 213-217页

作者： Shi-Cai Fan xue-gong Zhang The Key Laboratory of the Ministry of Education for Bioinformatics Department of Automation Tsinghua University Beijing 100084 China.

Protein phosphorylation plays an important role in various cellular processes. Due to its high complexity, the mechanism needs to be further studied. In the last few years, many methods have been contributed to this field, but almost all of them investigated the mechanism based on protein sequences around protein sites. In this study, we implement an exploration by characterizing the microenvironment surrounding phosphorylated protein sites with a modified shell model, and obtain some significant properties by the rank-sum test, such as the lack of some classes of residues, atoms, and secondary structures. Furthermore, we find that the depletion of some properties affects protein phosphorylation remarkably. Our results suggest that it is a meaningful direction to explore the mechanism of protein phosphorylation from microenvironment and we expect further findings along with the increasing size of phosphorylation and protein structure data.

关键词： protein phosphorylation microenvironment modified shell model rank-sum test