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Spectroscopic Properties and Judd-Ofelt Theory Analysis of Er^(3+)-Doped Heavy Metal Oxyfluoride Silicate Glass 被引量:3
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作者 徐时清 杨中民 +3 位作者 戴世勋 张军杰 胡丽丽 姜中宏 《Journal of Rare Earths》 SCIE EI CAS CSCD 2004年第3期375-380,共6页
Er^(3+)-doped heavy metal oxyfluoride silicate glass was fabricated and characterized, and the absorption spectrum and fluorescence spectrum of the glass were studied. The Judd-Ofelt intensity parameters Ω_t (t =2, ... Er^(3+)-doped heavy metal oxyfluoride silicate glass was fabricated and characterized, and the absorption spectrum and fluorescence spectrum of the glass were studied. The Judd-Ofelt intensity parameters Ω_t (t =2, 4, 6), spontaneous transition probability, fluorescence branching ratio and radiative lifetime of each energy levels for Er^(3+) were calculated by Judd-Ofelt theory, and stimulated emission cross-section of (()~4I_(13/2))→(()~4I_(15/2)) transition was calculated by McCumber theory. The results show that fluorescence full width at half maximum and stimulated emission cross-section of Er^(3+)-doped heavy metal oxyfluoride silicate glass are broad and large, respectively. Compared with other host glasses, the gain bandwidth property of Er^(3+)-doped heavy metal oxyfluoride silicate glass is close to those of tellurite and bismuth glasses, and has advantage over those of silicate, phosphate and germante glasses. 展开更多
关键词 inorganic nonmetallic materials heavy metal oxyfluoride silicate glass Er^(3+) ion spectroscopic properties judd-ofelt theory rare earths
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大功率风机主轴滑动轴承研究现状及发展趋势
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作者 朱才朝 张荣华 +2 位作者 宋朝省 谭建军 杨亮 《中国机械工程》 EI CAS CSCD 北大核心 2024年第10期1711-1721,共11页
风电机组大型化步伐加快,核心零部件的可靠性对风机运行的影响越来越大。滑动轴承具有高承载、长寿命、易维护、可扩展、小体积等优点,对风机主轴承关键零部件的国产安全可靠替代水平提高具有显著作用和很大潜力。分析了大功率风机主轴... 风电机组大型化步伐加快,核心零部件的可靠性对风机运行的影响越来越大。滑动轴承具有高承载、长寿命、易维护、可扩展、小体积等优点,对风机主轴承关键零部件的国产安全可靠替代水平提高具有显著作用和很大潜力。分析了大功率风机主轴滚动轴承存在的问题与主轴应用滑动轴承的优势,并详细论述了风机主轴滑动轴承设计、材料、润滑、试验验证等多方面的技术方法和应用现状,总结了大功率风机主轴滑动轴承存在的问题及未来的发展趋势,为大功率风电主轴承数字化设计与产业发展提供参考。 展开更多
关键词 滑动轴承 构型设计 润滑理论 材料改性 轴承试验 风机主轴
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结合未知类特征生成与分类得分修正的SAR目标开集识别方法
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作者 陈健 雍奇锋 +1 位作者 杜兰 尹林伟 《电子与信息学报》 EI CAS CSCD 北大核心 2024年第10期3890-3907,共18页
现有合成孔径雷达(SAR)目标识别方法大多局限于闭集假定,即认为训练模板库内训练目标类别包含全部待测目标类别,不适用于库内已知类和库外未知新类目标共存的真实开放识别环境。针对训练模板库目标类别非完备情况下的SAR目标识别问题,... 现有合成孔径雷达(SAR)目标识别方法大多局限于闭集假定,即认为训练模板库内训练目标类别包含全部待测目标类别,不适用于库内已知类和库外未知新类目标共存的真实开放识别环境。针对训练模板库目标类别非完备情况下的SAR目标识别问题,该文提出一种结合未知类特征生成与分类得分修正的SAR目标开集识别方法。该方法在利用已知类学习原型网络保证已知类识别精度的基础上结合对潜在未知类特征分布的先验认知,生成未知类特征更新网络,进一步保证特征空间中已知类、未知类特征的鉴别性。原型网络更新完成后,所提方法挑选各已知类边界特征,并计算边界特征到各自类原型的距离(极大距离),通过极值理论对各已知类极大距离进行概率拟合确定了各已知类最大分布区域。测试阶段在度量待测样本特征与各已知类原型距离预测闭集分类得分的基础上,计算了各距离在对应已知类极大距离分布上的概率,并修正闭集分类得分,实现了拒判概率的自动确定。基于MSTAR实测数据集的实验结果表明,所提方法能够有效表征真实未知类特征分布并提升网络特征空间已知类与未知类特征的鉴别性,可同时实现对库内已知类目标的准确识别和对库外未知类新目标的准确拒判。 展开更多
关键词 SAR目标识别 开集识别 未知类特征生成 极值理论 分类得分修正
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矩阵理论在改性胶粘剂制备与设计中的应用研究
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作者 张晓卫 李科 《粘接》 CAS 2024年第5期61-64,共4页
基于矩阵理论对酚醛树脂胶粘剂中苯酚进行了木质素替代和酚化改性处理,研究了不同木质素对苯酚替代料对胶粘材料物性的影响,考察了酚化木质素基酚醛树脂胶粘剂的物理性能并与标准GB/T14732、GB/T 9846.3进行了对照。结果表明,酚化处理... 基于矩阵理论对酚醛树脂胶粘剂中苯酚进行了木质素替代和酚化改性处理,研究了不同木质素对苯酚替代料对胶粘材料物性的影响,考察了酚化木质素基酚醛树脂胶粘剂的物理性能并与标准GB/T14732、GB/T 9846.3进行了对照。结果表明,酚化处理后木质素酚醛树脂胶粘剂的-COOH含量和脂肪族羟基含量相对有所减小,而总酚羟基含量和活性点含量有所增加。与GB/T 14732-2017标准要求进行对比,不同KL、F1、F2和F3替代率的木质素酚醛树脂胶粘剂的pH值、固含量、游离酚含量和胶接强度满足标准要求,而游离醛含量和甲醛释放量不满足标准要求;F3替代率为15%~35%的胶粘剂的游离醛含量和甲醛释放量不满足标准要求,F3替代率为5%的胶粘剂的游离醛含量和甲醛释放量满足标准要求。PF、PKLPF、PF1-LPF、PF2-LPF和PF3-LPF的游离醛含量、甲醛释放量和胶接强度满足标准要求。 展开更多
关键词 矩阵理论 酚醛树脂 木质素 酚化改性 胶粘剂 性能
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回应生活需求的居家适老化改造设计研究 以北京市某住宅改造实践为例
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作者 郑远伟 陆静 丁剑秋 《时代建筑》 2024年第2期44-49,共6页
文章基于"个人-环境"匹配理论辨析了居家适老化改造的目标和特征,结合实践案例阐述了如何通过物理环境和情感两个层面的适老化设计回应老年人多样化的生活需求,并在此基础上从关注老年群体的多样性、老化过程的阶段性、适老... 文章基于"个人-环境"匹配理论辨析了居家适老化改造的目标和特征,结合实践案例阐述了如何通过物理环境和情感两个层面的适老化设计回应老年人多样化的生活需求,并在此基础上从关注老年群体的多样性、老化过程的阶段性、适老改造的复杂性等维度对现有实践提出优化建议. 展开更多
关键词 居家适老化改造 居家养老 "个人-环境"匹配理论 老年人住房 老年人 改造实践
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Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries:A review
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作者 Gwangeon Oh Junghoon Kim +4 位作者 Shivam Kansara Hyokyeong Kang Hun-Gi Jung Yang-Kook Sun Jang-Yeon Hwang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第6期627-662,I0015,共37页
In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na^(+)storage by combining structural engineering and electrolyte modifications.We integrated experimental data and density functional t... In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na^(+)storage by combining structural engineering and electrolyte modifications.We integrated experimental data and density functional theory(DFT)in sodium-ion battery(SIB)research to refine the atomic arrangements and crystal lattices and introduce substitutions and dopants.These changes affect the lattice stability,intercalation,electronic and ionic conductivities,and electrochemical performance.We unraveled the intricate structure-electrochemical behavior relationship by combining experimental data with computational models,including first-principles calculations.This holistic approach identified techniques for optimizing PB and Prussian blue analog(PBA)structu ral properties for SIBs.We also discuss the tuning of electrolytes by systematically adjusting their composition,concentration,and additives using a combination of molecular dynamics(MD)simulations and DFT computations.Our review offers a comprehensive assessment of strategies for enhancing the electrochemical properties of PB and PBAs through structural engineering and electrolyte modifications,combining experimental insights with advanced computational simulations,and paving the way for next-generation energy storage systems. 展开更多
关键词 Prussian blue analogs(PBAs) Sodium ion batteries(SIBs) Structural engineering Electrolyte modifications Experiments Density functional theory(DFT)
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聚丙烯成核剂的开发与进展
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作者 张咪 林福华 《塑料》 CAS CSCD 北大核心 2024年第5期108-112,共5页
聚丙烯(PP)是一种典型的半结晶热塑性聚合物,由于PP熔体的结晶速率较慢,易形成较大尺寸的球晶,其制品的光泽度和透明性较差,限制了PP在透明包装和日用品等领域的发展。目前,主要通过改变PP晶型的结晶行为达到改性PP的目的;而成核剂与PP... 聚丙烯(PP)是一种典型的半结晶热塑性聚合物,由于PP熔体的结晶速率较慢,易形成较大尺寸的球晶,其制品的光泽度和透明性较差,限制了PP在透明包装和日用品等领域的发展。目前,主要通过改变PP晶型的结晶行为达到改性PP的目的;而成核剂与PP共混改性在保留了PP原有特点的同时,透明性济表面光泽度均得到明显改善,为PP改性常用的方法。基于此,总结了PP结晶的机理,并且,综述了目前PP成核剂的研究现状,涉及的α成核剂种类包括无机类、枞酸类、环状羧酸盐类、山梨醇缩醛类及磷酸酯盐类成核剂;β成核剂种类包括稠环类、二元羧酸盐类、酰胺类、稀土类成核剂及复配型成核剂。 展开更多
关键词 聚丙烯 成核剂 结晶理论 改性 应用性能
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基于Pt-C_(3)N传感器的变压器油中溶解气体的吸附性能研究
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作者 贾东明 韩晓昆 +2 位作者 董翔 衣书伟 郭祥阳 《智慧电力》 北大核心 2024年第4期40-46,61,共8页
变压器的在线监测技术是全球能源互联网建设的重要保障,而变压器油中溶解气体的诊断被视为变压器故障的有效判据。采用密度泛函理论方法模拟了6种油中溶解气体在铂修饰的C3N纳米薄片的吸附过程,通过能带结构、态密度、差分电荷密度的计... 变压器的在线监测技术是全球能源互联网建设的重要保障,而变压器油中溶解气体的诊断被视为变压器故障的有效判据。采用密度泛函理论方法模拟了6种油中溶解气体在铂修饰的C3N纳米薄片的吸附过程,通过能带结构、态密度、差分电荷密度的计算揭示相关的吸附和传感机理。结果表明铂修饰可以显著增强C3N纳米薄片的气敏响应能力,尤其是对CO和C_(2)H_(2)的捕捉能力,这主要归因于掺杂金属颗粒的d轨道电子层贡献。铂修饰C3N纳米薄片对变压器油中溶解气体的吸附能力排序为CO>C_(2)H_(2)>C_(2)H_(4)>H_(2)>CO_(2)>CH_(4)。吸附底物的电子特性发生较大变化。该研究为开发用于检测变压器油中溶解气体的高性能气敏传感器提供了理论基础。 展开更多
关键词 油中溶解气体 C_(3)N纳米薄片 表面改性 气体吸附 密度泛函理论
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论信托变更规则的重构
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作者 孙毅杰 《安徽警官职业学院学报》 2024年第2期13-17,42,共6页
我国《信托法》中所规定的信托变更权虽然形式上参照了民法的情事变更原则,但事实上信托领域更注重的是受益人的利益而非交易公平。在体系完整性方面,除了信托管理方法、受托人、受益人这三项以外,其他变更规则都缺乏明文规定。在未来... 我国《信托法》中所规定的信托变更权虽然形式上参照了民法的情事变更原则,但事实上信托领域更注重的是受益人的利益而非交易公平。在体系完整性方面,除了信托管理方法、受托人、受益人这三项以外,其他变更规则都缺乏明文规定。在未来《信托法》修法之际,应制定统一的信托的变更规则,辅以我国特殊国情下的规定,形成完整的信托变更体系。同时在法律条文上应加强受托人的救济方式,解决受托人目前无法申请退出、改变信托的困境。 展开更多
关键词 信托的变更 情事变更原则 受托人权利
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基于密度泛函理论的Si修饰AlN单层电子和光学性质分析
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作者 吴家隐 梁同乐 《长江信息通信》 2024年第7期5-7,共3页
利用密度泛函理论,研究了Si修饰AlN单层的电子结构及光学特性。计算结果发现,Si修饰会在费米能级附近产生了新的杂质能级,导致禁带宽度从2.894 eV降低到0.944 eV,使得价带电子更容易跃迁到导带。同时,Si修饰还使得AlN单层的能带出现自... 利用密度泛函理论,研究了Si修饰AlN单层的电子结构及光学特性。计算结果发现,Si修饰会在费米能级附近产生了新的杂质能级,导致禁带宽度从2.894 eV降低到0.944 eV,使得价带电子更容易跃迁到导带。同时,Si修饰还使得AlN单层的能带出现自旋劈裂,电子态密度曲线自旋向上和自旋向下不对称,表明体系由本征非磁性向Si修饰磁性的转变。这是由于Si元素在费米能级附近引入了多个不对称的自旋向上和自旋向下的态密度峰所致。光学特性计算结果表明,AlN单层的吸收波长阈值本征态下处于紫外光区,在修饰Si后红移到可见光区。研究结果表明,Si修饰的AlN单层可以利用可见光波段,提高其在光催化中的效率,并有望用于制作可见光波段响应的光电传感器件和自旋电子学器件。 展开更多
关键词 氮化铝 修饰 密度泛函理论 二维材料
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Thermal stability and Judd-Ofelt analysis of optical properties of Er^(3+)-doped tellurite glasses
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作者 任芳 梅宇钊 +2 位作者 高超 朱立刚 卢安贤 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第8期2021-2026,共6页
Er3+-doped TeO2-ZnO-Na2O-B2O3-GeO2 (TZNBG) glasses were prepared by melt-quenching method. Differential scanning calorimetry (DSC) and thermal mechanical analysis (TMA) were used to calculate thermal parameters... Er3+-doped TeO2-ZnO-Na2O-B2O3-GeO2 (TZNBG) glasses were prepared by melt-quenching method. Differential scanning calorimetry (DSC) and thermal mechanical analysis (TMA) were used to calculate thermal parameters: crystallization temperature (Tx), glass transition temperature (Tg) and thermal expansion (α). Besides, Judd-Ofelt theory is applied to analyzing absorption spectra. Intensity parameters -λ (λ=2, 4, 6), transition probabilities Aed, radiative lifetime τi, and branching ratios β of Er3+ transitions were obtained. Emission cross-section σemis of 4I13/2→4I15/2 transition of Er3+ was calculated according to the theory of McCumber. All of the parameters indicate that the thermal stability and optical properties of Er3+-doped TZNBG glasses are improved effectively. 展开更多
关键词 tellurite glasses thermal stability judd-ofelt theory spectroscopic properties
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Distributions of Sr and Fe and their influence on modification of hypoeutectic Al-Si alloy 被引量:3
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作者 Tu Lan Jian-guo Li 《China Foundry》 SCIE 2016年第2期85-92,共8页
The influence of cooling rate and Fe-containing phases on Sr-modification of Si phases in hypoeutectic Al-Si alloys, a problem with great industrial importance, was investigated. The microstructures of samples were ex... The influence of cooling rate and Fe-containing phases on Sr-modification of Si phases in hypoeutectic Al-Si alloys, a problem with great industrial importance, was investigated. The microstructures of samples were examined using scanning electron microscopy(SEM) with energy-dispersive X-ray spectroscopy(EDX). A new method of electron probe microanalysis(EPMA) map scanning was used to analyze the Sr distribution, which gave quantitative results covering more Si particles. EPMA map scanning, together with SEM with EDX, was also used in analyzing the distribution of Fe phases. Results show that Fe-containing phase was related to the unmodified Si particles in samples with partial modification failure and the plate-like Si phases in samples without modification failure. Such a relationship was further confirmed by the microstructure observation.In conclusion, a partial failure of Sr-modification can be caused by both slow cooling rate and Fe-containing phases. 展开更多
关键词 Al-Si Alloys cooling rate modification theory Sr segregation Fe-contained phases
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MESHING THEORY AND DESIGN METHOD OF NEW SILENT CHAIN AND SPROCKET 被引量:16
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作者 MENG Fanzhong FENG Zengming CHU Yaxu 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2006年第3期425-427,共3页
Based on the study of the meshing theory of a new silent chain and sprockets, and the rolling cutting theory of sprocket and hob, the harmonious relations of dominating dimensions among the new silent chain, sprocket ... Based on the study of the meshing theory of a new silent chain and sprockets, and the rolling cutting theory of sprocket and hob, the harmonious relations of dominating dimensions among the new silent chain, sprocket and hob is build, the meshing conditions are expatiated, and the resolved expression, which can instruct design and calculation, is educed. The tests show that the meshing design method is feasible. 展开更多
关键词 New silent chain Meshing theory Sprocket Involute tooth Sprocket hob modification coefficient
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Fluorescence and Judd-Ofelt analysis of rare earth complexes with maleic anhydride and acrylic acid 被引量:3
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作者 温世鹏 张小萍 +2 位作者 胡水 张立群 刘力 《Journal of Rare Earths》 SCIE EI CAS CSCD 2008年第6期787-791,共5页
Two kinds of Eu-complexes, Eu(TTA)2(Phen)(AA) and Eu(TTA)2(Phen)(MA) (HTTA=2-Thenoyltrifluoroacetone, Phen=1,10- phenanthroline, AA=acrylic acid, MA=Maleic anhydride), which combined the excellent fluore... Two kinds of Eu-complexes, Eu(TTA)2(Phen)(AA) and Eu(TTA)2(Phen)(MA) (HTTA=2-Thenoyltrifluoroacetone, Phen=1,10- phenanthroline, AA=acrylic acid, MA=Maleic anhydride), which combined the excellent fluorescence properties of Eu(TTA)2(Phen)(H2O) and the reactivity of acrylic acid and maleic anhydride with radicals, were synthesized. The two complexes were characterized by elemental analysis, infrared (IR) spectra, and X-ray photoelectron spectroscopy (XPS). Based on the data shown from the fluorescent spectra of the Eu-MA and Eu-AA complexes, the Ωλ (λ=2 and 4) experimental intensity parameters were calculated. The results demonstrated that the Ω2 intensity parameters for the two complexes were smaller than those for the Eu(TTA)2(Phen)(H2O) complex, indicating that a less symmetrical chemical environment existed in the complexes. It implied that the radiative efficiency of the ^5D0 of these two complexes could be enhanced by ligand of MA and AA, respectively. The luminescent lifetime of the Eu-AA (r=-7.26×10^-4 s) or Eu-MA complex (r=-8.12×10^-4 s) was higher than that of the Eu(TTA)2(Phen)(H2O) complex, which was attributed to the substitution of the water molecule (H2O) in Eu(TTA)2(Phen)(H2O) by the MA or AA ligand. 展开更多
关键词 organic ligands XPS spectra judd-ofelt theory rare earths
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Chinese Idiom Modifications Processing
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作者 申仙慧 《海外英语》 2011年第9X期368-368,370,共2页
Relevance theory provides a standard convincing pragmatic scope for human's cognitive nature,it can well interpret the way we acquire knowledge of the familiar/unfamiliar world.This paper aims to extend the applic... Relevance theory provides a standard convincing pragmatic scope for human's cognitive nature,it can well interpret the way we acquire knowledge of the familiar/unfamiliar world.This paper aims to extend the application of the relevance theory and conceptual metaphor theory to phraseological units processing by adult users in their native language. 展开更多
关键词 CHINESE IDIOM modifICATION RELEVANCE theory CONCEPTUAL METAPHOR
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Crystal growth,spectral properties and Judd-Ofelt analysis of Pr:CaF_(2)-YF_(3)
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作者 Jie Tian Xiao Cao +7 位作者 Wudi Wang Jian Liu Jianshu Dong Donghua Hu Qingguo Wang Yanyan Xue Xiaodong Xu Jun Xu 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第10期624-629,共6页
The 0.6 at.%Pr^(3+)-doped CaF_(2)-YF_(3)crystal was successfully grown by the temperature gradient technique(TGT).X-ray diffraction analysis showed that the grown crystal still had cubic structure.The absorption spect... The 0.6 at.%Pr^(3+)-doped CaF_(2)-YF_(3)crystal was successfully grown by the temperature gradient technique(TGT).X-ray diffraction analysis showed that the grown crystal still had cubic structure.The absorption spectrum,emission spectrum,Judd-Ofelt analysis and fluorescence decay curve at room temperature were discussed.The fluorescence lifetime of Pr:CaF_(2)-YF_(3)crystal was 45.46µs,and theσem·τof ^(3)P0→^(3)H_(6) and ^(3)P0→^(3)F_(2) transitions were calculated to be 80.92×10^(−20) cm^(2)·µs and 388.7×10^(−20) cm^(2)·µs,respectively.The FWHMs are 20.1 nm and 6.8 nm,which are higher than those of Pr:LiYF_(4),Pr:LiLuF_(4),Pr:LiGdF_(4) and Pr:BaY_(2)F_(8) crystals.The results show that the Pr:CaF_(2)-YF_(3)crystal is expected to achieve 605 nm orange light and 642 nm red light laser operation. 展开更多
关键词 CaF2-YF3 crystal growth spectral property judd-ofelt theory
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New Evidence, Conditions, Instruments &Experiments for Gravitational Theories
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作者 Benjamin T. Solomon 《Journal of Modern Physics》 2013年第8期183-196,共14页
Two significant findings compel a rethink of physical theories. First, using a 7-billion-year-old gamma-ray burst, Nemiroff (2012) showed that quantum foam could not exists. And second, Solomon (2011) showed that grav... Two significant findings compel a rethink of physical theories. First, using a 7-billion-year-old gamma-ray burst, Nemiroff (2012) showed that quantum foam could not exists. And second, Solomon (2011) showed that gravitational acceleration is not associated with the gravitating mass, that gravitational acceleration g is determined solely by τ the change in time dilation over a specific height multiplied by c2 or g = τc2. Seeking consistency with Special Theory of Relativity, as means to initiate this rethink, this paper examines 12 inconsistencies in physical theories that manifest from empirical data. The purpose of this examination is to identify how gravitational theories need to change or be explored, to eliminate these 12 inconsistencies. It is then proposed that spacetime is much more sophisticated than just a 4-dimensional continuum. And, that the Universe consists of at least two layers or “kenos” (Greek for vacuous), the 4-dimensional kenos, spacetime (x, y, z, t) and the 3-dimensional kenos, subspace (x, y, z) that are joined at the space coordinates (x, y, z). This explains why electromagnetic waves are transverse, and how probabilities are implemented in Nature. This paper concludes by proposing two new instruments and one test, to facilitate research into gravitational fields, the new torsion-, tension- and stress-free near field gravity probe, the gravity wave telescope, and a non-locality test. 展开更多
关键词 RELATIVITY Special theory of RELATIVITY General theory of RELATIVITY Entanglement Baking Bread Transverse WAVE Electromagnetism Separation Vectors Gamma Ray Burst Quarks GRAVITY modification Exotic Matter Photons Strings Shielding CLOAKING INVISIBILITY Near Field GRAVITY Probe WAVE Function Gaussian
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基于密度泛函理论的氢氧化镁(101)表面改性机理研究 被引量:3
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作者 李立清 周润 +5 位作者 龙慧婷 孔会民 邹来禧 罗仙平 邵羽南 杨国飞 《有色金属科学与工程》 CAS 北大核心 2023年第4期447-453,共7页
近年来,氢氧化镁已广泛应用于制备阻燃材料,但其产品存在表面极性高、易团聚、不易与高分子材料相容等不足。本研究基于密度泛函理论(DFT)的理论计算,对常用改性剂(油酸、硅烷偶联剂G-570(γ-甲基丙烯酰氧基丙基三甲氧基硅烷)以及甲基... 近年来,氢氧化镁已广泛应用于制备阻燃材料,但其产品存在表面极性高、易团聚、不易与高分子材料相容等不足。本研究基于密度泛函理论(DFT)的理论计算,对常用改性剂(油酸、硅烷偶联剂G-570(γ-甲基丙烯酰氧基丙基三甲氧基硅烷)以及甲基丙烯酸甲酯(MMA))在氢氧化镁(101)表面的吸附情况进行了模拟,研究了改性剂对氢氧化镁表面的改性机理。吸附能、态密度、差分电荷密度和Mulliken布居电荷等参数的分析结果表明,3种改性剂分子中油酸的吸附能最低,可在氢氧化镁(101)表面稳定吸附,并且吸附的油酸与氢氧化镁(101)表面之间有明显电荷转移,形成Mg-O相互作用,而这种相互作用正是氢氧化镁表面改性的关键。本研究为提高氢氧化镁阻燃材料的性能提供了有价值的理论指导。 展开更多
关键词 密度泛函理论 吸附 氢氧化镁 改性机理 油酸 Γ-甲基丙烯酰氧基丙基三甲氧基硅烷 甲基丙烯酸甲酯
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有机修饰二氧化硅包覆型铝颜料的制备 被引量:4
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作者 杨林燕 张舜 《涂料工业》 CAS CSCD 北大核心 2023年第7期48-51,共4页
采用梳状酰胺改性苯乙烯-马来酸酐共聚物对二氧化硅包覆型铝颜料进行了有机修饰改性,结合热力学理论和分散稳定理论探讨了二氧化硅包覆型铝粉的有机修饰改性机理,讨论了有机修饰前后Zeta电位、吸水度、光泽的变化。结果表明:有机修饰剂... 采用梳状酰胺改性苯乙烯-马来酸酐共聚物对二氧化硅包覆型铝颜料进行了有机修饰改性,结合热力学理论和分散稳定理论探讨了二氧化硅包覆型铝粉的有机修饰改性机理,讨论了有机修饰前后Zeta电位、吸水度、光泽的变化。结果表明:有机修饰剂在颜料表面形成了有效的包覆层。有机修饰后,铝颜料的Zeta电位绝对值有所提高,漆膜的金属光泽有所提高,说明颜料的分散稳定性得到了提升;添加3%的有机修饰剂可使颜料的吸水度由2.84%下降至1.70%,下降幅度达到40%,进一步验证了铝颜料有机修饰的有效性。 展开更多
关键词 二氧化硅包覆型铝颜料 有机修饰 热力学理论 分散稳定性 金属光泽性
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Engineering d-band states of(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4)material for photocatalytic syngas production
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作者 Peng Liu Baopeng Yang +7 位作者 Ziyi Xiao Shengyao Wang Shimiao Wu Min Liu Gen Chen Xiaohe Liu Renzhi Ma Ning Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第4期365-372,共8页
The d-band states of catalytic materials participate in adsorbing reactive intermediate species and determine the catalytic behaviors in CO_(2)reduction reactions.However,surface d-band states relating to the photocat... The d-band states of catalytic materials participate in adsorbing reactive intermediate species and determine the catalytic behaviors in CO_(2)reduction reactions.However,surface d-band states relating to the photocatalytic CO_(2)reduction reactions behaviors are rarely concerned.Herein,a slightly amount of Cd^(2+)is decorated on the surface of(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4)material(Cd^(2+)/(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4))to tune the surface d-band states for improved CO_(2)+2reduction reactions.The Cd/(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4)is fabricated via the facile ions-exchange method to make that slightly Zn2+is substituted by Cd^(2+).The Cd^(2+)/(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4)exhibits much enhanced photocatalytic activity in CO_(2)reduction reactions to produce CO and water splitting to produce H_(2).Physical characterizations show that the energy band structure is not changed obviously.Density functional theory reveals that Cd^(2+)/(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4)possesses a closer shift of d-band center to Fermi level than(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4),suggesting easier adsorption of CO_(2)reduction reactive intermediates after Cd^(2+)decoration.Further calculations confirm that a relatively reduced adsorption Gibbs energy of reactive intermediates in CO_(2)reduction reaction is required on Zn atoms in Cd^(2+)/(CuGa)_(x)Zn_(1-2x)Ga_(2)S_(4)material,benefiting the photocatalytic CO_(2)reduction reactions.This work engineers surface d-band states by surface Cd^(2+)decoration,which gives an effective strategy to design highly efficient photocatalysts for syngas production. 展开更多
关键词 Photocatalysisd-band state Density functional theory Sulfide semiconductor Surface modification
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