MgO分子B~1Σ~ -X~1Σ~ 带系及MgH分子A~2Π-X~2Σ~ 带系振子强度的计算

选用ＳＴＯ４Ｇ双ζ扩展基组,用单组态自洽场方法计算分子轨道,然后作较大规模的组态相互作用计算,得到分子电子态的能量和波函数。在偶极近似下,进一步计算了ＭｇＯ分子Ｂ１Σ＋－Ｘ１Σ＋带系及ＭｇＨ分子Ａ２Π－Ｘ２Σ＋带系的振子强度,其值分别为ｆ１＝１．６２２×１０－３,ｆ２＝１．８１４×１０－３。     

镧铱硅电子结构与成键机理的第一性原理研究

利用基于密度泛函理论的第一性原理方法,系统研究了镧铱硅（La-Ir-Si）体系四种异构体的电子结构与成键机理．通过对能带结构、态密度的系统分析,发现：La-Ir-Si体系的超导属性与该体系中过渡元素Ir-d态和Si-p态的p-d轨道耦合强度有关．为了定量描述p-d轨道耦合的强度,采用了分子中的原子方法,针对La-Ir-Si体系成键过程中的电荷迁移进行了定量的分析,结果表明,超导的转变温度与体系中Ir原子basin中的电荷量成近线性关系． 关键词： La-Ir-Si 电子结构 超导属性 第一原理     

标量算符本征值对g壳层LSQ耦合态的完全分类计算

按（Ｕ,Ｄ）Ｌ－ＬＳＱ格式构造ｌ壳层ＬＳＱ耦合态,这里Ｕ（Ｄ）是自旋向上（向下）电子的轨道角动量,Ｌ、Ｓ、Ｑ是总轨道角动量、总自旋和准旋。由４个产生－湮灭算符构造与轨道、自旋准旋算符均为易的标量算符并用基本征值对ＬＳＱ耦合态进上步分类,实现了对ｆ、ｇ壳层耦合态的完全分类,列出了ｇ壳层耦合态完全分类的主要结果。     

直链烷烃结构型和凝聚型性质的递变规律研究

用图示法和非线性规划的方法对直链烷烃同系物最高成键分子轨道能级、最低成键分子轨道能级,电离电位,氧化半波电位,正常沸点,正常熔点、临界压力、临界温度、密度、折光率、表面张力和粘度和１２种结构型性质和凝聚型性质的变化规律进行研究,结果发现,直链烷烃结构型性质和凝聚型性质一般能遵守同系对数递变规律,各种结构型性能和凝聚型性能均与对数递变函数呈优良的相关性,相关系数均大于０．９９,用同系对数递变规律对直     

锂电池正极材料Li(Co,Ni)O2化合物的第一性原理研究

锂离子电池以其高能量存储密度和优良的循环性能而受到广泛关注, 尤其是其正极材料成为储能材料领域的研究热点.本文采用基于密度泛函理论的第一性原理方法对LiCoO2,LiNiO2和Li(Co0.5Ni0.5)O2化合物的晶体结构、电子结构、化学键合特性进行了研究. 结果表明：Li(Co0.5Ni0.5)O2化合物中主要是氧和过渡金属之间成键, 锂原子对晶体总态密度贡献很少. Ni/Co混合后将导致Li(Co0.5Ni0.5)O2中Co的3d轨道和O的2p轨道之间成键得以加强.     

锂电池正极材料Li(Co,Ni)O2化合物的第一性原理研究

锂离子电池以其高能量存储密度和优良的循环性能而受到广泛关注, 尤其是其正极材料成为储能材料领域的研究热点.本文采用基于密度泛函理论的第一性原理方法对LiCoO2,LiNiO2和Li(Co0.5Ni0.5)O2化合物的晶体结构、电子结构、化学键合特性进行了研究. 结果表明：Li(Co0.5Ni0.5)O2化合物中主要是氧和过渡金属之间成键, 锂原子对晶体总态密度贡献很少. Ni/Co混合后将导致Li(Co0.5Ni0.5)O2中Co的3d轨道和O的2p轨道之间成键得以加强.     

X@Mg_8B_(14)(X=H,Li)团簇核壳结构与性质的密度泛函理论研究

运用杂化密度泛函B3LYP方法,在6-31G*水平上对X@Mg_8B_(14)(X=H,Li)两种团簇进行了几何结构优化,并计算了其电子结构、振动特性和成键特性.计算结果表明:优化后的X@Mg_8B_(14)(X=H,Li)团簇均为橄榄球状核壳结构,对称性点群均为D2h.用自然键轨道方法分析了成键性质,发现X@Mg8B14(X=H,Li)团簇中B原子主要是sp杂化轨道参与成键,Mg原子主要是s轨道参与成键.Mg原子和B原子之间发生了大量的电子转移,在B原子层堆积了大量的电子;尤其是封装Li原子后,B原子层得电子数量明显增加.     

为什么水在金属表面的吸附构型是倾斜的——水在铜、铝表面吸附的量子化学计算

用量子化学从头算方法,分别以原子簇Ｃｕ５、Ａｌ４、Ａｌ１０模拟Ｃｕ（１００）和Ａｌ（１１１）表面,在不同基组水平上,计算了水在两种金属表面上倾斜吸附的热能面,结果表明：当计算基组中不含氧原子的ｄ轨道时,得到水分子在金属垂直吸附的构型,这与实验结果不符;当水中氧原子加极化函数时,水分子倾斜吸附时能量较低,得到与实验相符的吸附构型。这说明水中氧原子ｄ轨道在计算中起着关键作用,在成键过程中有着重要影响。     

NpFn分子结构与电子结构的理论研究

运用杂化密度泛函(B3LYP)方法,对NpFn(n=3~6)的分子结构特性进行了系统地研究.优化得到了各分子的平衡几何构型,计算了分子的振动频率,并进行了态密度和自然键价轨道(NBO)分析.讨论了不同芯电子相对论有效原子芯势(RECP)对计算结果的影响,分析了NpFn分子的成键,发现随着与Np结合的F原子数目增加,Np原子的5f与F原子的2p轨道能逐渐接近,成键依次增强,键长呈现出收缩的趋势.目前的计算结果与可行的理论和实验符合较好.     

类锂硅软X射线激光模拟

对１１６ｐｓ，功率密度为５．４×１０（１２）Ｗ／ｃｍ２的激光脉冲和硅平板靶的相互作用进行了数值模拟，得到了类锂硅离子４ｆ粒子波居数和４ｆ－３ｄ跃迁增益系数的时空变化，并与实验结果进行了比较。     

Ruby Crystal for Demonstrating Time- and Frequency-Domain Methods of Fluorescence Lifetime Measurements

We present experiments that are convenient and educational for measuring fluorescence lifetimes with both time- and frequency-domain methods. The sample is ruby crystal, which has a lifetime of about 3.5 milliseconds, and is easy to use as a class-room demonstration. The experiments and methods of data analysis are used in the lab section of a class on optical spectroscopy, where we go through the theory and applications of fluorescence. Because the fluorescence decay time of ruby is in the millisecond region, the instrumentation for this experiment can be constructed easily and inexpensively compared to the nanosecond-resolved instrumentation required for most fluorescent compounds, which have nanosecond fluorescence lifetimes. The methods are applicable to other luminescent compounds with decay constants from microseconds and longer, such as transition metal and lanthanide complexes and phosphorescent samples. The experiments, which clearly demonstrate the theory and methods of measuring temporally resolved fluorescence, are instructive and demonstrate what the students have learned in the lectures without the distraction of highly sophisticated instrumentation.     

INFRARED AND RAMAN SPECTROSCOPY IN PAPER AND PULP ANALYSIS

Infrared and Raman spectroscopy are essential analytical tools for the structural analysis of paper and pulp chemistry. The studies of cellulose, hemicellulose, lignin, thermal- and photo-induced oxidation; cross-linking; and various chemical treatments of pulp and paper products are all made possible using these forms of molecular spectroscopy. In this review, containing 70 references, a broad range of applications into pulp and paper materials, components, and processes is described from recent and classic research over predominantly the past 20 years.     

基于THz-TDS技术的培氟沙星和氟罗沙星抗生素定性定量检测研究

作为两种常用的喹诺酮类抗生素,培氟沙星和氟罗沙星残留问题引起人们的高度关注,研发快速、高效的检测手段成为一种需求。采用太赫兹时域光谱(THz-TDS)技术对鱼粉基质中的培氟沙星、氟罗沙星进行了研究。制备培氟沙星、氟罗沙星、聚乙烯和鱼粉纯净物质以及培氟沙星-鱼粉和氟罗沙星-鱼粉17种不同浓度二元混合物的压片样品,共106个;对所有压片样品进行太赫兹光谱测量和分析;利用连续投影算法(SPA)结合支持向量机(SVM)和反向传播神经网络(BPNN)建立定性判别模型,对培氟沙星-鱼粉和氟罗沙星-鱼粉这两种混合物进行分类判别;利用特征频率处吸收系数建立偏最小二乘回归(PLSR)、BPNN、多元线性回归(MLR)定量预测模型,分别对两种混合物进行定量预测。结果表明：纯净培氟沙星在0.775和0.988 THz存在明显吸收峰,纯净氟罗沙星在0.919和1.088 THz存在明显吸收峰,聚乙烯对太赫兹波基本没有吸收,鱼粉无吸收峰,两种抗生素与鱼粉混合后的峰值出现在纯净抗生素的吸收峰附近;在定性判别中,SVM判别结果最佳,预测集判别准确率、精确率、召回率、F1得分分别为97.06%,97.22%,97.06%和97.06%;定量回归中,SPA-BPNN 模型用于预测培氟沙星-鱼粉结果最佳,预测集相关系数(R_p)、预测集均方根误差(RMSEP)分别为0.984 9和0.009 5,SPA-MLR模型用于预测氟罗沙星-鱼粉结果最佳,R_p和RMSEP分别为0.982 7和0.040 6。研究表明THz-TDS技术对鱼粉基质中培氟沙星、氟罗沙星进行定性定量检测是可行的,为畜禽行业中培氟沙星和氟罗沙星实际检测提供理论和技术参考。     

Stabilization of biosolids with nanoscale zero-valent iron (nZVI)

Biosolids are the treated organic residuals, also known as sludge, that are generated from domestic wastewater treatment plants. According to the USEPA, over 7 millions tons (dry weight) of biosolids are generated every year in the US by more than the 16,000 wastewater treatment plants and a large portion of these biosolids is disposed on land. Nuisance odors, the potential of pathogen transmission, and presence of toxic and persistent organic chemicals and metals in biosolids have for the most part limited the use of land applications. This paper presents zero-valent iron nanoparticles (1–100 nm) for the treatment and stabilization of biosolids. Iron nanoparticles have been shown to form stable and nonvolatile surface complexes with malodorous sulfur compounds such as hydrogen sulfide and methyl sulfides, degrade persistent organic pollutants such as PCBs and chlorinated pesticides, and sequestrate toxic metal ions such as mercury and lead. The end products from the nanoparticle reactions are iron oxides and oxyhydroxides, similar to the ubiquitous iron minerals in the environment. Due to the large surface area and high surface reactivity, only a relatively low dose (<0.1% wt) of iron nanoparticles is needed for effective biosolids stabilization. The iron nanoparticle technology may thus offer an economically and environmentally sustainable and unique solution to one of the most vexing environmental problems.     

Process Physics: Inertia, Gravity and the Quantum

Process Physics models reality as self-organising relational or semantic information using a self-referentially limited neural network model. This generalises the traditional non-process syntactical modelling of reality by taking account of the limitations and characteristics of self-referential syntactical information systems, discovered by Gödel and Chaitin, and the analogies with the standard quantum formalism and its limitations. In process physics space and quantum physics are emergent and unified, and time is a distinct non-geometric process. Quantum phenomena are caused by fractal topologicaldefects embedded in and forming a growing three-dimensional fractal process-space. Various features of the emergent physics are briefly discussed including:quantum gravity, quantum field theory, limited causality and the Born quantum measurement metarule, inertia, time-dilation effects, gravity and the equivalence principle, a growing universe with a cosmological constant, black holes and event horizons, and the emergence of classicality.     

Stability of elliptic vortex solitons in anisotropic nonlocal media

Elliptic vortex solitons are investigated in anisotropic nonlocal media with more general formulations. We address the existence and dynamics of such solitons analytically and numerically. The solution of elliptic vortex solitons depends on the eccentricity of both the input beam and nonlocal response function. With different degrees of nonlocality, we numerically investigate the evolution of the elliptic vortex solitons, and find that, typically, the elliptic vortex solitons with single and double charges collapse into spiraling dipole- and tripolelike soliton clusters, respectively.     

高光谱成像技术在果蔬品质与安全无损检测中的原理及应用

水果和蔬菜的品质与安全是消费者最为关心的问题。传统的化学检测方法是一种费时费力的破坏性检测技术。随着成像和光谱技术的快速发展,高光谱成像技术已经广泛应用于农产品品质与安全的快速无损检测中。高光谱成像技术融合了传统的成像和光谱技术的优点,可以同时获取被检测物体的空间信息和光谱信息,因此该技术既可以像检测物体的外部品质,又可以像光谱技术一样检测物体的内部品质和品质安全。目前,已经有大量的基于高光谱成像技术检测水果和蔬菜品质与安全的研究性论文发表,为了深入了解高光谱成像技术的检测原理并跟踪国内外最新的研究进展,综述了高光谱成像技术在水果和蔬菜外部品质、内部品质和品质安全检测中的原理、发展和应用。另外,还简要介绍和讨论了高光谱成像系统的构成、常用的数据分析方法、发展趋势及面临的挑战。     

Influences of laser in low power YAG laser-MAG hybrid welding process

The influences of laser defocusing amount △z, laser power P, space distance DLA between laser and arc on weld penetration, arc modality and stability are investigated in low power YAG laser and metal active gas （laser-MAG） hybrid welding process. The experimental results indicate that the effects of laser-induced attraction and contraction of MAG arc are emerged in hybrid welding process, which result in the augmentation of hybrid welding energy. When DLA ： -0.5 - 2 mm, △z = -2 - 2 mm and P ≥ 73 W, the synergic efficiency between laser and MAG arc is obvious, the cross section at the root of hybrid arc is contracted and the hybrid weld penetration is increased. The maximal ratio of hybrid/MAG weld penetration is 1.5 and the lowest YAG laser power that augments MAG arc is 73 W. The input of YAG laser makes the stabilities of arc ignition and combustion prominent in hybrid welding process.     

近红外光谱技术在葡萄及其制品品质检测中的应用研究进展

葡萄具有丰富的营养价值、药用价值和经济价值,是世界上种植面积最大的水果之一。根据人们的消费需求及产品的贮运要求,葡萄被加工成葡萄干、葡萄汁、葡萄酒、葡萄籽油等常见葡萄制品。基于食品质量安全的关注以及高品质果蔬农产品的需求,如何快速有效地评价葡萄及其制品的质量已成为当务之急。随着无损检测技术及装备的快速发展,近红外光谱（NIR）技术因其快速、无损、精确、经济及便于在线分析的优点,也逐渐被应用在果蔬等农产品质量品质检测领域。近年来,国内外学者利用NIR技术在不损坏被检测葡萄及其制品的前提下,结合化学计量法、主成分聚类分析（PCA）、偏最小二乘判别分析（PLS-DA）、主成分回归（PCR）、偏最小二乘回归（PLSR）、支持向量机（SVM）及神经网络（NN）等数据处理方法探究了糖、酒精、酸等一般成分及色素、单宁、芳香物质等特有成分含量与有效光谱信息的关联性,以此建立了葡萄及其制品主要品质指标的定性鉴别与定量分析模型,为便携式近红外葡萄品质检测设备的研制和在线葡萄汁、葡萄酒酿制过程监测系统的开发提供了一定技术支持。文章系统概述了近十年来国内外NIR技术在葡萄、葡萄酒、葡萄汁及葡萄副产物检测中的应用现状,旨在为葡萄及其制品在后续分类鉴定与品质评价研究方面提供参考。研究表明NIR技术通过定量定性分析可实现葡萄复杂理化成分的多组分检测和分类鉴别,在测定葡萄理化特性与内部品质方面的研究已经有了一定的进展,且在葡萄酒、葡萄汁的品质过程监测和定性鉴别方面的研究应用逐渐增多,并逐步应用于葡萄皮中多酚、花青素等葡萄副产物分析,以及葡萄藤、葡萄叶营养生长状况监测等其他方面,进一步证实了NIR技术正成为检测葡萄及其制品品质的一种有效工具,为进一步提高葡萄及其制品品质价值以及实现葡萄果园的实时、高效生产管理提供了技术支持,应用前景极为广泛。如何深入挖掘葡萄及葡萄制品不同类检测数据所反映信息的内在关联性,结合视觉、味觉、嗅觉等多源信息融合技术建立预测精确度更高、更稳健的模型去全面评价葡萄生产、果园管理、成熟期收获及产后加工全过程,实现对葡萄及其制品生产全过程质量控制和在线监测将成为今后的发展趋势。     

Hydrogen for novel materials and devices

We start by recalling some of the properties of hydrogen and present a summary of the phenomena caused by the reversible hydrogen sorption by metals and various forms of condensed carbon, at the surface and into the bulk, using molecular hydrogen gas, hydrogen plasma and electrochemically sorbed hydrogen. We then describe the use of hydrogen to modify the surface and bulk properties of various materials with a focus on applications and devices: electronic and optic phase transitions of thin films and related energy devices, surface polishing and cleaning, decrepitation and amorphization of intermetallics, growth of carbon nanostructures and electron emission from diamond-like and graphitic carbon, longrange perturbation of the electron distribution of graphitic structures by hydrogen defects, and the consequences for potential nanoelectronics. Received: 8 November 2000 / Accepted: 20 November 2000 / Published online: 9 February 2001