化学法处理印制板生产线高浓度COD废液废水

1 引言 COD即化学耗氧量,是表示水中有机物质和还原性无机物含量的指标,是引起水质污染的一个重要方面。通常水中溶解氧在饱和状态下都不超过10mg/l,如果COD高,水中就会出现缺氧状况,造成水中鱼贝类的死亡,同时有机物中,往往含有直接危害人类和生物的成份。所以处理COD在环境保护中有着重大意义。目前国内外处理COD多采用生化法。氧化还原法,吸附法、焚烧法,超滤法     

高速重氮感光剂——2,5-二丁氧基-4-吗啉基苯基重氮氟硼酸盐的合成

近几年来,随着科学技术的飞速发展,重氮感光材料的合成与应用研究受到了国内外进一步的重视,其应用范围日益扩大,品种日益增多。重氮感光材料用于成像材料具有工艺简单、直接获得正象、解象力高、图象清晰、成本较低等优点,因而被广泛用于复印、缩微、印刷等方面。以往生产的重氮感光片,主要采用4-重氮-N,N-二乙基苯胺盐,凡拉明     

Khler流形上的Gilkey定理

在本文中,我们证明下列结果:设ω(g,h)是紧致复n维Khler流形M上由Khler度量g和M上Hermitian矢丛E的Hermitian结构h所确定的值为M上(p,q)型微分形式的r阶不变多项式函数,则当r相似文献   

微型焊接采用激射光束还是电子束

以激射光束焊接难熔金属及优质合金导线的受激光束熔接装置今夏将广泛进行工业性能试验。红宝石光受激辐射熔接器应空军空间系统部（Aerorautical Systems Div. of the Air Force)的需要正在技术硏究集团（TRG)公司生产。完成后将转给格鲁曼（Grumman)飞机公司进行广泛的试验。     

DommiMOE: an implementation of ligand field molecular mechanics in the molecular operating environment

The ligand field molecular mechanics (LFMM) model, which incorporates the ligand field stabilization energy (LFSE) directly into the potential energy expression of molecular mechanics (MM), has been implemented in the "chemically aware" molecular operating environment (MOE) software package. The new program, christened DommiMOE, is derived from our original in-house code that has been linked to MOE via its applications programming interface and a number of other routines written in MOE's native scientific vector language (SVL). DommiMOE automates the assignment of atom types and their associated parameters and popular force fields available in MOE such as MMFF94, AMBER, and CHARMM can be easily extended to provide a transition metal simulation capability. Some of the unique features of the LFMM are illustrated using MMFF94 and some simple [MCl)]2- and [Ni(NH3)n]2+ species. These studies also demonstrate how density functional theory calculations, especially on experimentally inaccessible systems, provide important data for designing improved LFMM parameters. DommiMOE treats Jahn-Teller distortions automatically, and can compute the relative energies of different spin states for Ni(II) complexes using a single set of LFMM parameters.     

Registering the Amica electronic structure code in the extensible computational chemistry environment

We describe the integration and use of the Amica software package ("Atoms & Molecules In Chemical Accuracy") within the Extensible Computational Chemistry Environment (Ecce). Amica is capable of accurately solving the electronic Schrodinger equation of small atoms and molecules using terms that are linear in the interelectronic distances, r(12), on multireference level of theory, but it requires expert knowledge to configure and execute its algorithms. Ecce is a comprehensive suite of tools that support the computational chemistry research processes of computation setup, execution, and analysis through a convenient graphical user interface. Additionally, Ecce was architected with mechanisms to integrate alternative electronic structure codes. The successful integration of Amica within Ecce validates the architecture of the latter and brings the high-accuracy capabilities of Amica to a wider audience.     

Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysis

A model based on classical concepts is derived to describe the effect of the nitro group on proton chemical shifts. The calculated chemical shifts are then compared to ab initio (GIAO) calculated chemical shifts. The accuracy of the two models is assessed using proton chemical shifts of a set of rigid organic nitro compounds that are fully assigned in CDCl3 at 700 MHz. The two methods are then used to evaluate the accuracy of different popular post-SCF methods (B3LYP and MP2) and molecular mechanics methods (MMX and MMFF94) in calculating the molecular structure of a set of sterically crowded nitro aromatic compounds. Both models perform well on the rigid molecules used as a test set, although when using the GIAO method a general overestimation of the deshielding of protons near the nitro group is observed. The analysis of the sterically crowded molecules shows that the very popular B3LYP/6-31G(d,p) method produces very poor twist angles for these, and that using a larger basis set [6-311++G(2d,p)] gives much more reasonable results. The MP2 calculations, on the other hand, overestimate the twist angles, which for these compounds compensates for the deshielding effect generally observed for protons near electronegative atoms when using the GIAO method at the B3LYP/6-311++G(2d,p) level. The most accurate results are found when the structures are calculated using B3LYP/6-311++G(2d,p) level of theory, and the chemical shifts are calculated using the CHARGE program based on classical models.     

A mild photoactivated hydrophilic/hydrophobic switch

Surface modification using light is one of the most powerful methods for controlling the physical and chemical properties offunctionalized surfaces. In this paper, we report on systems where soft UV irradiation (lambda = 365 nm) converts a "low" activity fluorocarbon to a "high" activity amine-functionalized surface. An amine-functionalized SAM (self-assembled monolayer) is first masked using a tertiary amine catalyzed reaction with an N-hydroxysuccinimidyl carbonyl reagent. This mild, room-temperature reaction introduces a hydrophobic photocleavable nitrobenzyl "protecting group" terminated with a fluorocarbon end-chain. UV irradiation (lambda = 365 nm) of this hydrophobic/fluorocarbon surface cleaves the nitrobenzyl residue, returning the surface to the original hydrophilic/amine-functionalized state. This provides a mild, generic method of producing surfaces with hydrophilic/hydrophobic patterns or patterned with amine functional residues. Two different protecting groups, one terminated with a single and the other with three fluorocarbon end chains, are compared. In the case of the more bulky protecting group, only a small proportion of the amine residues react, but the surface is equally hydrophobic and the amine residues equally well shielded from further reaction. Surfaces are characterized by X-ray photoelectron spectroscopy, ellipsometry, surface potential, and contact angle measurements. Images of the photopatterned SAMs were obtained using scanning electron microscopy.     

Self-assembly of chiral coordination polymers and macrocycles: a metal template effect on the polymer-macrocycle equilibrium

The self-assembly of racemic and enantiopure binaphthyl-bis(amidopyridyl) ligands 1,1'-C(20)H(12){NHC(=O)-4-C(5)H(4)N}(2), 1, and 1,1'-C(20)H(12){NHC(=O)-3-C(5)H(4)N}(2), 2, with mercury(II) halides (HgX(2); X = Cl, Br, I) to form extended metal-containing arrays is described. It is shown that the self-assembly can lead to homochiral or heterochiral polymers or macrocycles, through self-recognition or self-discrimination of the ligand units, and the primary materials can further self-assemble through hydrogen bonding between amide substituents. In addition, the formation of macrocycles or polymers can be influenced by the presence or absence of excess mercury(II) halide, through a template effect, and mercury(II) halide inclusion complexes may be formed. In one case, an unusual polymeric compound was obtained, with 1 guest HgX(2) molecule for every 12 mercury halide units in the polymer.     

A reliable new three-dimensional potential energy surface for H(2)-Kr

An improved three-dimensional potential energy surface for the H(2)-Kr system is determined from a direct fit of new infrared spectroscopic data for H(2)-Kr and D(2)-Kr to a potential energy function form based on the exchange-Coulomb model for the intermolecular interaction energy. These fits require repetitive, highly accurate simulations of the observed spectra, and both the strength of the potential energy anisotropy and the accuracy of the new data make the "secular equation perturbation theory" method used in previous analyses of H(2)-(rare gas) spectra inadequate for the present work. To address this problem, an extended version of the "iterative secular equation" method was developed which implements direct Hellmann-Feynman theorem calculation of the partial derivatives of eigenvalues with respect to parameters of the Hamiltonian which are required for the fits.