β-环糊精强化紫外光降解2,2-双（4-羟基-3-甲基苯）丙烷

用稳态荧光光谱法研究了2,2-双(4-羟基-3-甲基苯)丙烷(双酚C)与β-环糊精形成1∶1稳定的包结物,其生成常数为4.94×103 L/mol;研究了β-环糊精存在下双酚C的紫外光(λmax=254 nm)降解行为,结果表明,β-环糊精可促进水溶液中双酚C的紫外光降解,光降解反应符合假一级反应动力学规律. 10 mg/L双酚C经60 min紫外光照射,β-环糊精可使双酚C 的紫外光降解效率从36%提高至86%,在pH值2～8范围内,pH值对双酚C的光降解没有明显的影响;当pH＞8时,双酚C的光降解反应明显加快,随着β-CD浓度的增加双酚C的光降解反应速率也逐渐增加,当β-CD的浓度超过8.0×10-5 mol/L时,双酚C的光降解反应速率不再明显增加. β-环糊精对双酚C的包结作用引起双酚C分子键能的削弱,导致双酚C光降解作用的增强.     

紫外光辐照聚丙烯及其应用研究

通过红外光谱，热分析及熔体流动速率的研究了紫外光辐照对聚丙烯的化学结构和物理性能的影响。结果表明：在紫外光辐照下ＰＰ发生了快速光氧化，分子链中引入了ＣＯＯＨ，Ｃ－ＯＨ，Ｃ＝Ｏ等极性在团；紫外光强为６８μＷ／ｃｍ＾２时，辐照对ＰＰ分子量影响较小，紫外光强为１３０μＷ／ｃｍ＾２时，辐照可引起ＰＰ明显的光降解。     

三甲基硅取代酞菁的光降解反应研究

三甲基硅取代锌酞菁在有机溶剂中的光降解为准一级动力学衰减,本文对其光降解后产生的碎片用气相色谱 质谱联用技术进行了分析,提出了三甲基硅取代锌酞菁的光降解机理.三甲基硅取代酞菁在有机溶剂中的溶解度是影响其光降解的主要因素,溶解度越大,光降解速度越快.     

光降解性聚乙烯薄膜降解过程的表征

用全反射傅里叶红外光谱、Ｘ射线光电子能谱和示差扫描量热仪研究了含光敏剂的低密度聚乙烯薄膜在光降解过程中降解速率的变化规律，结果表明，光降解性聚乙烯薄膜在降解过程初期，降解速率很小，光敏剂显示抗氧化剂性能；降解２４ｈ后，降解速率迅速增加，直至薄膜破坏，光敏剂显示光引发剂性能。作为对比，同时研究了光敏剂和其它两种添加剂对聚乙薄膜光解速率的协同效应和两种添加剂体系显示的性能。     

玫瑰红作用下γ-六氯环己烷在冰相中的光敏化降解

考察了在玫瑰红(RB)存在下γ-六氯环己烷(γ-HCH)在冰中的光降解.结果表明,光敏剂RB通过其激发态[RB]~*及其产生的~1O_2~*加速了γ-HCH的光降解,RB浓度是影响光降解率最显著的因素;γ-HCH在较低初始浓度下的光敏化降解更快;无机盐离子的种类和浓度可以改变冰表面上类液层(LLL)的比例从而影响γ-HCH的光解.通过分析γ-HCH光降解产物提出了RB存在时冰中γ-HCH的光降解作用机理.     

聚酮类高分子材料的光降解

对聚酮类高分子材料的光降解机理作了概括论述，着重讨论了由一氧化碳和烯烃形成的在主链中含有羰基的聚酮类材料的光降解机理，它们一般按照Ｎｏｒｒｉｓｈ１和ＮｏｒｒｉｓｈＩＩ型发生光降解反应，而对于没有γ－氢的聚酮则不能发生ＮｏｒｒｉｓｈⅡ型反应。     

有机染料罗丹明B在复合催化剂TiO2-APS-PW11Ni作用下的光降解研究

利用自组装方式制备了多酸-有机胺-二氧化钛复合催化剂K5Ni(H2O)PW11O39-APS-TiO2(APS为(C2H5O)3SiCH2CH2CH2NH2的简称),简称为TiO2-APS-PW11Ni,通过红外(IR),紫外漫反射(UV/DRS)对其组成和结构进行了表征.并利用该催化剂光降解染料污染物罗丹明B(RB)水溶液,与纳米TiO2催化剂光降解进行对比,结果表明,染料罗丹明B在复合催化剂作用下的催化效果明显优于TiO2光催化效果,计算得降解半衰期分别为:T1/2(复合催化剂)＝6.5 min,T1/2(TiO2)＝21.2 min.     

光电子能谱(四)

2.天然与合成高分子化合物用光电子能谱研究高分子化合物,所得数据一般不及红外和核磁来得精细,但具有快速、方便和不破坏表面等优点。对难溶的聚合物或经各种化学和物理处理的高分子化合物表面(如氧化、氟化、溶剂或等离子体处理),以及聚合物的光降解,等离子聚合和辐射接枝等过程进行研究,可以获得许多有价值的信息。有些问题是用其它分析方法无法解决的。 2.1 表面处理 2.1.1.试剂处理使织物阻燃为了赋于棉织物良好的阻燃性能,可以先用 tetrakis (hydroxymethyl) phosphonium     

红外光谱法研究含CeSt3的LDPE膜紫外光氧降解

报道了硬脂酸铈（ＣｅＳｔ_３）、及其在各种浓度、或不同温度、或延长贮放时间下含ＣｅＳｔ_３的低密度聚乙烯（ＬＤＰＥ）膜紫外光氧化降解过程的红外光谱。结果表明，只要在ＬＤＰＥ膜中加入０．１ｗｔ＋％～０．３ｗｔ＋％ＣｅＳｔ_３光敏剂，即可控光降解ＬＤＰＥ膜的寿命。     

薄膜/基片系统红外透射光谱振荡现象的研究

在研究用射频磁控共溅射法制备的不同体积含量的Au-MgF2纳米金属陶瓷复合薄膜/Si基片系统的红外光谱特性时发现:薄膜的红外光谱存在振荡现象,同时在振荡的红外光谱中出现明显的包络线,这些现象对薄膜的光学特性分析带来一定困难。定性和定量分析表明这两种现象均由光透过基片产生的多光束干涉引起,并给出了消除此现象的方法。     

Single-laboratory validation of a method for the determination of furan in foods by using headspace gas chromatography/ mass spectrometry, part 2--low-moisture snack foods

In 2004, a quantitative headspace (HS) gas chromatographic/mass spectrometric method was developed and used to determine furan in approximately 300 foods. This method was modified and validated for the determination of furan in low-moisture snack foods. The modifications include a smaller test portion size and lower HS oven temperature. The limits of detection ranged from 0.4 ng/g in graham crackers to 4.4 ng/g in pretzels. Recoveries from samples fortified at 0.5, 1,2, and 3 times the levels of incurred furan found in the samples ranged from 96 to 102%, and HorRat values showed that the recovery data met the criteria for repeatability. The modified method was shown to be reliable for the determination of furan in foods when test portions were equilibrated for 30 min in a 60 degrees C HS oven. The modified method was used to conduct a survey of furan in 22 low-moisture snack foods. All of the samples were found to contain furan ranging from 3.7 ng/g in graham crackers to 60 ng/g in corn chips. Results from the survey were consistent with results obtained for similar snack foods analyzed by a U.S. Food and Drug Administration field laboratory.     

Nano-colloidal functionalization of textiles based on polysiloxane as a novel photo-catalyst assistant: processing design

Due to the opposite surface charge of TiO(2) and silver nano-particles, at around neutral pH, it is expected that the interaction between these particles and cross-linkable polysiloxane (XPs) resin and thus their final properties would be affected by their processing technique. This paper has focused on the effect of processing design on the interaction, surface orientation and final properties of surface nano-colloidal functionalization. The results disclosed the key role of the applied process on the properties of the treated fabrics which have been well discussed through the modeling of this effect on orientations of nanoparticles on the surface. The developed models are interestingly verified by various characterizations. Applying a premixed TiO(2)/XPs colloid as an after treatment on Ag treated samples caused more enhanced stain photo-degradability and UV protection properties, while the reduction of enhanced hydrophobicity, washing durability, and stain-repellency were observed as compared to applying Ag/XPs premixed colloid on TiO(2). The role of processing on XPs stabilizing efficiency and its co-photo-catalytic function on TiO(2) nanoparticles has been concluded and deeply discussed. The appropriate processing design can be tailored in order to accomplish desirable hydrophilicity/hydrophobicity with a granted bioactivity. The results reveal that ideal bioactivity, stain photo-degradability, self-cleaning, UV protection, anti-staining properties, and washing durability can be achieved by applying a mixture of silver and XPs as an after-treatment on TiO(2) treated fabrics.     

Polythiophenylene synthesis through multi-electron transfer process

Superacidification of aromatic sulfoxides effects the electrophilic substitution reaction of the resulting hydroxysulfonium ions onto aromatic rings with the elimination of H₂O at room temperature. The product, the alkyldiarylsulfonium ion, allows the synthesis of alkylsulfonio-bridged (λ⁴-alkylsulfanyliumdiyl) aromatic polymers. High molecular-weight poly(alkylsulfonioarylene) salts have been made accessible by the regioselective condensation of aryl sulfoxides. Polymers having a wide variety of structural dimensionalities such as linear, hyper-branched and ladder-type structures can be prepared by this method, which possess interesting properties such as good solubility in polar organic solvents and sometimes even in H₂O, susceptibility to nucleophiles to provide thioarylene derivatives, photo-degradability, and electric semiconductivity based on a 3d-2p interaction in aryl sulfonium ion.     

Determination of St. John's wort components in dietary supplements and functional foods by liquid chromatography

St. John's wort (Hypericum perforatum L.) preparations, a top-selling botanical dietary supplement used primarily as an antidepressant, has recently been used as an ingredient in some food products sold as functional foods. A rapid extraction technique followed by a liquid chromatographic (LC) method was developed to determine 4 characteristic bioactive compounds (pseudohypericin, hypericin, hyperforin, and adhyperforin) from St. John's wort in dietary supplements and functional foods to which it was added. Solid samples, including dried leaf/flower mixture, dietary supplement capsules, tea bags, puff and snack bar, were extracted with methanol by sonication. Noncarbonated, fruit-flavored drinks were centrifuged and mixed with methanol. Compounds were then determined by isocratic, reversed-phase LC with UV detection at 2 wavelengths and further identified or confirmed by photodiode array spectra and LC/mass spectrometry. Within-laboratory method variations (% RSD) were satisfactory. Very low amounts, if any, of the 4 components were found in drink and puff samples, and none was found in the snack bar. The methods developed provide a useful means for the determination of St. John's wort components in dietary supplements and functional foods.     

Study of a confined hydrogen‐like atom by the asymptotic iteration method

The asymptotic iteration method (AIM) is used to obtain both special exact solutions and general approximate solutions for a Hydrogen‐like atom confined in a spherical box of arbitrary radius R. Critical box radii, at which states are no longer bound, are also calculated. The results are compared with those in the literature. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009     

Box length search algorithm for molecular simulation of systems containing periodic structures

We have developed a box length search algorithm to efficiently find the appropriate box dimensions for constant-volume molecular simulation of periodic structures. The algorithm works by finding the box lengths that equalize the pressure in each direction while maintaining constant total volume. Maintaining the volume at a fixed value ensures that quantitative comparisons can be made between simulation and experimental, theoretical or other simulation results for systems that are incompressible or nearly incompressible. We test the algorithm on a system of phase-separated block copolymers that has a preferred box length in one dimension. We also describe and test a Monte Carlo algorithm that allows the box lengths to change while maintaining constant volume. We find that the box length search algorithm converges at least two orders of magnitude more quickly than the variable box length Monte Carlo method. Although the box length search algorithm is not ergodic, it successfully finds the box length that minimizes the free energy of the system. We verify this by examining the free energy as determined by the Monte Carlo simulation.     

On the stability of CoMFA models

Abrupt, smooth, and box methods for the calculation of electrostatic and steric field values in the comparative molecular field analysis (CoMFA) 3D QSAR technique are assessed on three diverse data sets of medicinal chemistry interest. While the standard CoMFA settings are robust to small changes in the position of the lattice, superior results may sometimes be obtained by use of only one field. However, if only the electrostatic field is used, then sometimes large differences between models are apparent. This appears to be due to a lack of column dropping, and these difficulties can be remedied by use of the box method.     

Introducing variable cell shape methods in field theory simulations of polymers

We propose a new method for carrying out field-theoretic simulations of polymer systems under conditions of prescribed external stress, allowing for shape changes in the simulation box. A compact expression for the deviatoric stress tensor is derived in terms of the chain propagator, and it is used to monitor changes in the box shape according to a simple relaxation scheme. The method allows fully relaxed, stress free configurations to be obtained even in nontrivial morphologies, and it enables the study of morphology transitions induced by external stresses.     

一种实心针静电纺丝装置的场强模拟及优化

提出一种实心针静电纺丝方法, 采用实心针作为静电发射极, 并将其置于由绝缘材料制成的导液棒轴心, 导液棒处于储液盒底部的圆锥沉头通孔内部并可以做升降运动以控制供液量, 需要时还可以起到通流的作用, 有效地解决了多针头静电纺丝堵塞和无针头静电纺丝开放式供液的问题. 利用COMSOL有限元分析软件对影响场强大小及分布的各参数进行场强模拟, 研究增大场强并减小边缘效应的改进方法, 并采用研发的不完全齿轮横动机构纺丝头做往复横动进行纺丝实验, 验证了实心针静电纺丝装置有效降低了能耗和边缘效应, 避免了针头堵塞及溶剂挥发问题.     

Errors in the Ewald summation method with electrostatic layer correction for Coulomb interactions in slab geometry

New theoretical expressions for cut-off errors in 2D reciprocal-space summation of the electrostatic layer correction (ELC) term in energy and forces are derived, and a procedure to determine optimal parameters of the method is proposed. The procedure is tested in numerical calculations for charges distributed uniformly in a cubic box and charges located in two layers near the box basis. The summation errors for conventional Ewald method can be used to find out optimal values of the convergence parameter, and real- and reciprocal-space cut-off radii, whereas the ELC errors give possibility to choose an optimal value of an empty space gap in the simulation box.