Quantum-chemical study of the interface formed by carboxylic species on TiO<Subscript>2</Subscript> nanoparticles. 1. Nanoparticle surface

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.This revised version was published online in August 2005 with a corrected issue number.     

Radiative heat transfer analysis in pure water heater used for semiconductor processing

A simplified one-dimensional model is presented to analyze the non-gray radiative transfer in pure water heater used in the rinsing processes within semiconductor production lines, and the ray-tracing method is extended to simulate the radiative heat transfer. To examine the accuracy of the simplified model, the distribution of radiation absorption is determined by the ray-tracing method based the simplified model and compared with the data obtained by three-dimensional non-gray model in combination with Monte Carlo method in reference, and the effects of the water thickness on the radiation absorption are analyzed. The results show that the simplified model has a good accuracy in solving the radiation absorption in the pure water heater. The radiation absorption increases with the water thickness, but when the water thickness is greater than , the radiation absorption increases very slowly with the water thickness.     

The German bakery waste incident; use of a combined approach of screening and confirmation for dioxins in feed and food

During the last six years several incidents have occurred with dioxins in feed, stressing the need for rapid screening methods for these compounds. The most recent incident was the contamination of bakery waste used for animal feed due to the use of waste wood for drying of the material. In addition to Germany, the material was also shipped to the Netherlands. Levels up to 12 ng TEQ/kg have been detected, being about 15 times over the current limit of 0.75 ng TEQ/kg. In the Netherlands a combined strategy of screening with the CALUX-bioassay and the HRGC/HRMS confirmatory method was used to rapidly control the incident. Pigs were contaminated by the incident but only to a very limited extent. Despite the rather low limits for pig meat, the CALUX bioassay showed excellent performance, once again confirming the value of this assay.     

Fluorimetric determination of aluminium in water by sequential injection through column extraction

A fluorimetric procedure for the determination of aluminium with matrix removal in drinking water is proposed. The system is based both on the solid phase extraction of aluminium on a new chelating resin (XAD-4 modified by grafting salicylic acid) and the fluorimetric detection of a complex formed between 8-hydroxyquinoline-5-sulfonic acid (HQS) and Al(III), after elution of the resin by hydrochloric acid. The sorption and elution of aluminium were studied in both competitive and non-competitive conditions, varying pH, flow-rates, volume and concentration of reagents, as well as time contact. The optimised procedure allows determination of Al³⁺ at the sub-ppb level (LOD: 0.2 g L^–1 for 1 ml of sample) within a working range of 0.2–500 g L^–1. The analytical procedure was successfully employed for the determination of aluminium in drinking water during and after flocculation/coagulation treatment processes.     

弯曲导管束在“水窗”及附近软X光的响应测量

测量了弯曲导管对“水窗”波段及其附近的X光响应,圆弧弯曲导管束对X光在“水窗”段有较大传输效率,而对“水窗”之外的高能X光响应较小,研究表明,X光在“水窗”段的响应,可以是在“水窗”之外的高能X光的响应的5倍,这种弯导管有可能用于同步辐射中,“过滤”掉白光高能部分,而直接输出较强的“水窗”段X光.     

中国理论物理学家与生物学家结合的典范——回顾汤佩松和王竹溪先生对植物细胞水分关系研究的历史性贡献(上)

文章介绍了我国生物学家汤佩松先生和理论物理学家王竹溪先生42年前在植物生理学方面作出的一项具有重要历史意义的贡献．他们于1941年先于西方科学家二十多年提出解释植物细胞水分关系的热力学理论,首先引入了水势概念．然而这项贡献一直被埋没四十多年才得到承认．文章分析了汤佩松和王竹溪先生工作的内容、历史地位及其产生的背景,讨论了其在国内外的遭遇的原因及今日应当从中记取的教训．     

Ternary complexes between cationic GdIII chelates and anionic metabolites in aqueous solution: an NMR relaxometric study

The (1)H and (17)O NMR relaxometric properties of two cationic complexes formed by Gd(III) with a macrocyclic heptadentate triamide ligand, L(1), and its Nmethylated analogue, L(2), have been investigated in aqueous media as a function of pH, temperature and magnetic field strength. The complexes possess two water molecules in their inner coordination sphere for which the rate of exchange has been found to be sensibly faster for the Nmethylated derivative and explained in terms of electronic effects (decrease of the charge density at the metal center) and perturbation of the network of hydrogen-bonded water molecules in the outer hydration sphere. The proton relaxivity shows a marked dependence from pH and decreases of about six units in the pH range 6.5 to 9.0. This has been accounted for by the displacement of the two water molecules by dissolved carbonate which acts as a chelating anion. The formation of ternary complexes with lactate, malonate, citrate, acetate, fluoride and hydrogenphosphate has been monitored by (1)H NMR relaxometric titrations at 20 MHz and pH 6.3 and the value of the affinity constant, K, and of the relaxivity of the adducts could be obtained. Lactate, malonate and citrate interact strongly with the complexes (log K > or =3.7) and coordinate in a bidendate mode by displacing both water molecules. Larger affinity constants have been measured for GdL(2). Acetate, fluoride and hydrogenphosphate form monoaqua ternary complexes which were investigated in detail with regard to their relaxometric properties. The NMR dispersion (NMRD) profiles indicate a large contribution to the relaxivity of the adducts from water molecules belonging to the second hydration shell of the complexes and hydrogen-bonded to the anion. A VT (17)O NMR study has shown a marked increase of the rate of water exchange upon binding which is explained by coordination of the anion in an equatorial site, thus leaving the water molecule in an apical position, more accessible for interactions with the solvent molecules of the second hydration shell which facilitate the exchange process.     

Thermomechanical Analysis of Polysaccharide Hydrogels in Water

Application of thermomechanometry to the measurement of hydrogels containing a large amount of water was carried out by static and dynamic methods. A thermomechanical analyzer (TMA) equipped with a quartz compression probe immersed in water was used. Polysaccharide hydrogels containing ca 98% water were measured. Creep of hydrogels in water was analyzed in a stress range from 1.04⋅10³ to 5.2⋅10³ Pa and loading rate from 0.3⋅10³ to 3.0⋅10³ Pa min⁻¹.Stress relaxation was measured in compressed ratio range from 0.02 to 0.45 m m⁻¹ and in compressing rate was 0.09 to 0.15 m m⁻¹ min⁻¹. Dynamic viscoelasticity was measured by TMA when dynamic Young’s modulus which was larger than 1⋅10⁴ Pa in frequencies ranging from 0.02~0.2 Hz. This revised version was published online in July 2006 with corrections to the Cover Date.