DFT Study on the Effect of Hydrogen-bond Formation on the Adsorption of Aminotriazines on Graphene

DFT calculations have been performed to explore the aminotriazine adsorption on graphene surfaces.Relative energies,equilibrium geometries and electronic structures of monomer and dimer of aminotriazine molecules adsorbed at the surface were investigated and analyzed in details.It was found that the hydrogen atoms in the NH2 group of aminotriazine molecules are directed toward the graphene surface,and the adsorption energy increases as the NH2 group is added.The adsorbed aminotriazine molecules facilely form a dimer through the hydrogen bonding interactions,and the two aromatic rings of optimized structure of 2-amino-1,3,5-triazine(B) dimmer(denoted by B2) and melamine(D) dimmer(denoted by D2) are parallel to the graphene sheet.The large deviation of the averaged adsorption energy of B2 and D2 compared to monor adsorption may reflect the increase of π-π repulsion and the effect of hydrogen bond formation.The electronic structure analyses reveal that the formation of hydrogen bonds in melamine dimer has great influence on the adsorption mode at the graphene surface.     

Investigations on the influence of the substrate on the crystal structure of sputtered LiCoO2

The influence of the uppermost substrate layer on the structural properties of sputtered lithium cobalt oxide (LiCoO₂) is discussed in this work. For this purpose, bare, oxidized, and platinum-coated silicon wafers, as well as stainless steel and titanium sheets, were used as substrates. The resulting crystal structure of LiCoO₂ deposited on these substrates was analyzed and discussed. The LiCoO₂ thin films were deposited by RF magnetron sputtering with different film thicknesses. A subsequent annealing step at 700 °C was performed to induce the crystallinity of LiCoO₂. The crystal orientation was determined by X-ray diffraction. The obtained results show a strong dependency of LiCoO₂'s crystal structure on the surface the film is deposited on. However, the strong influence of the film thickness reported in previous publications could not be observed. If LiCoO₂ is deposited on the substrates with a metallic surface, a strong (003) preferential orientation is obtained for a wide range of film thicknesses. In contrast, sputtering of LiCoO₂ on bare and on oxidized silicon wafers results in a (101) dominated crystal structure for the different film thicknesses. These experiments show the importance of the characterization of LiCoO₂'s crystal structure in the intended battery setup.     

Effect of the temperature on the thermodynamic characteristics of the ion-exchange separation of substances on ionites

The basic results on the effect of temperature on the equilibrium and thermodynamic characteristics of ion-exchange systems and the use of this effect in developing reagentless methods for ion-exchange separation are considered.     

La传感器在测定铝液凝固过程中La活度研究

微量稀土加入铝或铝合金中，如果加入方法、数量、时间得当，可明显改善材料的多项性能．稀土对铝及铝合金的影响规律和作用机理，已取得了一些进展，但对稀土铝合金的热力学性质，尤其是溶解态稀土的研究少有报导［‘，2］．本工作采用L即．95C。。。。FZ。。多晶作为固体电解     

The impact of the alkali cation on the mechanism of the electro-oxidation of ethylene glycol on Pt

By means of in situ IR spectroscopy we investigate the effect of dissolved alkali cations on the electro-oxidation of ethylene glycol on platinum in alkaline media. The results revealed that the increase in the oxidation currents (Li(+) < Na(+) < K(+)) is reflected in the increase in the ratio between carbonate and oxalate produced.     

X-ray study on the effect of moisture on the crystalline state of cellulose

A method is presented for measuring the change of the intensity of x-ray diffraction peaks of cellulose specimens as a consequence of humidity changes of the specimens. Measurements performed showed a decrease of this intensity after drying pulp specimens initially kept in humid air. Thus the order in cellulose decreased during drying.     

Studies on the effect of non-electrolytes on the stability of copper ferrocyanide sol

Summary In general the addition of non-electrolyte to hydrophobic sols results into an irregular change in the stability of the latter, towards electrolyte coagulation. Precipitation concentration of potassium chloride for copper ferrocyanide sol changes in the presence of ethyl alcohol, glycol or glycerol. Ethyl alcohol sensitizes while others stabilise the sol to different extents. In presence of these alcohols, electrolytic coagulation of copper ferrocyanide sol is attended by a decrease in the conductance and hydrogen ion concentration as compared to a pure sol (sol without non-electrolyte).

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Zusammenfassung Im allgemeinen verursacht das Zufügen von Nicht-Elektrolyten zu hydrophoben Solen eine irregul?re ?nderung der Stabilit?t der letzteren hinsichtlich der Elektrolytkoagulation. Die F?llungskonzentration von Kaliumchlorid für Kupfer-Ferrocyanid-Sol ?ndert sich bei Gegenwart von ?thylalkohol, Glykol oder Glycerin. ?thylalkohol sensibilisiert, w?hrend die anderen das Sol in verschiedenem Ausma\ stabilisieren. In Gegenwart dieser Alkohole ist die Elektrolytkoagulation des Kupfer-Ferrocyanid-Sols von einer Abnahme der Leitf?higkeit und der Wasserstoffionenkonzentration, verglichen mit den reinen Solen ohne Nicht-Elektrolyt begleitet.

     

镁电沉积研究评述

Mg离子二次电池是有望用于电动汽车的“绿色”蓄电池，它比Li离子二次电池低价、较高的安全性和环境友好及可大电流、大容量放电。本文对迄今为止关于镁的电沉积及镁离子二次电池的电解质溶液的研究进行综述；并对今后的研究提出了设想。     

Microcalorimetric investigations on the influence of propolis on the bacterium micrococcus luteus

Propolis or bee-glue is the third important product of honey bees after honey and wax. Known for thousands of years for its curative effects it is finding evermore attention in alternative and classical therapy in recent times against, e.g. infections, inflammations, dermatologic diseases and in wound healing.

Microcalorimetric experiments were performed on the influence of several propolis samples from Germany, Uruguay, Ethiopia and of a commercial propolis tincture on growth and metabolism of the recommended gram-positive bacterium Micrococcus luteus. Propolis extracts were prepared following established recipies for the water-soluble and insoluble components and the precipitate.

Addition of these extracts to a growing M. luteus culture in different growth phases resulted in a strong decline of the heat production rate, a prolongation of the lag phase or an introduction of a new, second lag phase, while the form of the calorimetric power-time curve remained unchanged. The calorimetric response showed a linear dependence on the propolis concentration. Although the quantitative gain of the extracts from the different propolis samples was nearly constant, the effects varied considerably between the specimens used.

The calorimetric investigations were supplemented by polarographic oxygen monitoring and by the standard agar well technique to determine the growth inhibition factor of the propolis extracts.     

MCM-41表面氧化铜的分散研究

金属离子修饰的M41S介孔分子筛催化剂体系是当前多相催化剂研究的热点.虽然有关介孔分子筛金属离子修饰的方法有多种[1],但均存在着负载的金属粒子在载体表面负载量低或分散不均匀等缺点;采用本课题组的有机官能团化法[2]可以得到高分散度和高负载量的介孔分子筛负载金属氧化物     

Effect of the Nature of the Dopant on the Response of a Sensor Array Based on Polyaniline

The effect of the nature of the dopant on the response of a sensor array based on films of polyaniline (PAn) under the influence of the vapor of various organic solvents was studied. It was established that the main factors determining the magnitude of the response of PAn films are the morphology of the films and the accepting power of the analyte molecules (in the case of "standard" acid dopants) and also the possibility of additional donor–acceptor interaction between the analyte molecules and the dopant (in the case of heteropoly acid dopants). It was shown that with heteropoly acids as dopants of PAn it is possible to increase substantially the selectivity of the response of the sensor array.     

NMR Studies on the Effect of Solvents on the Dimerization of Benzoic Acid

The chemical shifts of carboxyl proton in benzoic acid have been measured in a variety of solvents. The characteristic monomer and dimer chemical shifts have been evaluated at 23°. A detailed discussion is given to illustrate the solvent shifts of carboxyl proton, from which the dielectric constant of solvent is considered as the main factor. The plot of carboxyl proton shift against (∈—1)/(∈+1) reveals a roughly linear dependence, indicating that a high field shift will be brought about by an increasing dielectric constant of solvent. Another linear relationship between log (δ—δ_D) and log ∈ suggests that an increase of ∈ will destroy the cyclic dimer, leading to an increase of the monomeric population and therefore to a higher field of the carboxyl proton signal.     

Computer investigations on the mechanism of the influence of quencher concentration on the rate of simple bimolecular reaction

Molecular dynamics investigations on the influence of the concentration of B (quencher) on the rate coefficient, k(t), for the reaction A+B-->C+B are continued [M. Litniewski, J. Chem. Phys. 123, 124506 (2005); 124, 114501 (2006)]. The problem is investigated by analyzing the excess in the two-particle probability density function and in its radial moments. The simulations have been performed for the deterministic systems as gas and liquid as well as for the Brownian system. The influence of moderate changes of the reaction radius resulting in changes of the activation energy has been also considered. The most important result is that the excess in k(t) may be not only a direct consequence of fluctuations in concentrations. For the gas, the excess in the mean radial velocity of A towards B dominated over the excess in the value of the probability density function. As a result, the excess in k(t) was negative in spite of the excess in the relative spatial correlations between A and B was positive. The excess in the mean radial velocity was completely unimportant for dense liquids and the Brownian system.     

Study on the stability of the serotonin and on the determination of its acidity constants

The present work aimed at describing the spectral behaviour of the serotonin and to evaluate its acidity constants using three different methods, using two spectrophotometry titrations and a third method that involved point-by-point analysis, which permitted to monitor closely and determine the evolution of the serotonin species in solution as a function of time. The three methods allowed estimation of three acidity constants associated to the same number of functional groups that form part of the molecule. The results given by the point-by-point analysis were: log(beta1) = 24.95 +/- 0.12; log(beta2) = 20.20 +/- 0.10; log(beta3) = 10.89 +/- 0.018.     

Effect of ortho-Substituents on the Free-Radical Polymerization of N-Phenylmethacrylamides and on the Thermal Stability of the Polymers

Ceiling temperatures (T_c) and reactivities of N-phenylmethacrylamide (PMAm) and o-substituted PMAm's in free-radical polymerization and the thermal stability of the polymers obtained were investigated. Although PMAm and o-substituted analogs gave the same T_c, 123°C at 0.64 mol/L in N,N-dimethylformamide, that of 2,6-dimethyl-PMAm was found to be as low as 65°C. These findings are interpreted in terms of steric hindrance as a consequence of the bulkiness of the 2- and 6-substituents and of the rigid and planar structure expected for the polymers. In copolymerization with styrene, the o-monosubstituted PMAm's were estimated to be more reactive than PMAm by a factor of about 3 except for o-phenyl-PMAm. The enhanced reactivity of the PMAm with a relatively small o-substituent is explained by ground-state strain of the monomer tending toward a planar structure. 2,6-Dimethyl-PMAm and o-phenyl-PMAm showed lower and slightly higher reactivities than PMAm, respectively, probably due to the blocking effect of these substituents against the approaching polymer radical. Enhancement of thermal degradation owing to the substitution was confirmed by means of thermogravimetric analyses of the polymers. The polymers from the 2,6-dimethyl-substituted and the o-monosubstituted PMAm' exhibited similar maximum-degradation-rate temperatures.     

成骨肿瘤细胞在纳米氧化钛陶瓷表面的生物活性研究

以羟基磷灰石和氧化镁为晶粒生长抑制剂制备的纳米氧化钛陶瓷为研究对象, 采用体外成骨细胞Ros17/28与材料复合培养的方法, 通过MTT法、荧光染色法和SEM细胞形貌观察等手段综合判断细胞在材料表面的活性, 以此评价纳米氧化钛陶瓷的生物活性. 结果表明, 以羟基磷灰石为晶粒生长抑制剂的氧化钛陶瓷晶体颗粒尺寸达到纳米级, 其生物活性超出了以氧化镁为晶粒生长抑制剂的氧化钛陶瓷和纯羟基磷灰石陶瓷, 具有优异的生物相容性, 是生物活性陶瓷.     

富硒米对大鼠细胞免疫功能影响的实验研究

为探讨富硒米的剂量对大鼠免疫功能的影响和富硒米用于保健食疗提供有意义的实验依据,选用纯种ＳＤ大鼠４０只,随机分为高中低三个剂量组,分别给予富硒米和常规饲料喂养３０ｄ,称重,取血做Ｔ淋巴细胞转化和自然杀伤细胞活性试验。结果表明：①富硒米能显著提高大鼠Ｔ淋巴细胞转化率,中剂量组与对照组比较有显著性差异（ｔ检验,Ｐ〈０．０５）。②富硒米大鼠ＮＫ活性对照比较,没有显著性差异 。结论是富硒米能显著提高大鼠Ｔ     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shifts of the ring protons on the pH of the medium for a number of 4-hydroxyquinoline derivatives was studied by means of PMR spectroscopy. The dipolar and uncharged hydroxy forms exist in equilibrium in aqueous solutions. The effect of intramolecular hydrogen bonding on the character of the dependence of the chemical shift on the pH of the medium in the case of 3-piperidinomethyl-4-hydroxyisoquinoline was investigated. The possibility of the separate protonation of the ring nitrogen and the side-chain nitrogen in 3-piperidinomethyl-4-hydroxyisoquinoline was established. The distribution of the -electron density in 4-hydroxyisoquinoline is in good agreement with its chemical behavior.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1546–1549, November, 1971     

Effect of solvent-water mixtures on the prototropic equilibria of fluorescein and on the spectral properties of the monoanion

A spectral resolution procedure was used to resolve the absorption, excitation and emission spectra of the fluorescein monoanion in a number of solvent-water mixtures. This permitted an analysis of the effect of the solvent environment on the spectral properties of the monoanion and on the lactone/monoanion/dianion transitions of fluorescein. The monoanion excitation and emission spectra show relatively small changes with changing environment, a behavior that is related to the hydrogen-bonding environment of the solvent-water mixtures. There is also a general increase in the quantum yield of the monoanion from 0.36 in water to values up to 0.49 in the solvent-water mixtures. The presence of solvent also results in a general increase in the lactone content and in the monoanion:dianion and lactone:monoanion ratios. General polarity effects alone cannot account for the observed effects on the prototropic transitions indicating that specific solute-solvent effects involving hydrogen bonding perturb the prototropic equilibria of fluorescein.