Correlation analysis of characteristic infrared spectral data of hydantoin derivatives: evidence for vibrational coupling

The characteristic vibrations (ν_CO and ν_CC) of a large number of hydantoin derivatives are reported. Especially the very fine correlations ν_CO(sym) versus ν_CO(asym) (r²=0.985) but also successful correlations of the vibration wave numbers to HAMMETT's substituent constants and some other experimental parameters (pK_s, OxPot, RedPot) as well, corroborate reassignments of previously obtained results [Monatsh. Chem. 92 (1961) 361] and prove the doublet obtained in the region of the CO stretching vibrations to be the symmetrical and anti-symmetrical vibrational modes of a mechanically coupled system of two quasi-symmetrical CO bonds.     

More correlation inequalities for a class of even ferromagnets

Rigorous correlation inequalities are presented for a class of even ferromagnets, which includes the spin-1/2 Ising model and scalar ⁴ models. One of them leads to an extension of the Glimm and Jaffe uniform upper bound on the ⁴ renormalized coupling constant into the nonsymmetric regime.     

Phase behaviour of 1-hexyloxymethyl-3-methyl-imidazolium and 1,3-dihexyloxymethyl-imidazolium based ionic liquids with alcohols,water, ketones and hydrocarbons: The effect of cation and anion on solubility

The liquid–liquid equilibrium (LLE), or solid–liquid equilibrium (SLE) of more than 20 binary systems containing 1-hexyloxymethyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)-imide [C₆H₁₃OCH₂MIM][Tf₂N] with alcohol (butan-1-ol, or hexan-1-ol, or octan-1-ol), water and ketone (3-pentanone, or cyclopentanone) and of 1-hexyloxymethyl-3-methyl-imidazolium tetrafluoroborate [C₆H₁₃OCH₂MIM][BF₄] with alcohol (methanol, or ethanol, or butan-1-ol, or hexan-1-ol, or octan-1-ol), water and ketone (3-pentanone, or cyclopentanone) have been measured. The solubility of dialkoxy-imidazolium salts: (1) 1,3-dihexyloxymethyl-imidazolium bis(trifluoromethylsulfonyl)-imide [(C₆H₁₃OCH₂)₂IM][Tf₂N] in alcohol (butan-1-ol, or hexan-1-ol, or octan-1-ol, or decan-1-ol), in water and hydrocarbon (benzene, hexane and cyclohexane); (2) 1,3-dihexyloxymethyl-imidazolium tetrafluoroborate [(C₆H₁₃OCH₂)₂IM][BF₄] in alcohol (hexan-1-ol, or octan-1-ol, or decan-1-ol) and water have been measured. Measurements were carried out by using a dynamic method from T = 275 K to the boiling point of the solvent. In this work a systematic study of the impact of different factors on the phase behaviour of hexyloxy-imidazolium-based ionic liquids with polar and nonpolar solvents has been presented. Most of the examined systems showed immiscibility in the liquid phase with an upper critical solution temperature (UCST), or complete solubility of the ionic liquid at room temperature in many solvents. An increase in the alkyl chain length of alcohol resulted in an increase in the UCST. The choice of anion was shown to have large impact on the solubility: by changing the anion [Tf₂N]⁻ to [BF₄]⁻, the solubility dramatically decreased and the UCST increased. By contrast, increasing hydrogen bonding opportunities with the solvent by replacing a methyl group with the second alkoxy-group on the imidazolium ring results in an increase of the solubility.     

Bad results from good data

This review highlights some common errors of data evaluation that are frequently found in the literature. They include inappropriate choice of the model for fitting calibration curves, and usage of the correlation coefficient and linearization methods. We then question the notion about the advantage of non-selectivity of sensors in an array and highlight the danger of inadequate data-selection methods.     

Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases

Summary Retention parameters of different hydrocarbon classes were determined on non-polar and medium-polar stationary phases. The relationship between the retention indices, the physicochemical properties and the chemical structure of the solutes (samples) and solvents (liquid phases) was investigated.     

Correlation inequalities for a class of even ferromagnets

We present rigorous correlation inequalities for connectedn-point functions in a class of even ferromagnets. The class includes spin-1/2 Ising models and scalar field models with potential functionV which is even and continuously differentiable withV convex on [0, ). These inequalities are obtained by pushing ahead with the method of Ellis, Monroe, and Newman at its maximum.     

小角X射线散射在高分子研究中的应用

本文综述了小角X射线散射理论,并介绍了小角散射在高分子溶液、结晶聚合物、嵌段共聚物和离聚物等研究中的应用.     

Thermodynamic Properties and Molecular Dipole Moments of Antimony Compounds from Quantum Chemical Evaluations

By the PM3 method, standard values of entropy, heats and Gibbs energies of formation and dipole moments of the molecules have been computed for a series of inorganic and organic antimony compounds. Linear dependences P exper = bP theor (where P is any of the mentioned properties) have been stated, allowing a priori evaluation of thermodynamic characteristics and molecular dipole moments of Sb-containing substances. It has been concluded that triphenylstibinedichloride in benzene solution, as well as triphenylstibinehydroxychloride in dioxane medium, exist in the form of trigonal bipyramid with two axial chlorine and oxygen atoms.     

Reliable Prediction of Shock Sensitivity of Energetic Compounds based on Small‐scale Gap Test through Their Electric Spark Sensitivity

The sensitivity of an energetic compound gives its vulnerability to accidental detonation, which is caused by an unintended stimulus. Shock and electric spark sensitivities of energetic compounds are two important sensitivity parameters for assessment of their safety in working places. Several correlations are introduced for reliable prediction of shock sensitivities of energetic compounds at 90, 95, and 98 % of theoretical maximum density (TMD) according to NSWC using Navy small‐scale gap test through their electric spark sensitivities. For 11 explosives, where experimental data of both shock and electric spark sensitivities were available, the predicted results at 90 % of TMD are compared with the quantum mechanical approach. The root‐mean‐square (rms) deviations of the new and complex quantum mechanical methods at 90 % TMD are 2.38 and 3.95 kbar, respectively, which confirmed the high reliability of the new method. For high explosives with 90, 95, and 98 % TMD, it will be shown that the predicted results of the new method are also much more reliable than one of the best available empirical approaches. A correlation between shock sensitivities on the basis of aluminum gaps with different thicknesses and the pressure required to initiate material pressed to 90 % TMD is also derived.     

Optimizing dewaterability of drinking water treatment sludge by ultrasound treatment: Correlations to sludge physicochemical properties

Sludge dewatering has proven to be an effective method to reduce the volume of sludge. In this study, drinking water treatment sludge (DWTS) was treated by ultra-sonication under variable conditions comparing two sonoreactor types (bath and probe), four frequencies (25, 40, 68, 160 kHz) and four energy density levels (0.03, 1, 3, 5 W/mL). The effects of these conditions were studied using specific resistance to filtration and capillary suction time as measures of dewaterability, and floc size, the Brunauer, Emmett and Teller (BET) specific surface area and Zeta potential to determine treated sludge characteristics. The results indicated that the dewaterability of sonicated sludge improved at relatively low energy densities of 0.03 and 1.0 W/mL, while an optimum for sonication duration (within 10 min) was also identified. Higher frequencies (tested up to 160 kHz) with acoustic energy density of 0.03 W/mL also reduced the dewatering property. At higher energy densities of 3.0 and 5.0 W/mL, dewaterability of sludge deteriorated regardless of ultra-sonication time, with an increase of solubilized organic matter content and severely changed floc characteristics. The deterioration of the dewatering capacity was closely related to the considerably reduced floc sizes, dissolution of proteins and polysaccharides, and to the Zeta potential of sonicated sludge flocs. The dewaterability was not correlated with BET specific surface area. Mechanistic explanations for the observations were discussed by analyzing corrosion patterns of aluminum foil as a measure for cavitation field distribution.