Effect of polymerization conditions on o‐phenylenediamine and o‐phenetidine oxidative copolymers

A series of new o‐phenylenediamine (OPD)/o‐phenetidine (PHT) copolymers with partly phenazine‐like structures has been successfully synthesized at three polymerization temperatures by chemically oxidative polymerization in four different polymerization media. The molecular structures and properties of the resulting OPD/PHT polymers were investigated by IR, UV–vis and high‐resolution ¹H NMR spectroscopies, and DSC, in order to ascertain the effect of reaction temperature, comonomer ratio and acid medium. The copolymerization mechanism of OPD with PHT monomers has been proposed. It is found that the statistical OPD/PHT copolymer obtained at a temperature of 118 °C has a higher degree of polymerization than that obtained at 12–17 °C. The OPD content in the copolymers calculated from NMR spectroscopic analysis is higher than that in the feed OPD content, whereas the OPD content calculated from element analysis is slightly lower than the feed OPD content. It can be predicted that denitrogenation takes place in the OPD units during the polymerization process at OPD/PHT molar ratios of 90/10 and 100/0. These OPD/PHT copolymers exhibit a much better solubility than the OPD homopolymer, hence suggesting an incorporation of PHT units into the phenazine structure of the homopolymer. The thermal behavior of the copolymers was also studied. Copyright © 2004 Society of Chemical Industry     

2，6-萘二甲酸二甲酯在有机溶剂中溶解度的测定与关联

Solubility of dimethyl-2,6-naphthalene dicarboxylate in acetic acid, N,N-dimethylfonnamide, N,N-dimethyl acetamide, dimethyl sulphoxide, and N-methyl-2-ketopyrrolidine were determined using a dynamic method. The measured systems were correlated by UNIFAC group contribution method. A new main group （aromatic ester, ACCOO） was defined to express the activity coefficients of the aromatic ester. New interaction parameters of the ACCOO group were expressed as the first-order function of temperature and were determined from the experimental data. The calculated results for the new interaction parameters were satisfactory. The measured systems were also correlated with the Wilson and 2-h models, and the results were compared with those of the UNIFAC model.     

Hybrid numerical scheme for time-evolving wave fields

Many problems in geophysics, acoustics, elasticity theory, cancer treatment, food process control and electrodynamics involve study of wave field synthesis (WFS) in some form or another. In the present work, modelling of wave propagation phenomena is studied as a static problem, using finite element method and treating time as an additional spatial dimension. In particular, WFS problems are analysed using discrete methods. It is shown that a fully finite element-based scheme is very natural and effective method for the solution of such problems. Distributed WFS in the context of two-dimensional problems is outlined and incorporation of any geometric or material non-linearities is shown to be straightforward. This has significant implications for problems in geophysics or biological media, where material inhomogeneities are quite prevalent. Numerical results are presented for several problems referring to media with material inhomogeneities and predefined absorption profiles. The method can be extended to three-dimensional problems involving anisotropic media properties in a relatively straightforward manner. Copyright © 2006 John Wiley & Sons, Ltd.     

Thermodynamics-inspired inverse halftoning viamultiple halftone images

Based on an analogy between thermodynamics and Bayesian inference,inverse halftoning was formulated using multiple halftone images based on Bayesian inference using the maximizer of the posterior marginal(MPM) estimate.Applying Monte Carlo simulation to a set of snapshots of the Q-Ising model,it was demonstrated that optimal performance is achieved around the Bayes-optimal condition within statistical uncertainty and that the performance of the Bayes-optimal solution is superior to that of the maximum-a-posteriori(MAP) estimation which is a deterministic limit of the MPM estimate.These properties were qualitatively confirmed by the mean-field theory using an infinite-range model established in statistical mechanics.Additionally,a practical and useful method was constructed using the statistical mechanical iterative method via the Bethe approximation.Numerical simulations for a 256-grayscale standard image show that Bethe approximation works as good as the MPM estimation if the parameters are set appropriately.     

绥高#2线线路保护2动作分析

对高岭站2009年6月15日绥高#2线线路保护动作的原因进行深入分析,介绍处理措施。     

Ultrasonic crack characterization via a constrained inversion algorithm

The Kirchhoff approximation is used to show that the time domain impulse response of an isolated flat crack can be given a simple geometrical interpretation in terms of the derivative of a projected length function. For an elliptical crack, this derivative can be obtained explicitly to yield the two edge-diffracted waves which originate from the flashpoints of the crack. An explicit coordinate invariant expression is obtained from this elliptical crack solution which relates the time difference, t, between the arrival of these edge-diffracted waves and the crack size and orientation. Previously, we have proposed that this expression, together with t measurements in different scattering directions, could be used in a regression analysis as the basis for performing a constrained inversion of crack scattering data (i.e., where we attempt to obtain the best equivalent flat elliptical crack that fits the scattering measurements). Here we will demonstrate some results of applying the proposed algorithm using noisy synthetic data. The sensitivity of the results to both, number of measurements and transducer orientation, will be discussed.     

Edge diffraction correction for 3D scattering center modeling based on the shooting and bouncing ray technique

In the traditional scattering center extraction method based on the shooting and bouncing ray(SBR) technique,only the physical optics contribution of the target is considered.However,the physical optics method is unable to describe the contribution of the actual edge diffraction.By comprehensively considering the specular reflection and edge diffraction contribution of the target,an edge diffraction correction method for 3D scattering center modeling based on the SBR technique is proposed.Using the SBR technique and combining the image domain ray tube integration and equivalent edge currents method,the edge diffraction correcting formula for the 3D inverse synthetic aperture radar image is derived.Simulation results show that the proposed method is able to effectively improve the modeling accuracy of the 3D scattering center.     

Molecular Dynamics Simulations Based on 1-Phenyl-4-Benzoyl-1-Hydro-Triazole ERRα Inverse Agonists

Estrogen-related receptor α (ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, molecular dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was positively correlated with the biological activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biological activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists.     

Solubility and Aggregation of Selected Proteins Interpreted on the Basis of Hydrophobicity Distribution

Protein solubility is based on the compatibility of the specific protein surface with the polar aquatic environment. The exposure of polar residues to the protein surface promotes the protein’s solubility in the polar environment. The aquatic environment also influences the folding process by favoring the centralization of hydrophobic residues with the simultaneous exposure to polar residues. The degree of compatibility of the residue distribution, with the model of the concentration of hydrophobic residues in the center of the molecule, with the simultaneous exposure of polar residues is determined by the sequence of amino acids in the chain. The fuzzy oil drop model enables the quantification of the degree of compatibility of the hydrophobicity distribution observed in the protein to a form fully consistent with the Gaussian 3D function, which expresses an idealized distribution that meets the preferences of the polar water environment. The varied degrees of compatibility of the distribution observed with the idealized one allow the prediction of preferences to interactions with molecules of different polarity, including water molecules in particular. This paper analyzes a set of proteins with different levels of hydrophobicity distribution in the context of the solubility of a given protein and the possibility of complex formation.     

Sulfur in chromia

The solubility of sulfur in chromia has been studied in H₂-H₂O-H₂S tagged with³⁵S at 973 and 1173 K at low oxygen and sulfur partial pressures typical for coal gasification-systems. For monocrystalline samples, it has been shown that sulfur-containing species are only present adsorbed on the surface of the specimens and can be removed by ultrasonic cleaning in acetone. The surface coverage after 4 weeks of exposure to H₂-H₂O-H₂S was between 2.8 and 19.3% of a monolayer. In polycrystalline chromia, sulfur was located only in pores and cracks of the sample. In dense, compact areas of the specimens the solubility of sulfur was below the detection limit of autoradiography, which was estimated to be better than 0.17 ppm.