New Method for Catalyst Powder Manufacturing Based on Solvent Combustion

A new method for the synthesis of fine catalyst powders is presented. Catalyst precursors are dissolved in an ethanol-water mixture which is burned through a nozzle-type burner. As a result, catalyst powders are formed and removed from flue gases through a filter. LaMnO₃ catalysts for the catalytic combustion of methane have been prepared, characterised (TEM, XRD) and compared with a reference manfacturing method (the citrates one) showing promising, though improvable, results. This revised version was published online in August 2006 with corrections to the Cover Date.     

A molecular orbital explanation for the B?N bond shortening in H3BNH3 on going from the gaseous to the solid state

A simple molecular orbital model has been applied to explanation of the B? N bond shortening in H₃BNH₃ on going from the gaseous to the solid state. In this model, the shortening is attributed to the bond order increase that is caused by the fact that each atom in the crystal experiences different external electrostatic potential to each other and thus the orbital energy level of each atom is changed. To illustrate this model, Effective Fragment Potential (EFP) method has been applied to the system consisting of a H₃BNH₃ molecule and 30 dipole moments whose magnitudes are determined by Lorentz's local field theory. This EFP computation has brought significant B? N bond shortening (1.668 → 1.623 Å), which is about 50% of the actual shortening. The factor of the remaining discrepancy has been analyzed by Morokuma decomposition under EFP and localized orbital analysis. These analyses have revealed that the remaining discrepancy is almost compensated by incorporating the dihydrogen bonds (B? H···H? N) that are formed by the orbital interaction between the bonding orbital of the B? H and the antibonding orbital of the N? H. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

均匀带电圆盘的静电势问题

讨论了均匀带电圆盘静电势问题的两种解法，即延拓法和方程法，澄清了延拓法求解中的一些错误。     

Lipophilic counterion effect on aggregation and adsorption behavior of quaternary ammonium surfactants

The obvious different aggregation and adsorption behavior of six newly quaternary ammonium surfactants with different lipophilic counterions has been discoverd by measurements of equilibrium and dynamic surface tension, fluorescence and conductivity. Interestingly, the critical micelle concentration (CMC) and its surface tension γ_CMC decrease with the increasing counterion chain length. However, three methods have confirmed that an exception of CMC increases slightly from C₁₆NC₁ to C₁₆NC₂. According to experimental results, a balanced mechanism between hydrophobicity and electrostatic of counterion is proposed. Besides, the dynamic surface tension results show the diffusion coefficient increases with the increasing counterion length both at a short time (D_t?→?0) and long time (D_t?→?∞), which indicates a faster adsorption process. Unlike the inorganic counterion, the diffusion coefficient decreases with the increase of hydrophobic chain length. This is attributed to the strong electrostatic interactions between counterions and cationic headgroups.     

在轴向气流作用下液体轴对称抛撒二次破碎的实验研究

液体轴对称抛撒的实验研究是以云雾爆轰武器的研制为背景的。为了研究轴向气流作用下液体轴对称抛撒二次破碎所形成的雾化场特性,本文利用两台激波管并对之加以改造,成功地在实验室实现了轴向气流作用下液体的轴对称抛撒。为了研究其雾化场的远场特性,本文利用激光粒子测量仪获得了在不同实验工况和不同位置下的雾化场SMD分布曲线。实验数据表明,由于轴向气流速度的增加,液体破碎的Weber数得到了提高,导致二次破碎初期雾化场的SMD随之减小;随着抛撒驱动压力的提高,二次破碎初期雾化场的SMD也随之减小;在同一工况下,雾化场SMD随着测量位置与喷口距离的增加而变大。     

Orientation Control of Photo‐Immobilized Antibodies on the Surface of Azobenzene‐Containing Polymers by the Introduction of Functional Groups

In our photo‐induced immobilization technique for an antibody (IgG) using azopolymers, the introduction of COOH and NMe₂ into the azopolymers, which can introduce surface charges, strongly affected the immobilization properties such as the efficiency of immobilization and the activity of the immobilized IgG (i.e., the orientation of the immobilized IgG). The introduction of COOH promoted a more active orientation of the immobilized IgG. The orientation was determined during the adsorption process onto the azopolymer surface in solution before photo‐immobilization, and was maintained during the photo‐immobilization. The surface charge of the azopolymer appears to be an important factor for IgG orientation, which involves electrostatic interactions between its Fab and the azopolymer surface.

     

Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity

A five point pharmacophore was generated using PHASE for a series of nitroaromatic compounds and their congeners as antitubercular agents. The generated pharmacophore yielded significant 3D‐QSAR model with r² of 0.890 for a training set of 92 molecules. The model also showed excellent predictive power with correlation coefficient Q² of 0.857 for a test set of 31 compounds. The pharmacophore indicated that presence of a nitro group, a piperazine moiety, one aromatic ring feature and two acceptor features are necessary for potent antitubercular activity. The pharmacophore was supported by electronic property analysis using density functional theory (DFT) at B3LYP/3–21*G level. Molecular electrostatic profile of the compounds was consistent with the generated pharmacophore model, particularly appearance of localized negative potential regions near both the oxygen atoms of nitro group extending laterally to the isoxazole ring system/amide bond in the most active compounds. Calculated data further revealed that all active compounds have smaller LUMO energies located over the nitro group, furan ring, and isoxazole ring/amide bond attached to it. Higher negative values of LUMO energies concentrated over the nitro group are indicative of the electron acceptor capacity of the compounds, suggesting that these compounds are prodrugs and must be activated by TB‐nitroreductase. The results obtained from this study should aid in efficient design and development of nitroaromatic compounds as antitubercular agents. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Assessment of linear finite‐difference Poisson–Boltzmann solvers

CPU time and memory usage are two vital issues that any numerical solvers for the Poisson–Boltzmann equation have to face in biomolecular applications. In this study, we systematically analyzed the CPU time and memory usage of five commonly used finite‐difference solvers with a large and diversified set of biomolecular structures. Our comparative analysis shows that modified incomplete Cholesky conjugate gradient and geometric multigrid are the most efficient in the diversified test set. For the two efficient solvers, our test shows that their CPU times increase approximately linearly with the numbers of grids. Their CPU times also increase almost linearly with the negative logarithm of the convergence criterion at very similar rate. Our comparison further shows that geometric multigrid performs better in the large set of tested biomolecules. However, modified incomplete Cholesky conjugate gradient is superior to geometric multigrid in molecular dynamics simulations of tested molecules. We also investigated other significant components in numerical solutions of the Poisson–Boltzmann equation. It turns out that the time‐limiting step is the free boundary condition setup for the linear systems for the selected proteins if the electrostatic focusing is not used. Thus, development of future numerical solvers for the Poisson–Boltzmann equation should balance all aspects of the numerical procedures in realistic biomolecular applications. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Reversible DNA condensation induced by a tetranuclear nickel(II) complex

DNA condensing agents play a critical role in gene therapy. A tetranuclear nickel(II) complex, [Ni^II₄(L?2H)(H₂O)₆(CH₃CH₂OH)₂] ? 6NO₃ (L=3,3',5,5'‐tetrakis{[(2‐hydroxyethyl)(pyridin‐2‐ylmethyl)amino]methyl}biphenyl‐4,4'‐diol), has been synthesized as a nonviral vector to induce DNA condensation. X‐ray crystallographic data indicate that the complex crystallizes in the monoclinic system with space group P2₁/n, a=10.291(9), b=24.15(2), c=13.896(11) Å, and β=98.175(13)°. The DNA condensation induced by the complex has been investigated by means of UV/Vis spectroscopy, fluorescence spectroscopy, circular dichroism spectroscopy, dynamic light scattering, atomic force microscopy, gel electrophoresis assay, and zeta potential analysis. The complex interacts strongly with DNA through electrostatic attraction and induces its condensation into globular nanoparticles at low concentration. The release of DNA from its compact state has been achieved using the chelator ethylenediaminetetraacetic acid (EDTA) for the first time. Other essential properties, such as DNA cleavage inactivity and biocompatibility, have also been examined in vitro. In general, the complex satisfies the requirements of a gene vector in all of these respects.