Computer perception of topological symmetry by all-paths algorithm

During the development of our ESESOC system (Expert System for the Elucidation of the Structures of Organic Compounds), computer perception of topological symmetry is essential in searching for the canonical description of a molecular structure, removing the irredundant connections in the structure generation process, and specifying the number of peaks in C-13- and H-1-NMR spectra in the structure evaluation process. In the present paper, a new path identifier is introduced and an algorithm for detection of topological symmetry from a connection table is developed by the all-paths method. (C) 1999 Elsevier Science B.V. All rights reserved.

Developing molecular identification numbers by an all-paths method

A new topological index is devised from an all-paths method. This molecular topological index has highly discriminating power for various kinds of organic compounds such as alkane trees, complex cyclic or polycyclic graphs, and structures containing heteroatoms and thus can be used as a Molecular IDentification number (MID) for chemical documentation. Some published MIDs derived from an all-paths method and their structural selectivity for alkane trees are also reviewed.

HIGH-TEMPERATURE SUPERCONDUCTOR, YBA2CU3O7-X AS ALL-SOLID-STATE LITHIUM CELL

The utility of the high-temperature superconductor, YBa2Cu3O7-x as the cathode material for an all-solid-state lithium cell has been examined. The capacity of YBa2Cu3O7-x is 223 mA h g-1 and the discharge efficiency is > 92%. Measurements of a.c. impedance show that the charge-transfer resistance at the interface of the electrolyte/cathode is very low and increases with the depth-of-discharge of the battery. Studies using X-ray photoelectron spectroscopy (XPS) reveal that the cathode becomes doped with Li+ ions as the cell discharges.

AN ALL-SOLID-STATE LITHIUM POLYANILINE RECHARGEABLE CELL

The performance of an all-solid-state cell having a lithium negative electrode, a modified polyethylene oxide (PEO)-epoxy resin (ER) electrolyte, and a polyaniline (PAn) positive electrode has been studied using cyclic voltammetry, charge/discharge cycling, and polarization curves at various temperatures. The redox reaction of the PAn electrode at the PAn/modifed PEO-ER interface exhibits good reversibility. At 50-80-degrees-C, the Li/PEO-ER-LiClO4/PAn cell shows more than 40 charge/discharge cycles, 90% charge/discharge efficiency, and 54 W h kg-1 discharge energy density (on PAn weight basis) at 50-mu-A between 2 and 4 V. The polarization performance of the battery improves steadily with increase in temperature.

Preparation and characterization of palladium-based composite membranes by electroless plating and magnetron sputtering

Pd and Pd-Ag (24 wt.%) alloy composite membrane were prepared by electroless plating and magnetron sputtering, respectively. The membranes were characterized by scanning electron microscopy (SEM) and H-2 permeation measurement. Commercial microfiltration ceramic membrane were coated with gamma-Al2O3-based layer by the sol-gel method and used as substrate of Pd and Pd-Ag alloy film. Both the as-prepared membranes were shown: to be He gas-tight at room temperature with a thickness of <1 mu m. Permeation results showed that H-2 permeation through these composite membranes is mainly dominated by the surface chemistry of H-2 on or/and in the membranes. The membranes exhibited a high permeation rate of H-2 and a H-2/N-2 permselectivity of higher than 60 in the optimized operation conditions. (C) 2000 Elsevier Science B.V. All rights reserved.

Perovskite-type B-site Bi-doped ceramic membranes for oxygen separation

Novel mixed conducting oxides, B-site Bi-doped perovskites were exploited and synthesized. Cubic perovskite structures were formed for BaBi0.2COyFe0.8-yO3-delta (y less than or equal to 0.4) and BaBixCo0.2Fe0.8-xP3-delta (x=0.1-0.5) The materials exhibited considerable high oxygen permeability at high temperature. The oxygen permeation flux of BaBi0.2Co0.35Fe0.45O3-delta membrane reached about 0.77 x 10(-6) mol/cm(2) s under an air/helium oxygen partial pressure gradient at 900 degrees C, which was much higher than that of other bismuth-contained mixed conducting membranes. The permeation fluxes of the materials increased with the increase of cobalt content, but no apparent simple relationship was found with the bismuth content. The materials also demonstrated excellent reversibility of oxygen adsorption and desorption. Stable time-related oxygen permeation fluxes were found for BaBi0.2CO0.35Fe0.45O3-delta and BaBi0.3Co0.2Fe0.5O3-delta a membranes at 875 degrees C.

Easy fabrication of dense ceramic membrane for oxygen separation

A combined EDTA-citrate complexing method was developed for the easy preparation of mixed oxygen-ionic and electronic conducting dense ceramic membrane for oxygen separation. The nea method takes the advantage of lower calcination temperature for phase formation. lower membrane sintering temperature and higher relative density over the standard ceramic method.

Novel porous metal/ceramic membrane materials

During the past 22 months, the preparation and application of novel porous metal/ceramic membrane materials have been extensively explored in the area of membrane science and catalysis. Thus, new preparation methods and new application concepts in membrane catalysis have been developed.