Common subgraph isomorphism detection by backtracking search

Graph theory offers a convenient and highly attractive approach to various tasks of pattern recognition. Provided there is a graph representation of the object in question (e.g. a chemical structure or protein fold), the recognition procedure is reduced to the problem of common subgraph isomorphism (CSI). Complexity of this problem shows combinatorial dependence on the size of input graphs, which in many practical cases makes the approach computationally intractable. Among the optimal algorithms for CSI, the leading place in practice belongs to algorithms based on maximal clique detection in the association graph. Backtracking algorithms for CSI, first developed two decades ago, are rarely used. We propose an improved backtracking algorithm for CSI, which differs from its predecessors by better search strategy and is therefore more efficient. We found that the new algorithm outperforms the traditional maximal clique approach by orders of magnitude in computational time. Copyright © 2004 John Wiley & Sons, Ltd.     

Apparatus for studies of high-temperature chemical reactions in single particle systems

We report a compact microgravity flight apparatus for characterization of high-temperature chemical reactions in single particle systems. The apparatus employs an infrared CO(2) laser to ignite 1-5 mm samples while video images, thermocouple measurements, laser on/off status, and XYZ accelerometer signals are synchronously recorded. Different operating modes permit preignition quenching, ignition, and combustion experiments to be performed. The apparatus was successfully utilized during microgravity experiments on board NASA research aircraft.     

Methacrylate hydrogels reinforced with bacterial cellulose

Composite hydrogels consisting of nanofibrous bacterial cellulose (BC) embedded in a biocompatible polymeric matrix of various methacrylates were synthesized by UV polymerization using the ‘ever‐wet’ technique. The effect of monomer(s) type and ratio, system dilution at polymerization, monomer(s) hydrophilicity, crosslink density and cellulose/hydrogel ratio was investigated. The effect of BC reinforcement on equilibrium swelling depends on whether the neat gel swells more when brought into contact with water. The major improvement achieved by introduction of 1%–2% BC concerns mechanical properties. Compared with neat gels, the storage shear modulus G′ increased by a factor 10‐20, and the loss part G″ also rose significantly. The compression modulus ranged from 2 to 5.5 MPa for composites swollen to equilibrium (20‐70 wt% water). The BC‐hydrogel composites are considered for application in the tissue engineering area. Copyright © 2012 Society of Chemical Industry     

Design methodology for barrier‐based two phase flow distributor

The barrier‐based distributor is a multiphase flow distributor for a multichannel microreactor which assures flow uniformity and prevents channeling between the two phases. For N number of reaction channels, the barrier‐based distributor consists of a gas manifold, a liquid manifold, N barrier channels for the gas, N barrier channels for the liquid, and N mixers for mixing the phases before the reaction channels. The flow distribution is studied numerically using a method based on the hydraulic resistive networks (RN). The single phase hydraulic RN model (Commenge et al., 2002;48:345–358) is extended for two phases gas‐liquid Taylor flow. For Re_GL <30, the accuracy for the model was above 90%. The developed‐model was used to study the effects of fabrication tolerance and barrier channel dimensions. A design methodology has been proposed as an algorithm to determine the required hydraulic resistance in the barrier channels and their dimensions. This methodology is demonstrated using a numerical example. © 2012 American Institute of Chemical Engineers AIChE J, 2012     

Limiting withdrawal rate and maximum film thickness during dip-coating of titania sols onto a Si substrate

The article highlights new insights into production of thin titania films widely used as catalyst support in many modern reactors including capillary microreactors, microstructured fixed-bed reactors and falling film microreactors. Dip-coating of a titania sol onto a Si substrate has been studied in the range of the sol viscosities of 1.5-2.5 mPa s and the sol withdrawal rates of 0.2-18 mm/s. Different viscosities of sols were created by addition of desired amounts of nitric acid to the synthesis mixture of titanium isopropoxide and Pluronic F127 in ethanol which allowed to control the rate of the condensation reactions. Uniform mesoporous titania coatings were obtained at the solvent withdrawal rates below 10 mm/s at sol viscosities in the range from 1.6 mPa s to 2.5 mPa s. There exists a limiting withdrawal rate corresponding to a capillary number of ca. 0.01 beyond which uniform titania films cannot be obtained. Below the limiting withdrawal rate, the coating thickness is a power function of the sol viscosity and withdrawal rate, both with an exponent of 2/3. The limiting withdrawal rate increases as the solvent evaporation rate increases and it decreases as the sol viscosity increases.