Combinatorial Chemistry & High Throughput Screening - Volume 10, Issue 2, 2007

These special issues (Vol. 10, No. 1 and Vol. 10, No. 2) are devoted to progress in the area of Combinatorial Heterogeneous Catalysis (CHC), which can be considered to be the general application of combinatorial and high-throughput methods and strategies in materials research. Heterogeneous catalysis plays a vital role if our everyday lives. All pollution-free and environmentally friendly industrial processes in oil r Read More

We discuss thoroughly aspects and issues for the development of a bespoke, but generic, electronic infrastructure designed to cope with the dynamic in high-throughput experimentation and knowledge management, is applicable to large or contract research organizations. We present the first generation of an informatics platform developed for TOPCOMBI, a research project funded by the European Commission for Na Read More

Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept “combinatorial computational chemistry” has been proposed by introducing the concept of co Read More

Partial oxidation of propylene was investigated at 1 atm pressure over Rh/TiO2 catalysts as a function of reaction temperature, metal loading and particle size using high-throughput methods. Catalysts were prepared by ablating thin sheets of pure rhodium metal using an excimer laser and by collecting the nanoparticles created on the external surfaces of TiO2 pellets that were placed inside the ablation plume. Rh nanoparticle Read More

In this study, artificial neural networks (ANNs) were used to reveal a quantitative relationship between catalytic composition and catalytic activity. This relationship was predefined using a hypothetical experimental space described by a multidimensional polynomial. The predictive ability of ANNs was investigated, i.e. an attempt was done to evaluate how ANNs can envisage a given hypothetical experimental space. Data set Read More

High-throughput approaches were applied to the discovery of more efficient catalysts for various applications in emissions control. The screening approach was based on a hierarchy of qualitative or semi-quantitative primary screens for discovery of hits and quantitative secondary screens for confirmation and scale-up of leads. In this work, primary screening was carried out by fast scanning mass spectrometry (SMS) for NOx a Read More

The Selox is a catalytic benchmark for the selective CO oxidation reaction in the presence of H2, in the form of mathematical equations obtained via modelling of experimental results. The optimisation efficiencies of several Global Optimisation algorithms were studied using the Selox benchmark. Genetic Algorithms, Evolutionary Strategies, Simulated Annealing, Taboo Search and Genetic Algorithms hybridised with Kno Read More

Dr. Jozsef L. Margitfalvi received his M.S. degree in Chemical Engineering in Moscow at Mendlejeff Chemical Technological University in 1965 with a strong emphasis in petroleum chemistry and refinery technology. After 4 years of industrial practice in Hungary, he continued his study as a postgraduate student in Moscow. He investigated homogeneous catalytic epoxidation of cyclohexene and received his Ph.D. degree in 1 Read More