Diversity management for efficient combinatorial optimization of materials

We describe the issues of evolutionary library design in the frame of Material and Catalyst discovery. Concepts of diversity management on material library to enhance the efficiency of the optimization are proposed. The diversity monitoring is implemented by two different approaches. The first deals with a dynamic monitoring of mutation and crossover rates whereas the second involves a selection step based on sample “distance”. Simulations of optimization are performed on a surface response which is designed to mimic realistic data. Algorithm performances are compared in terms of both efficiency and reliability.     

Carbon–air fuel cell development to satisfy our energy demands

Carbon is an exceptionally versatile fuel source, with excellent conductivity properties and an extraordinarily high energy density. This paper describes the evolution of carbon–air fuel cells to produce electrical energy, the use of renewable carbon in carbon-neutral processes and greenhouse gas reduction and the long-term future of such cells. Paper presented at the Third International Conference on Ionic Devices (ICID 2006), Chennai, Tamilnadu, India, Dec. 7–9, 2006.     

High-throughput screening of binary catalysts for oxygen electroreduction

A series of Pt based and non-Pt catalysts for proton exchange membrane fuel cell (PEMFC) and direct methanol fuel cell (DMFC) have been evaluated towards oxygen reduction, by high-throughput optical screening. Fluorescein was first used as pH indicator for detecting pH change of the electrolyte in the vicinity of cathode caused by oxygen reduction. Arrays of catalyst spot comprised of binary catalysts and pure Pt were prepared by using robotic micro-dispenser. The analysis of fluorescence images has showed that some of Pt based catalysts including PtBi, PtCu, PtSe, PtTe and PtIr, as well as RuFe, as a non-Pt catalyst, exhibited higher activities and methanol tolerance than pure Pt. Moreover, acceptable stability of these catalysts at high potential in acid environment suits them to the requirements of cathode catalyst in PEMFC or DMFC.     

太阳能电池在微生物燃料电池中的光电催化性能研究

微生物燃料电池（microbialfuelcell,MFC）是利用电化学技术将微生物代谢能转化为电能并可同时降解废水的一种装置．本文针对目前MFC输出功率密度小、工作效率低等缺点,提出了利用半导体光催化和微生物催化协同作用构建新型MFC体系的设想,即将半导体太阳能电池串入MFC体系,组成“光电池．微生物电池”新型电池体系．实验结果表明,在光照的作用下,新型MFC体系的开路电压、短路电流和最大输出功率密度,与普通MFC体系相比,均有了明显的提高．光电催化作用的引入,有效地改善了MFC体系阴极的接受电子的能力,使阳极提供电子的能力得到最大限度的发挥,既给MFC体系的运转提供了一部分动力,也为MFC体系提高污染物的降解速率提供了基础．此项研究对解决能源危机和环境污染具有重要意义．     

High-volume cellular screening for anticancer agents with combinatorial chemical libraries: A new methodology

Summary A single-step cancer cell cytotoxic assay system for anticancer drug discovery has been developed which facilitates rapid screening of large combinatorial chemical libraries synthesized using the one-bead-one-compound (OBOC) methodology. Each OBOC library bead incorporates two orthogonally cleavable linkers that release the bead-bound compound at a different pH. The assay utilizes high concentrations of tumor cells mixed directly with OBOC beads and plated in soft agarose containing tissue culture medium. One of the orthogonal linkers is cleaved at neutral pH in tissue culture releasing an aliquot of compound to diffuse at a relatively high local concentration into the soft agarose immediately surrounding the bead. Active compounds are identified visually from a clear ring of tumor cell lysis which forms within 48 h around just the rare bead releasing a cytotoxic compound. The bead releasing a cytotoxin is then plucked from the agar and the remaining compound still linked to the bead can be released for structural analysis, followed by compound resynthesis and confirmatory testing. This assay system has been successfully applied to identification of lead cytotoxic compounds from model peptidic and non-peptidic combinatorial chemical libraries. Use of this methodology may facilitate anticancer drug discovery.     

Combinatorial chemistry and high-throughput screening in drug discovery: Different strategies and formats

Different strategies for the discovery of novel leadsinteracting with therapeutically relevant targets are thoroughlypresented and discussed, using also three recent examples.Emphasis is given to approaches which do not require extensiveresources and budgets, but rather prove how cleverness andcreativity can provide active compounds in drug discovery.     

Combinatorial screening of fuel cell cathode catalyst compositions

An improved fuel cell cathode catalyst composition was pursued by fabricating and screening thin film combinatorial libraries. Results from the Pt-Ru, Pt-Co-Ti, Pt-Co-Cu and Pt-Co-Cr systems are reported. The discrete composition combinatorial libraries were fabricated by plasma sputtering through shadow masks. Each combinatorial library was tested by cyclic voltammetry in a multichannel electrochemical cell. Compositions were ranked based on the onset potential of the oxygen reduction reaction. Several compositions exhibited better onset potentials than pure Pt. The optimum composition from the Pt-Co-Ti system was Pt₄₄Ti₁₂Co₄₄ but showed signs of corrosion after prolonged testing. A wide range of Pt-Co-Cu compositions also outperformed Pt initially, but ultimately failed due to poor corrosion resistance. Among all of the compositions that were screened, the best performance was demonstrated by Pt₂₈Co₃₆Cr₃₆, with an onset potential 107 mV higher than pure Pt and no sign of corrosion.     

质子交换膜燃料电池中的相关基础性问题

文章介绍了国内外质子交换膜燃料电池的最新进展，特别是在基础研究方面的进展，以促进我国质子交换膜燃料电池的基础研究。     

Advances in high throughput screening of gas sensing materials

The workflow of a high throughput screening setup for the rapid identification of new and improved gas sensor materials is presented. The polyol method was applied to prepare nanoparticulate metal oxides as base materials. These materials have been modified by surface and volume doping. Using multielectrode substrates and high throughput impedance spectroscopy (HT-IS) a wide range of materials could be screened on a short time scale. Selected examples reflect the state of the art for applying HT-IS in search of new selective gas sensing materials.     

Multidimensional chromatography coupled with mass spectrometry for target-based screening

Summary The synthesis of structural analogs and the process of drug discovery have evolved dramatically through recent advances in solid-phase synthesis reagents and automated screening systems. As molecular diversity strategies emerge, the need for automated target-based selection of lead candidates becomes equally important. Multidimensional automated chromatographic techniques coupled to electrospray ionization mass spectrometry facilitate the selection process and provide maximum characterization information in a single screening run. The capture of tightly bound affinity leads by target biomolecules, followed by subsequent release and high-resolution separation with sensitive detection, significantly reduces the time required to identify and characterize lead compounds. This automated multidimensional chromatographic approach coupled with mass spectrometry, Selectronics, was used with several organic and natural libraries to demonstrate an automated target-based screening technique to select for high-affinity binders as potential lead compounds.Abbreviations ESI electrospray ionization - HPLC high-performance liquid chromatography - HTS high-throughput screening - ESI-TOF electrospray ionization time-of-flight - SAR structure-activity relationship     

Leadlikeness and structural diversity of synthetic screening libraries

Summary High program failure rates in the pharmaceutical industry have prompted the development of predictive software that can profile compound libraries as being ‘druglike’ (resembling existing drugs) and/or ‘leadlike’ (possessing the structural and physicochemical profile of a quality lead). In recent years, these two notions prompted pharmaceutical companies to clean up their corporate libraries of screening compounds. In order to maintain and expand the size and diversity of these corporate libraries, pharmaceutical companies still continue to add compounds to these, mainly by the acquisition of screening libraries. In this paper, we have analyzed 45 commercially available libraries, offered by suppliers of screening chemistry, for leadlikeness and diversity of the offered structures. To this end we have used a set of structural and physicochemical filters for leadlikeness that was developed in-house. These 45 supplier libraries contained a total of 5.3 million structures, of which 49% (2,592,778 structures) turned out to be unique, and only 12% (677,328 structures) were found to be both unique and leadlike. A diversity analysis revealed that big differences exist between the various offered libraries.     

Oxy-combustion of coal in liquid-antimony-anode solid oxide fuel cell system

A novel system based on the indirect oxy-combustion of coal in a liquid Sb anode solid oxide fuel cell (SOFC) has been used to produce electricity for over 48?h. Pulverized anthracite was fed to the liquid-antimony-anode of the fuel cell, and a peak power density of 47?mW cm^?2 was reached at 1023?K and 35?mW cm^?2 at 973?K. The fuel cell was prepared using a porous stainless-steel tube as a support for an LSM cathode, antimony oxide (Sb₂O₃)/yittria stabilized zirconia (YSZ, Y_0.08Z_0.92O_1.96) composite electrolyte (membrane), while liquid antimony acted as the anode. Liquid antimony/antimony oxide served as the intermediate medium for coal oxidation producing mainly carbon dioxide, which evolved as a separate gas stream. The fuel cell will facilitate carbon capture process, and simultaneously convert the chemical energy of coal directly to electricity. The experiment showed that while the fabricated electrolyte was porous, it became dense during the actual operation, preventing nitrogen leakage into the Sb/C side and producing reasonable open circuit voltage. Analysis of the experimental EIS data illustrates that the Ohmic resistance was the primary loss mechanism in the system. It further suggests approaches to improve the design. Continuous operation of this coal fueled oxy-combustion/fuel cell system achieved an overall efficiency of 28.2% despite of its tiny scale. Simple technologies can be employed to scale up this system at relatively low cost of fabrication and materials.     

W.R. Grove and the fuel cell

Though known these days largely because he invented the fuel cell, Grove also had many other distinguished achievements to his credit. His monumental book On the Correlation of Physical Forces contained all the arguments that led to the enunciation of the first law of thermodynamics. He was also an extremely versatile natural philosopher who was, in addition, well versed in classical literature, particularly the works of the eminent scholars of ancient Greece and Rome. This article touches upon these qualities, but is predominantly concerned with the emergence and modern aspects of the H₂/O₂ fuel cell and its potential for the clean generation of energy.     

燃料电池有轨电车声学优化*

基于线路噪声实验,系统测试分析了燃料电池有轨电车的噪声特性,研究了噪声分布以及空气传声、结构传声路径对噪声的贡献。结果表明改善车辆地板、空调、顶板和风挡的隔声性能,尤其是在500～1250 Hz的1/3倍频带范围内的隔声性能将有助于改善车辆内部声学环境。优化燃料电池系统控制,降低冷却单元转速将有助于改善车辆外部声学环境。在此基础上提出减震降噪建议措施,再次进行线路噪声实验,结果表明该措施有效。     

中温固体氧化物燃料电池的基本性质测量

介绍了固体氧化物燃料电池的工作原理,测量了中温薄膜固体氧化物燃料电池的开路电压、放电曲线及功率曲线,并分析了电池内阻随电流密度的变化.     

太阳能制氢与燃料电池的可再生发电系统

介绍了太阳能电池与燃料电池的工作过程及其技术指标，比较了两种发电系统的优缺点，并测量了燃料电池的电性能．     

Observation of 18O/16O isotope effects at the cathode of a polymer electrolyte membrane fuel cell

¹⁸O/¹⁶O isotope effects were observed at the cathode of a polymer electrolyte membrane fuel cell at 25 and 35°C. Results of experiments in which the ¹⁸O/¹⁶O isotope ratios of the oxygen gases supplied to and exhausted from the cell were measured revealed that the lighter isotope ¹⁶O reacted more preferentially to form water molecules at the cathode than the heavier one, ¹⁸O. The value of the oxygen isotope separation factor, S₁, defined as the ratio of the ¹⁸O/¹⁶O isotope ratios of the oxygen gases supplied to and exhausted from the cell, ranged from 1.0030 to 1.0139, and tended to decrease with decreasing rate of oxygen utilisation (θ) and with increasing flow rate of the feed oxygen gas (D_F). The value of another separation factor, S₂, defined as the ratio of the ¹⁸O/¹⁶O isotope ratios of the exhausted oxygen gas and oxygen having reacted to form water molecules at the cathode, ranged from 1.0049 to 1.0304. The S₂ value was much less affected by the change in θ and D_F than the S₁ value with the majority of the S₂ value being in the range of 1.0240–1.0304.     

Performance of a fuel cell optimized for in situ X‐ray absorption experiments

A commercial fuel cell has been successfully modified to carry out X‐ray absorption spectroscopy (XAS) measurements under optimized in operando conditions. The design is conceived for the performance of XAS experiments in transmission mode over a wide range of X‐ray energies above 6 keV, owing to the reduced absorption of the cell. The wide angular aperture allows the collection of XAS in fluorescence mode and of X‐ray diffraction patterns when needed. Details of the design of the cell and its performances are given. The quality of the extended X‐ray absorption fine‐structure spectra under working conditions has been verified at the ESRF and ELETTRA synchrotron radiation facilities, showing that relatively fast and low‐noise transmission measurements on electrodes over a wide range of catalyst concentrations and energies are feasible.     

Deactivation of carbon supported palladium catalyst in direct formic acid fuel cell

A new carbon black supported palladium catalyst for direct formic acid fuel cell applications has been prepared and characterized by X-ray diffraction. Bi-modal distribution of Pd crystallite sizes was observed. The average Pd size for crystallites in small size and large size ranges were about 2.7 nm and 11.2 nm, respectively. The initial activity of the catalyst in the oxidation of formic acid tested in a fuel cell was similar to a commercial well dispersed 20 wt.% Pd/Vulcan. The rates of the fuel cell power decay were measured for formic acid of two purities for various current loadings. The results showed that various mechanisms contribute to the decrease of cell power with time. In direct formic acid fuel cell (DFAFC) fed with a very pure HCOOH accumulation of CO₂ gas bubbles in anode catalyst layer is responsible for observed power decay. In DFAFC fed with a pure for analysis (p.a.) grade formic acid the formation of CO_ads poison from the formic acid impurities is the main deactivation reason.