High-throughput screening of fuel cell electrocatalysts

The drawbacks of our earlier report of preparing fuel cell catalyst arrays by borohydride reduction of inkjet prepared arrays of metal salts are discussed along with the need for inclusion of state-of-the-art metrics in all array screening. An alternative method for screening of hydrogen/air cathode catalysts, direct methanol fuel cell (DMFC) anode catalysts, and catalyst loading studies is provided. State-of-the-art Johnson Matthey catalysts were used in control experiments to demonstrate the utility of the array fuel cell for high throughput screening of fuel cell catalysts in the 3-4 mg/cm² range. This report lays out hard learned rules for high throughput screening and demonstrates that the array fuel cell can be used for very precise screening of libraries of membrane electrode assembly (MEA) components without the pitfalls discussed in the introduction.     

A convenient semicarbazide resin for the solid-phase synthesis of peptide ketones and aldehydes

Use of a semicarbazide resin for the solid-phase preparation of peptide ketones and aldehyde led to optimal results in terms of both purity of the final product and overall yield. This resin was prepared without complication by activation of the commercial available aminomethyl polystyrene with CDI at room temperature, followed by treatment with tert-butyl carbazate. Furthermore, the TNBSA colorimetric assay has been adapted for checking the incorporation of the carbonyl moiety onto hydrazine-based resins.     

Searching in trees

In (Discrete Math. 17 (1977)181) Rivest introduced the search complexity of binary trees and proved that among all binary trees with a fixed search complexity the smallest ones are the so-called Fibonacci trees. This result is extended for q-trees. The structure of the smallest q-trees is again Fibonacci-like but more complicated than in the binary case. In addition an upper bound for the asymptotic growth of these trees is given.     

The node-edge weighted 2-edge connected subgraph problem: Linear relaxation, facets and separation

Let G=(V,E) be a undirected k-edge connected graph with weights c_e on edges and w_v on nodes. The minimum 2-edge connected subgraph problem, 2ECSP for short, is to find a 2-edge connected subgraph of G, of minimum total weight. The 2ECSP generalizes the well-known Steiner 2-edge connected subgraph problem. In this paper we study the convex hull of the incidence vectors corresponding to feasible solutions of 2ECSP. First, a natural integer programming formulation is given and it is shown that its linear relaxation is not sufficient to describe the polytope associated with 2ECSP even when G is series-parallel. Then, we introduce two families of new valid inequalities and we give sufficient conditions for them to be facet-defining. Later, we concentrate on the separation problem. We find polynomial time algorithms to solve the separation of important subclasses of the introduced inequalities, concluding that the separation of the new inequalities, when G is series-parallel, is polynomially solvable.     

关于组合最优化理论的多媒体教学实践

本文讨论和分析了开发组合最比化理论系列课程多媒体课件的基本认识、课件的主要特色和体会，并提出了使用多媒体课件中应注意的问题．     

Future pathways for combinatorial chemistry

Summary Investment in combinatorial chemistry (combichem) in the pharmaceutical industry is being driven by the need for increased efficiency. Results from pioneers in the field have demonstrated where mixture or discrete compound synthesis is useful, and what mixture sizes and compound concentrations are appropriate. To make the techniques of combichem of general utility in drug discovery, a broad range of advances is still required. Conversion of organic chemistry to solid phase conditions is key, as are developments in linkers and resins. Library design methodology requires further development. Combinatorial biosynthesis of focused libraries of natural products holds great promise for capitalising on hardwon natural product leads. Miniaturisation of screens is required to reduce the cost of screening combinatorial libraries. Developments in the processes preceding and following synthesis are required to enable the flow of increased numbers of compounds without new bottlenecks developing. The impact of combinatorial chemistry will be greatly enhanced by synergy with ongoing parallel developments in genetic technologies, screening technologies and bioinformatics.     

An optimization algorithm for a penalized knapsack problem

We study a variation of the knapsack problem in which each item has a profit, a weight and a penalty; the sum of profits of the selected items minus the largest penalty associated with the selected items must be maximized. We present an ILP formulation and an exact optimization algorithm.     

Jack van Lint (1932-2004): A survey of his scientific work

When Jack van Lint was appointed as full professor at the Eindhoven University of Technology at the age of 26 he combined a PhD in number theory with a very open scientific mind. It took a sabbatical visit to Bell Laboratories in 1966 to make him understand that a new and fascinating field of applied mathematics was emerging: discrete mathematics. It fascinated and inspired him for the rest of his life. When he passed away on September 28, 2004, he left behind a legacy of 18 books and 177 articles, covering many aspects of coding theory, combinatorics, and finite geometry.van Lint was also a strong international advocate of the role that discrete mathematics ought to play in modern applied mathematics curricula. Quite a few departments sought his advice. Years later, four different universities showed their appreciation by awarding him an honorary degree.This overview is an homage to van Lint's academic achievements and can serve as an introduction to his work for younger generations.     

Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO₂(111) support. Significant electron transfer from the Pt particle to the CeO₂(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO₂ surface is a main reason for the strong interaction of the Pt particle and CeO₂(111) support.     

搜索三个目标

本文通过建立简洁而有效的搜索方法 ,证明了对于无穷多个n来说 ,三个目标的最优搜索问题的最小试验次数等于信息论下界 .同时也研究了上述问题的修正情形 ,证明了对于所有整数n来说 ,对应的最小试验次数或者等于信息论下界或者超过信息论下界 1次并且对于无穷多个区间 ,信息论下界均是可以达到的 .