1st Edition Combinatorial Approaches for New Materials Discovery
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- High throughput catalytic science This publication will also explore the state-of-the-art in development of highthroughput technologies for the development of - Nanostructured materials Table of Contents
Chapter 1 Tudor I. Oprea, MD, PhD, Professor and Director, University of New Mexico School of Medicine Chemography, the art of chemical space navigation, requires rules (dimensions), and a predefined set of chemical structures (objects). ChemGPS "satellites" are intentionally derived extrema, while a representative set of drugs ("core" structures) keeps the model centered on the drug space. ChemGPS dimensions in drug space relate to size, lipophilicity, hydrogen bond capacity (2D level), as well as passive permeability and intrinsic solubility (3D level). This concept can be extended to polymers, if appropriate rules and objects are defined. Chapter 2 Peter E. Cohan, Vice President, Discovery Tools, Symyx Technologies, Inc. I want to practice Combi but what projects are possible? Is it worthwhile to pursue these projects? In other words, what's the value of doing this? Is there sufficient reward for the investment? I've decided what I want to do. Can I buy one? If it's available, how much is it? Chapter 3 Mikk Lippmaa, PhD, Associate Professor, Institute for Solid State Physics, Tokyo University, Japan The main problem with combinatorial solid state synthesis of transition metal oxide thin films is not the volume of measurement data, but rather the need to guarantee data integrity. Accurate synthesis process control and monitoring must therefore be combined with a large number of library characterization techniques to make sure that combinatorial screening or mapping results for a particular material property do indeed apply to the desired or assumed crystal structures. Chapter 4 David B. Nicolaides, PhD, Product Manager, Materials Business Unit, Accelrys, Ltd., United Kingdom The pharmaceuticals discovery community has realized that they must step back from HT for HT's sake, and include into their process the chemical knowledge (e.g. "drug-likeness"), which was the focus of their activities before HTS. This impacts the rational design of libraries in the materials domain. We discuss the common methods used in designing pharma and materials libraries, and put these examples in context by discussing how best to manage library data throughout the discovery process. Chapter 5 Michael J. Fasolka, PhD, Materials Research Engineer, Polymers Division, NIST Combinatorial Methods Center, NIST As opposed to discrete specimen arrays, gradient combinatorial libraries gradually and continuously vary in their properties. In addition, this variation can be non-linear in one or more spatial coordinates. Accordingly, gradient libraries require calibration (i.e. characterization of the gradient scope and shape) for accurate property measurement, property correlation and effective automation/workflow. In this talk, we describe gradient calibration practices developed at NIST and the opportunities proper calibration present. *In collaboration with: A.Karim, E.J.Amis, NIST Chapter 6 Facilitator: Eric J. Amis, NIST Panelists: W. Nicholas Delgass, Purdue University Jochen Lauterbach, University of Delaware Chapter 7 James N. Cawse, PhD, Senior Staff Scientist, GE Global Research, General Electric Company, and Jay Akhave, Avery Research Center GE Global Research and Avery Research Center have recently completed a three-year NIST ATP program for development of combinatorial methods applied to coatings research. We will review some of the important advances that have been made in high throughput methods for forming, curing and evaluating coatings. Advances include techniques of producing uniform small coatings samples and small-scale measurements of adhesion, abrasion, barrier, and weathering properties. This has been applied to such applications as barrier coatings and automotive hardcoats. Chapter 8 Gert-Jan M. Gruter, PhD, Professor, Vice President, Technology, Chemicals, Avantium Technologies BV, The Netherlands Avantium's high throughput experimentation tools are designed not only to enable fast lead generation, but also assist in optimization and scale-up of a material, formulation, catalyst or process lead. In addition, Avantium is applying realistic testing conditions on a small scale. The latest achievement in this area is the worlds first 32 barrel fixed bed trickle flow screening unit. By generating kinetic models Avantium has the possibility to assist the scale-up process even further by using reactor & process simulation. Chapter 9 Xiao-Dong Xiang, PhD, Chief Technology Officer, Intematix Corporation Looking back to the last 10 years achievement of combinatorial materials science, from the early work on high Tc superconductors as a proof of principle, to the discovery of novel giant magneotoresistive, luminescent and dielectric materials, from the synthesis of polycrystalline discrete materials libraries to the epitaxial growth of continuous materials phase diagrams, from the invention of evanescent microwave probe for electric impedance mapping to the recent invention of spin resonant probe for intrinsic magnetic properties, whence considered unrealistic fantasies are now realities. I will discuss some recent breakthroughs and foresee future directions in this field. Chapter 10 Radislav A. Potyrailo, PhD, Analytical Chemist, Combinatorial Chemistry Laboratory, Corporate Research and Development, General Electric Company We developed a general scheme for materials screening that incorporates combinatorial fabrication, high-throughput performance testing (HTPT), and characterization steps. Our testing process imitates the end-use application and alters materials properties that are impossible to quantitatively predict using existing knowledge. This strategy is applicable for combinatorial development of materials for engineering, aesthetic, and other applications, when screening for intrinsic materials properties does not provide information about their long-term performance. We demonstrated our strategy for HTPT of polymeric materials for sensor and other applications using acoustic-wave sensor arrays. *In collaboration with: W.G.Morris and R.J.Wroczynski, GE Chapter 11 Ryoji Funahashi, National Institute of Advanced Industrial Science & Technology, Japan New n-type thermoelectric oxides are being explored using a combinatorial technique, in which 1000 specimens can be prepared and estimated their thermoelectric properties a day. The water solutions of metal nitric acid are used as starting materials. One library with 100 specimens on a 100x100 mm alumina plate can be prepared for an hour. Thermoelectric power is measured using a two terminal method by 250 specimens/h. In the ternary system, La-Ni-O is found out to show n-type thermoelectric properties. *In collaboration with: S.Urata, AIST, and M.Kitawaki, Osaka Electro-Communication University, Japan Chapter 12 Ichiro Takeuchi, Ph.D., Assistant Professor, Dept. Materials and Nuclear Engineering and Center for Superconductivity Research, University of Maryland We will discuss technical as well as non-technical issues we encounter in implementing the combinatorial methodology to different aspects of materials science and to topics of immediate technological interests. The emphasis will be on inorganic thin film materials. We will try to answer the question: how can we bring the combinatorial approach to the forefront of mainstream experimental techniques? Copyright 2000 - 2008, Knowledge Foundation, Inc.[ Top of Page | Back ] |
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