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Material Design (material + design)
Selected AbstractsMaterial design using molecular modeling for hydrogen storageAICHE JOURNAL, Issue 2 2009F. Darkrim Lamari Abstract Using grand canonical Monte-Carlo simulations, the adsorption capacities and isosteric heats of hydrogen on activated carbons, graphite nanofibers, and bundles of carbon nanotubes are estimated for identical thermodynamic states. These computations allow a systematic, meaningful, and unbiased comparison of the adsorption properties of hydrogen in such porous materials. The comparison shows that the hydrogen storage capacity can be optimized, but only to a limited extent, in adjusting the material pore sizes and functionalizing a part of the adsorption sites. Therefore, at room temperature and up to 70.0 MPa, for the three models of carbonaceous adsorbents, the hydrogen maximal excess adsorption is of the order of 2% of the adsorbent mass. © 2009 American Institute of Chemical Engineers AIChE J, 2009 [source] The Characterization of Local Deformation and Fracture Properties , a Tool for Advanced Materials Design,ADVANCED ENGINEERING MATERIALS, Issue 11 2006O. Kolednik Novel experimental techniques have been recently developed to measure local deformation and fracture properties. The techniques comprise quantitative fracture surface analysis and in-situ loading experiments in combination with digital image analysis. Examples are presented, demonstrating how these methods can be used to investigate the damage evolution in materials, to improve tools for the numerical simulation, and for the design of more fracture resistant materials and components. [source] Scientific Highlights from the ,k Network: Towards Atomistic Materials DesignPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 11 2006P. H. Dederichs The ,k network aims at encompassing the whole community of European groups working in the area of ab - initio materials modelling, including very many small groups and isolated researchers. Historically, the activities started in the 1980s in Trieste with the workshop series entitled "Total Energies and Forces". Since then, it has operated on the European level in various forms, with funding from various EC/EU and ESF sources, beginning more than 10 years ago with the EC's Human Capital and Mobility Programme. In that time, ,k has done much to make Europe the leading area in the world for research in atomic-scale ab - initio computer simulation of all types of materials, their structures, properties, and processes. To a large extent, this has been done by nurturing scientific excellence and collaboration in what might be called "the ,k family". The ,k Network is presently organized around 15 topical working groups. Over the years, the ,k network organized three large scale conferences in Schwäbisch Gmünd, Germany (1996, 2000, 2005), attended by hundreds of scientists from all over the world. The next ,k Conference is to be organized in Berlin in 2010. These ,k Conferences are unique events fully dedicated to the ab - initio research. In addition, the network organizes a variety of meetings and topical workshops every year. The core activities of the ,k network involve editing every two months a ,k newsletter with typically more than 100 pages, which contains a "Scientific Highlight", announcements of conferences, workshops and vacant positions, news of various ESF and EU funded networks, including reports on workshops, and abstracts of submitted papers. The ,k has its own web pages (http://psi-k.dl.ac.uk) which inform about the Network, its structure, and how to get involved in ,k activities. These web pages are also the repository of the ,k newsletters and Scientific Highlights and details about the ,k Workshops of the most recent years. The ,k mailing list contains about 1700 e-mail addresses from across the world, and all the important information about a variety of activities of the network is distributed across this list on a daily basis. The "Scientific Highlights" of the ,k newsletters reflect the scientific activities of the network and aim at presenting reviews and current developments in the field. This special issue of physica status solidi (b) gives a collection of some of the most recent Highlight contributions to the ,k newsletter. All manuscripts originally posted on the ,k server were peer-reviewed by two referees and accepted according to the standards of pss. They are published here partly in revised or updated version. We hope that the readership of the journal will benefit from the quality of the research they report on and the high level of the presentations. [source] Tailoring Materials Properties by Accumulative Roll Bonding,ADVANCED ENGINEERING MATERIALS, Issue 8 2010Tina Hausöl Accumulative roll bonding (ARB) as a method of severe plastic deformation (SPD) is an interesting established process to produce ultrafine-grained (UFG) sheet materials with high potential for light weight constructions. The ARB process offers a high flexibility for tailored material design. Al2O3 particles, carbon fibers and titanium foils are used as reinforcement of aluminum sheets introduced during accumulative roll bonding. Furthermore multicomponent materials are produced by cladding of different aluminum alloys. These sandwich-like structures allow to combine desired properties of the materials involved. Post-ARB heat treatment offers another possibility for tailoring materials properties of graded structures as shown by formation of TiAl3 in Al/Ti laminates. The tailored materials are investigated by means of SEM, EDX, nanoindentation experiments and tensile testing. [source] RAFTing down under: Tales of missing radicals, fancy architectures, and mysterious holesJOURNAL OF POLYMER SCIENCE (IN TWO SECTIONS), Issue 3 2003Christopher Barner-Kowollik Abstract This highlight describes recent developments in reversible addition,fragmentation transfer (RAFT) polymerization. Succinct coverage of the RAFT mechanism is supplemented by details of synthetic methodologies for making a wide range of architectures ranging from stars to combs, microgels, and blocks. In addition, RAFT reactions in different media such as emulsion and ionic liquids receive attention. Finally, a specific example of a novel material design is briefly introduced, whereas polymers prepared via RAFT are adopted for microporous/honeycomb membrane design. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 365,375, 2003 [source] Developments in Oxide Fiber CompositesJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 11 2006Frank W. Zok Prospects for revolutionary design of future power generation systems are contingent on the development of durable high-performance ceramic composites. With recent discoveries in materials and manufacturing concepts, composites with all-oxide constituents have emerged as leading candidates, especially for components requiring a long service life in oxidizing environments. Their insertion into engineering systems is imminent. The intent of this article is to present a synopsis of the current understanding of oxide composites as well as to identify outstanding issues that require resolution for successful implementation. Emphasis is directed toward material systems and microstructural concepts that lead to high toughness and long-term durability. These include: the emergence of La monazite and related compounds as fiber-coating materials, the introduction of the porous-matrix concept as an alternative to fiber coatings, and novel strategies for enabling damage tolerance while retaining long-term morphological stability. Additionally, materials and mechanics models that provide insights into material design, morphology evolution, and composite properties are reviewed. [source] Optimization of multicomponent photopolymer formulations using high-throughput analysis and kinetic modelingAICHE JOURNAL, Issue 5 2010Peter M. Johnson Abstract While high throughput and combinatorial techniques have played an instrumental role in materials development and implementation, numerous problems in materials science and engineering are too complex and necessitate a prohibitive number of experiments, even when considering high throughput and combinatorial approaches, for a comprehensive approach to materials design. Here, we propose a unique combination of high throughput experiments focused on binary formulations that, in combination with advanced modeling, has the potential to facilitate true materials design and optimization in ternary and more complex systems for which experiments are never required. Extensive research on the development of photopolymerizable monomer formulations has produced a vast array of potential monomer/comonomer, initiator and additive combinations. This array dramatically expands the range of material properties that are achievable; however, the vast number of potential formulations has eliminated any possibility of comprehensive materials design or optimization. This limitation is addressed by maximizing the benefits and unique capabilities of high throughput experimentation coupled with predictive models for material behavior and properties. The high throughput experimentation-model combination is useful to collect a limited amount of data from as few as 11 experiments on binary combinations of 10 analyzed monomers, and then use this limited data set to predict and optimize formulation properties in ternary resins that would have necessitated at least 1000 high throughput experiments and several orders of magnitude greater numbers of traditional experiments. A data analysis approach is demonstrated, and the model development and implementation for one model application in which a range of material properties are prescribed, and an optimal formulation that meets those properties is predicted and evaluated. © 2009 American Institute of Chemical Engineers AIChE J, 2010 [source] | ||||||||||