information science for materials discovery and design springer series in materials science

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Information Science For Materials Discovery And Design

Author : Turab Lookman
ISBN : 9783319238715
Genre : Technology & Engineering
File Size : 52. 70 MB
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This book deals with an information-driven approach to plan materials discovery and design, iterative learning. The authors present contrasting but complementary approaches, such as those based on high throughput calculations, combinatorial experiments or data driven discovery, together with machine-learning methods. Similarly, statistical methods successfully applied in other fields, such as biosciences, are presented. The content spans from materials science to information science to reflect the cross-disciplinary nature of the field. A perspective is presented that offers a paradigm (codesign loop for materials design) to involve iteratively learning from experiments and calculations to develop materials with optimum properties. Such a loop requires the elements of incorporating domain materials knowledge, a database of descriptors (the genes), a surrogate or statistical model developed to predict a given property with uncertainties, performing adaptive experimental design to guide the next experiment or calculation and aspects of high throughput calculations as well as experiments. The book is about manufacturing with the aim to halving the time to discover and design new materials. Accelerating discovery relies on using large databases, computation, and mathematics in the material sciences in a manner similar to the way used to in the Human Genome Initiative. Novel approaches are therefore called to explore the enormous phase space presented by complex materials and processes. To achieve the desired performance gains, a predictive capability is needed to guide experiments and computations in the most fruitful directions by reducing not successful trials. Despite advances in computation and experimental techniques, generating vast arrays of data; without a clear way of linkage to models, the full value of data driven discovery cannot be realized. Hence, along with experimental, theoretical and computational materials science, we need to add a “fourth leg’’ to our toolkit to make the “Materials Genome'' a reality, the science of Materials Informatics.

Materials Discovery And Design

Author : Turab Lookman
ISBN : 9783319994659
Genre : Science
File Size : 48. 89 MB
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This book addresses the current status, challenges and future directions of data-driven materials discovery and design. It presents the analysis and learning from data as a key theme in many science and cyber related applications. The challenging open questions as well as future directions in the application of data science to materials problems are sketched. Computational and experimental facilities today generate vast amounts of data at an unprecedented rate. The book gives guidance to discover new knowledge that enables materials innovation to address grand challenges in energy, environment and security, the clearer link needed between the data from these facilities and the theory and underlying science. The role of inference and optimization methods in distilling the data and constraining predictions using insights and results from theory is key to achieving the desired goals of real time analysis and feedback. Thus, the importance of this book lies in emphasizing that the full value of knowledge driven discovery using data can only be realized by integrating statistical and information sciences with materials science, which is increasingly dependent on high throughput and large scale computational and experimental data gathering efforts. This is especially the case as we enter a new era of big data in materials science with the planning of future experimental facilities such as the Linac Coherent Light Source at Stanford (LCLS-II), the European X-ray Free Electron Laser (EXFEL) and MaRIE (Matter Radiation in Extremes), the signature concept facility from Los Alamos National Laboratory. These facilities are expected to generate hundreds of terabytes to several petabytes of in situ spatially and temporally resolved data per sample. The questions that then arise include how we can learn from the data to accelerate the processing and analysis of reconstructed microstructure, rapidly map spatially resolved properties from high throughput data, devise diagnostics for pattern detection, and guide experiments towards desired targeted properties. The authors are an interdisciplinary group of leading experts who bring the excitement of the nascent and rapidly emerging field of materials informatics to the reader.

Bayesian Optimization For Materials Science

Author : Daniel Packwood
ISBN : 9789811067815
Genre : Technology & Engineering
File Size : 90. 14 MB
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This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science.Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While research in these directions has been reported in high-profile journals, until now there has been no textbook aimed specifically at materials scientists who wish to incorporate Bayesian optimization into their own research. This book will be accessible to researchers and students in materials science who have a basic background in calculus and linear algebra.

Oecd Science Technology And Innovation Outlook 2018 Adapting To Technological And Societal Disruption

Author : OECD
ISBN : 9789264307575
Genre :
File Size : 73. 74 MB
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The OECD Science, Technology and Innovation Outlook 2018 is the twelfth edition in a series that biennially reviews key trends in science, technology and innovation (STI) policy in OECD countries and a number of major partner economies. The 14 chapters within this edition look at a range of ...

Nanoinformatics

Author : Isao Tanaka
ISBN : 9789811076176
Genre : Technology & Engineering
File Size : 90. 68 MB
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This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which “big-data” generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering. This book is open access under a CC BY license.

Fuzzy Logic Based Material Selection And Synthesis

Author : Babanli Mustafa B
ISBN : 9789813276581
Genre : Computers
File Size : 54. 30 MB
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This unique compendium presents a comprehensive and self-contained theory of material development under imperfect information and its applications. The book describes new approaches to synthesis and selection of materials with desirable characteristics. Such approaches provide the ability of systematic and computationally effective analysis in order to predict composition, structure and related properties of new materials.The volume will be a useful advanced textbook for graduate students. It is also suitable for academicians and practitioners who wish to have fundamental models in new material synthesis and selection.

Computational Materials System Design

Author : Dongwon Shin
ISBN : 9783319682808
Genre : Technology & Engineering
File Size : 60. 32 MB
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This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.

Proceedings Of The International Conference On Information Systems Design And Intelligent Applications 2012 India 2012 Held In Visakhapatnam India January 2012

Author : Suresh Chandra Satapathy
ISBN : 9783642274435
Genre : Computers
File Size : 72. 14 MB
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This volume contains the papers presented at INDIA-2012: International conference on Information system Design and Intelligent Applications held on January 5-7, 2012 in Vishakhapatnam, India. This conference was organized by Computer Society of India (CSI), Vishakhapatnam chapter well supported by Vishakhapatnam Steel, RINL, Govt of India. It contains 108 papers contributed by authors from six different countries across four continents. These research papers mainly focused on intelligent applications and various system design issues. The papers cover a wide range of topics of computer science and information technology discipline ranging from image processing, data base application, data mining, grid and cloud computing, bioinformatics among many others. The various intelligent tools like swarm intelligence, artificial intelligence, evolutionary algorithms, bio-inspired algorithms have been applied in different papers for solving various challenging IT related problems.

Fluid Transport In Nanoporous Materials

Author : Wm. Curtis Conner
ISBN : 9781402043826
Genre : Technology & Engineering
File Size : 90. 70 MB
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The last several years have seen a dramatic increase in the synthesis of new nanoporous materials. The most promising include molecular sieves which are being developed as inorganic or polymeric systems with 0. 3-30nm in pore dimensions. These nanoporous solids have a broad spectrum of applications in chemical and biochemical processes. The unique applications of molecular sieves are based on their sorption and transport selectivity. Yet, the transport processes in nanoporous systems are not understood well. At the same time, the theoretical capabilities have increased exponentially catalyzed by increases in computational capabilities. The interactions between a diffusing species and the host solid are being studied with increasing details and realism. Further, in situ experimental techniques have been developed which give an understanding of the interactions between diffusing species and nanoporous solids that was not available even a few years ago. The time was ripe to bring together these areas of common interest and study to understand what is known and what has yet to be determined concerning transport in nanoporous solids. Molecular sieves are playing an increasing role in a broad range of industrial petrochemical and biological processes. These include shape-selective separations and catalysis as well as sensors and drug delivery. Molecular sieves are made from inorganic as well as organic solids, e. g. , polymers. They can be employed in packed beds, as membranes and as barrier materials. Initially, the applications of molecular sieves were dominated by the use of zeolites.

Physics Of New Materials

Author : Francisco Eiichi Fujita
ISBN : 3540568514
Genre : Technology & Engineering
File Size : 55. 23 MB
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Physics of New Materials starts from basic science, specially solid-state physics, and then moves into theresearch and development of advanced materials. The emphasisof the discussions is concentrated on the electronicandatomic structures and properties of transition-metalsystems, liquidand amorphous materials, the nano-phasematerials, layered compounds, martensite and otherstructural-transformed materials, and ordered alloys.Though these discussions, the physical aspects andprinciples ofnew materials, such as strong ferromagneticalloys, shape memory alloys, amorphous alloys, ultra-fineparticles, intercalated layered compounds, deformableceramics, and nuclear-physics techniques. In addition tothese theoretical treatments, modern experimentaltechniques, exemplified by M-ssbauer spectroscopy andelectron microscopy, demonstrate the vast scope of schemesneeded in the development of new materials.

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