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Data Based Methods For Materials Design And Discovery
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Book Synopsis Data-Based Methods for Materials Design and Discovery by : Ghanshyam Pilania
Download or read book Data-Based Methods for Materials Design and Discovery written by Ghanshyam Pilania and published by Springer Nature. This book was released on 2022-05-31 with total page 172 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine learning methods are changing the way we design and discover new materials. This book provides an overview of approaches successfully used in addressing materials problems (alloys, ferroelectrics, dielectrics) with a focus on probabilistic methods, such as Gaussian processes, to accurately estimate density functions. The authors, who have extensive experience in this interdisciplinary field, discuss generalizations where more than one competing material property is involved or data with differing degrees of precision/costs or fidelity/expense needs to be considered.
Book Synopsis Information Science for Materials Discovery and Design by : Turab Lookman
Download or read book Information Science for Materials Discovery and Design written by Turab Lookman and published by Springer. This book was released on 2015-12-12 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Materials Discovery and Design by : Turab Lookman
Download or read book Materials Discovery and Design written by Turab Lookman and published by Springer. This book was released on 2018-09-22 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Nanoinformatics written by Isao Tanaka and published by Springer. This book was released on 2018-01-15 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Materials Discovery by : Artem Oganov
Download or read book Computational Materials Discovery written by Artem Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
Book Synopsis Artificial Intelligence for Materials Science by : Yuan Cheng
Download or read book Artificial Intelligence for Materials Science written by Yuan Cheng and published by Springer Nature. This book was released on 2021-03-26 with total page 231 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine learning methods have lowered the cost of exploring new structures of unknown compounds, and can be used to predict reasonable expectations and subsequently validated by experimental results. As new insights and several elaborative tools have been developed for materials science and engineering in recent years, it is an appropriate time to present a book covering recent progress in this field. Searchable and interactive databases can promote research on emerging materials. Recently, databases containing a large number of high-quality materials properties for new advanced materials discovery have been developed. These approaches are set to make a significant impact on human life and, with numerous commercial developments emerging, will become a major academic topic in the coming years. This authoritative and comprehensive book will be of interest to both existing researchers in this field as well as others in the materials science community who wish to take advantage of these powerful techniques. The book offers a global spread of authors, from USA, Canada, UK, Japan, France, Russia, China and Singapore, who are all world recognized experts in their separate areas. With content relevant to both academic and commercial points of view, and offering an accessible overview of recent progress and potential future directions, the book will interest graduate students, postgraduate researchers, and consultants and industrial engineers.
Book Synopsis Computational Materials Design by : Tetsuya Saito
Download or read book Computational Materials Design written by Tetsuya Saito and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consists of ten chapters which outline a wide range of technologies from first-principle calculations to continuum mechanics, with applications to materials design and development. Written with a clear exposition, this book will be invaluable for engineers who want to learn about the modern technologies and techniques utilized in materials design.
Book Synopsis Handbook of Materials Modeling by : Sidney Yip
Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Book Synopsis Data-Driven Science and Engineering by : Steven L. Brunton
Download or read book Data-Driven Science and Engineering written by Steven L. Brunton and published by Cambridge University Press. This book was released on 2022-05-05 with total page 615 pages. Available in PDF, EPUB and Kindle. Book excerpt: A textbook covering data-science and machine learning methods for modelling and control in engineering and science, with Python and MATLAB®.
Book Synopsis Applications of Minimally Invasive Nanomedicine-Based Therapies in 3D in vitro Cancer Platforms by : Layla Mohammad-Hadi
Download or read book Applications of Minimally Invasive Nanomedicine-Based Therapies in 3D in vitro Cancer Platforms written by Layla Mohammad-Hadi and published by Springer Nature. This book was released on 2022-05-31 with total page 93 pages. Available in PDF, EPUB and Kindle. Book excerpt: Minimally invasive techniques such as Photodynamic Therapy (PDT) and Photochemical Internalisation (PCI) have for years been under investigation for the treatment of solid cancers. A significant number of the recent research studies have applied PDT and PCI to biological three-dimensional (3D) cancer platforms with many of the studies also involving the use of nanoparticles in order to enhance the efficacy of these light-based therapies. Interest in the employment of 3D cancer platforms has increased considerably due to the ability of the platforms to mimic in vivo models better than the conventional two-dimensional (2D) cultures. Some of the advantages of the 3D cancer systems over their 2D counterparts include improved interaction between cancer cells and the surrounding extracellular matrix (ECM) as well as restricted drug penetration which would allow optimization of treatments prior to undertaking of in vivo studies. The different chapters of this book will discuss photosensitizers and nanoparticles used in PDT and PCI in addition to the applications of these treatments in various 3D cancer models.
Book Synopsis Machine Learning by : Kevin P. Murphy
Download or read book Machine Learning written by Kevin P. Murphy and published by MIT Press. This book was released on 2012-08-24 with total page 1102 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive introduction to machine learning that uses probabilistic models and inference as a unifying approach. Today's Web-enabled deluge of electronic data calls for automated methods of data analysis. Machine learning provides these, developing methods that can automatically detect patterns in data and then use the uncovered patterns to predict future data. This textbook offers a comprehensive and self-contained introduction to the field of machine learning, based on a unified, probabilistic approach. The coverage combines breadth and depth, offering necessary background material on such topics as probability, optimization, and linear algebra as well as discussion of recent developments in the field, including conditional random fields, L1 regularization, and deep learning. The book is written in an informal, accessible style, complete with pseudo-code for the most important algorithms. All topics are copiously illustrated with color images and worked examples drawn from such application domains as biology, text processing, computer vision, and robotics. Rather than providing a cookbook of different heuristic methods, the book stresses a principled model-based approach, often using the language of graphical models to specify models in a concise and intuitive way. Almost all the models described have been implemented in a MATLAB software package—PMTK (probabilistic modeling toolkit)—that is freely available online. The book is suitable for upper-level undergraduates with an introductory-level college math background and beginning graduate students.
Book Synopsis Multifunctional Metasurfaces by : He-Xiu Xu
Download or read book Multifunctional Metasurfaces written by He-Xiu Xu and published by Springer Nature. This book was released on 2022-06-01 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years, we have witnessed a rapid expansion of using super-thin metasurfaces to manipulate light or electromagnetic wave in a subwavelength scale. However, most designs are confined to a passive scheme and monofunctional operation, which hinders considerably the promising applications of the metasurfaces. Specifically, the tunable and multifunctional metasurfaces enable to facilitate switchable functionalities and multiple functionalities which are extremely essential and useful for integrated optics and microwaves, well alleviating aforementioned issues. In this book, we introduce our efforts in exploring the physics principles, design approaches, and numerical and experimental demonstrations on the fascinating functionalities realized. We start by introducing in Chapter 2 the "merging" scheme in constructing multi-functional metadevices, paying particular attention to its shortcomings issues. Having understood the merits and disadvantages of the "merging" scheme, we then introduce in Chapter 3 another approach to realize bifunctional metadevices under linearly polarized excitations, working in both reflection and transmission geometries or even in the full space. As a step further, we summarizes our efforts in Chapter 4 on making multifunctional devices under circularly polarized excitations, again including designing principles and devices fabrications/characterizations. Starting from Chapter 5, we turn to introduce our efforts on using the "active" scheme to construct multifunctional metadevices under linearly polarized wave operation. Chapter 6 further concentrates on how to employ the tunable strategy to achieve helicity/frequency controls of the circularly polarized waves in reflection geometry. We finally conclude this book in Chapter 7 by presenting our perspectives on future directions of metasurfaces and metadevices.
Book Synopsis Atomically Precise Metal Nanoclusters by : Zhikun Wu
Download or read book Atomically Precise Metal Nanoclusters written by Zhikun Wu and published by Springer Nature. This book was released on 2022-06-01 with total page 129 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomically precise metal nanocluster research has emerged as a new frontier. This book serves as an introduction to metal nanoclusters protected by ligands. The authors have summarized the synthesis principles and methods, the characterization methods and new physicochemical properties, and some potential applications. By pursuing atomic precision, such nanocluster materials provide unprecedented opportunities for establishing precise relationships between the atomic-level structures and the properties. The book should be accessible to senior undergraduate and graduate students, researchers in various fields (e.g., chemistry, physics, materials, biomedicine, and engineering), R&D scientists, and science policy makers.
Book Synopsis Introduction to Optics I by : Ksenia Dolgaleva
Download or read book Introduction to Optics I written by Ksenia Dolgaleva and published by Springer Nature. This book was released on 2022-05-31 with total page 97 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, Introduction to Optics I: Interaction of Light with Matter, is the first book in a series of four covering the introduction to optics and optical components. The author's targeted goal for this series is to provide clarity for the reader by addressing common difficulties encountered while trying to understand various optics concepts. This first book is organized and written in a way that is easy to follow, and is meant to be an excellent first book on optics, eventually leading the way for further study. Those with technical backgrounds as well as undergraduate students studying optics for the first time can benefit from this book series. The current book includes three chapters on light and its characteristics (Chapter 1), on matter from the standpoint of optics (Chapter 2), and on the interaction of light with matter (Chapter 3). Among the characteristics of light, the ones characterizing its speed, color, and strength are covered. The polarization of light will be covered in the next book of the series, where we discuss optical components. Chapter 2 discusses various atomic and molecular transitions activated by light (optical transitions). Different kinds of natural bulk material media are described: crystalline and amorphous, atomic and molecular, conductive and insulating. Chapter 3 on the interaction of light with matter describes naturally occurring phenomena such as absorption, dispersion, and nonlinear optical interactions. The discussion is provided for the natural bulk optical materials only. The interfaces between various materials will be covered in the next book on optical components. The following three books of the series are planned as follows. In the second book, we will focus on passive optical components such as lenses, mirrors, guided-wave, and polarization optical devices. In the third book, we will discuss laser sources and optical amplifiers. Finally, the fourth book in the series will cover optoelectronic devices, such as semiconductor light sources and detectors.
Book Synopsis Singlet Oxygen Detection and Imaging by : Steffen Hackbarth
Download or read book Singlet Oxygen Detection and Imaging written by Steffen Hackbarth and published by Springer Nature. This book was released on 2022-05-31 with total page 85 pages. Available in PDF, EPUB and Kindle. Book excerpt: Singlet Oxygen, the lowest electronically excited state of molecular oxygen, is highly reactive and involved in many chemical and biological processes. It is one major mediator during photosensitization, which has been used by mankind since ancient times, even though the mechanisms behind it were understood only about half a century ago. The combination of high reactivity and very long natural lifetime allows for direct optical detection of singlet oxygen and its interactions using its characteristic phosphorescence at around 1270 nm. Since this emission is very weak, optical detection was technically very challenging for a long time. Therefore, even today, most laboratories only exploit the high reactivity to observe the interaction with sensor molecules, rather than singlet oxygen emission itself. However, in recent years highly sensitive optical detection was developed, the authors being major contributors. This book is dedicated to the detection of singlet oxygen, discussing possibilities, pitfalls and limits of the various methods with a special focus on time-resolved phosphorescence and the kinetics of singlet oxygen generation and decay including involved and related processes, discussing investigated systems with various complexity from solutions over in vitro to in vivo. The long-standing paradigm that singlet oxygen phosphorescence is a benchmark for detection systems rather than an option for process observation is still ubiquitous and this book hopes to contribute in overcoming this still prevailing bias.
Book Synopsis Atomic Force Microscopy by : Ahmed Touhami
Download or read book Atomic Force Microscopy written by Ahmed Touhami and published by Springer Nature. This book was released on 2022-06-01 with total page 97 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last two decades, Atomic Force Microscopy (AFM) has undoubtedly had a considerable impact in unraveling the structures and dynamics of microbial surfaces with nanometer resolution, and under physiological conditions. Moreover, the continuous innovations in AFM-based modalities as well as the combination of AFM with modern optical techniques, such as confocal fluorescence microscopy or Raman spectroscopy, increased the diversity and volume of data that can be acquired in an experiment. It is evident that these combinations provide new ways to investigate a broad spectrum of microbiological processes at the level of single cells. In this book, I have endeavored to highlight the wealth of AFM-based modalities that have been implemented over the recent years leading to the multiparametric and multifunctional characterization of, specifically, bacterial surfaces. Examples include the real-time imaging of the nanoscale organization of cell walls, the quantification of subcellular chemical heterogeneities, the mapping and functional analysis of individual cell wall constituents, and the probing of the nanomechanical properties of living bacteria. It is expected that in the near future more AFM-based modalities and complementary techniques will be combined into single experiments to address pertinent problems and challenges in microbial research. Such improvements may make it possible to address the dynamic nature of many more microbial cell surfaces and their constituents, including the restructuring of cellular membranes, pores and transporters, signaling of cell membrane receptors, and formation of cell-adhesion complexes. Ultimately, manifold discoveries and engineering possibilities will materialize as multiparametric tools allow systems of increasing complexity to be probed and manipulated.
Book Synopsis Metasurface Holography by : Zi-Lan Deng
Download or read book Metasurface Holography written by Zi-Lan Deng and published by Springer Nature. This book was released on 2022-05-31 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt: The merging of metasurface and holography brings about unprecedented opportunities for versatile manipulation of light in terms of both far-field wavefront and near-field profile. In this book, a brief evolving history from surface plasmon polariton holography to metamaterial holography and finally to metasurface holography is introduced at first. Basic physical mechanisms that govern the phase modulation rules behind metasurface holography design are discussed later. Next, extended functionalities such as arbitrary polarization holography, vectorial holography, full-color holography, and hybrid holography achieved in the metasurface platform are presented. Surface wave and metagrating holography that bridges the on-chip surface wave and free-space wave is also introduced. In the end, we envisage practical applications of high-fidelity 3D holographic display, high-secure encryption, and high capacity digital encoding and also indicate remaining challenges based on metasurface holography.
