Computational Materials System Design PDF Download

Author: Dongwon Shin
Publisher: Springer
ISBN: 3319682806
Category : Technology & Engineering
Languages : en
Pages : 239

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Book Description
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.

Author: B.-L. Su
Publisher: John Wiley & Sons
ISBN: 3527639594
Category : Technology & Engineering
Languages : en
Pages : 676

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Book Description
This first book devoted to this hot field of science covers materials with bimodal, trimodal and multimodal pore size, with an emphasis on the successful design, synthesis and characterization of all kinds of hierarchically porous materials using different synthesis strategies. It details formation mechanisms related to different synthesis strategies while also introducing natural phenomena of hierarchy and perspectives of hierarchical science in polymers, physics, engineering, biology and life science. Examples are given to illustrate how to design an optimal hierarchically porous material for specific applications ranging from catalysis and separation to biomedicine, photonics, and energy conversion and storage. With individual chapters written by leading experts, this is the authoritative treatment, serving as an essential reference for researchers and beginners alike.

Author: Sidney Yip
Publisher: Springer Science & Business Media
ISBN: 1402097417
Category : Science
Languages : en
Pages : 396

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Book Description
Although computational modeling and simulation of material deformation was initiated with the study of structurally simple materials and inert environments, there is an increasing demand for predictive simulation of more realistic material structure and physical conditions. In particular, it is recognized that applied mechanical force can plausibly alter chemical reactions inside materials or at material interfaces, though the fundamental reasons for this chemomechanical coupling are studied in a material-speci c manner. Atomistic-level s- ulations can provide insight into the unit processes that facilitate kinetic reactions within complex materials, but the typical nanosecond timescales of such simulations are in contrast to the second-scale to hour-scale timescales of experimentally accessible or technologically relevant timescales. Further, in complex materials these key unit processes are “rare events” due to the high energy barriers associated with those processes. Examples of such rare events include unbinding between two proteins that tether biological cells to extracellular materials [1], unfolding of complex polymers, stiffness and bond breaking in amorphous glass bers and gels [2], and diffusive hops of point defects within crystalline alloys [3].

Author:
Publisher: World Scientific
ISBN: 9811204586
Category : Computers
Languages : en
Pages : 1001

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Book Description
This compendium provides a comprehensive collection of the emergent applications of big data, machine learning, and artificial intelligence technologies to present day physical sciences ranging from materials theory and imaging to predictive synthesis and automated research. This area of research is among the most rapidly developing in the last several years in areas spanning materials science, chemistry, and condensed matter physics.Written by world renowned researchers, the compilation of two authoritative volumes provides a distinct summary of the modern advances in instrument — driven data generation and analytics, establishing the links between the big data and predictive theories, and outlining the emerging field of data and physics-driven predictive and autonomous systems.

Author: Zi-Kui Liu
Publisher: CRC Press
ISBN: 1040118569
Category : Science
Languages : en
Pages : 855

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Book Description
This book compiles selected publications authored or co-authored by the editor to present a comprehensive understanding of following topics: (1) density functional theory and CALPHAD modeling; (2) computational tools; and (3) applications of computational thermodynamics. It is noted that while entropy at one scale is well represented by standard statistical mechanics in terms of probability of individual configurations at that scale, the theory capable of counting total entropy of a system from different scales is lacking. The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies in standard statistical mechanics. The predictions from the zentropy theory demonstrate remarkable agreements with experimental observations for magnetic transitions and associated emergent behaviors of strongly correlated metals and oxides, including singularity and instability at critical points and positive and negative thermal expansions, without the need of additional truncated models and fitting model parameters beyond density function theory. This paves the way to provide the predicted phase equilibrium data for high throughput predictive CALPHAD modeling of complex material systems, and those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of Materials Genome®.

Author: Anand Balu Nellippallil
Publisher: Springer Nature
ISBN: 3030453243
Category : Technology & Engineering
Languages : en
Pages : 368

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Book Description
This book explores systems-based, co-design, introducing a “Decision-Based, Co-Design” (DBCD) approach for the co-design of materials, products, and processes. In recent years there have been significant advances in modeling and simulation of material behavior, from the smallest atomic scale to the macro scale. However, the uncertainties associated with these approaches and models across different scales need to be addressed to enable decision-making resulting in designs that are robust, that is, relatively insensitive to uncertainties. An approach that facilitates co-design is needed across material, product design and manufacturing processes. This book describes a cloud-based platform to support decisions in the design of engineered systems (CB-PDSIDES), which feature an architecture that promotes co-design through the servitization of decision-making, knowledge capture and use templates that allow previous solutions to be reused. Placing the platform in the cloud aids mass collaboration and open innovation. A valuable reference resource reference on all areas related to the design of materials, products and processes, the book appeals to material scientists, design engineers and all those involved in the emerging interdisciplinary field of integrated computational materials engineering (ICME).

Author: Chang-Soo Kim
Publisher: Springer
ISBN: 331912868X
Category : Technology & Engineering
Languages : en
Pages : 363

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Book Description
This book addresses a broad spectrum of areas in both hybrid materials and hierarchical composites, including recent development of processing technologies, structural designs, modern computer simulation techniques, and the relationships between the processing-structure-property-performance. Each topic is introduced at length with numerous and detailed examples and over 150 illustrations. In addition, the authors present a method of categorizing these materials, so that representative examples of all material classes are discussed.

Author: Steven W. Cranford
Publisher: Springer Science & Business Media
ISBN: 9400716117
Category : Technology & Engineering
Languages : en
Pages : 446

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Book Description
Biomateriomics is the holistic study of biological material systems. While such systems are undoubtedly complex, we frequently encounter similar components -- universal building blocks and hierarchical structure motifs -- which result in a diverse set of functionalities. Similar to the way music or language arises from a limited set of music notes and words, we exploit the relationships between form and function in a meaningful way by recognizing the similarities between Beethoven and bone, or Shakespeare and silk. Through the investigation of material properties, examining fundamental links between processes, structures, and properties at multiple scales and their interactions, materiomics explains system functionality from the level of building blocks. Biomateriomics specifically focuses the analysis of the role of materials in the context of biological processes, the transfer of biological material principles towards biomimetic and bioinspired applications, and the study of interfaces between living and non-living systems. The challenges of biological materials are vast, but the convergence of biology, mathematics and engineering as well as computational and experimental techniques have resulted in the toolset necessary to describe complex material systems, from nano to macro. Applying biomateriomics can unlock Nature’s secret to high performance materials such as spider silk, bone, and nacre, and elucidate the progression and diagnosis or the treatment of diseases. Similarly, it contributes to develop a de novo understanding of biological material processes and to the potential of exploiting novel concepts in innovation, material synthesis and design.

Author: Qiang Zhang
Publisher: John Wiley & Sons
ISBN: 3527333460
Category : Technology & Engineering
Languages : en
Pages : 507

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Book Description
An overview of the recent developments and prospects in this highly topical area, covering the synthesis, characterization, properties and applications of hierarchical nanostructured materials. The book concentrates on those materials relevant for research and development in the fields of energy, biomedicine and environmental protection, with a strong focus on 3D materials based on nanocarbons, mesoporous silicates, hydroxides, core-shell particles and helical nanostructures. Thanks to its clear concept and application-oriented approach, this is an essential reference for experienced researchers and newcomers to the field alike.

Author: John M. Gosline
Publisher: Princeton University Press
ISBN: 1400889839
Category : Science
Languages : en
Pages : 395

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Book Description
Mechanical Design of Structural Materials in Animals explores the principles underlying how molecules interact to produce the functional attributes of biological materials: their strength and stiffness, ability to absorb and store energy, and ability to resist the fatigue that accrues through a lifetime of physical insults. These attributes play a central role in determining the size and shape of animals, the ways in which they can move, and how they interact with their environment. By showing how structural materials have been designed by evolution, John Gosline sheds important light on how animals work. Gosline elucidates the pertinent theories for how molecules are arranged into macromolecular structures and how those structures are then built up into whole organisms. In particular, Gosline develops the theory of discontinuous, fiber-reinforced composites, which he employs in a grand synthesis to explain the properties of everything from the body wall of sea anemones to spiders' silks and insect cuticles, tendons, ligaments, and bones. Although the theories are examined in depth, Gosline's elegant discussion makes them accessible to anyone with an interest in the mechanics of life. Focusing on the materials from which animals are constructed, this book answers fundamental questions about mechanical properties in nature.