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Applying Molecular And Materials Modeling

Author : Phillip R. Westmoreland
ISBN : 9789401707657
Genre : Science
File Size : 28. 82 MB
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Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Molecular Simulation On Cementitious Materials From Computational Chemistry Method To Application

Author : Dongshuai Hou
ISBN : 9782889743025
Genre : Technology & Engineering
File Size : 62. 97 MB
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International Assessment Of Research And Development In Catalysis By Nanostructured Materials

Author : Robert Davis
ISBN : 9781908977809
Genre : Science
File Size : 64. 67 MB
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Catalyst technologies account for over $1 trillion of revenue in the U.S. economy alone. The applications range from medicines and alternative energy fuel cell technologies to the development of new and innovative clothing fibers. In this book, a World Technology Evaluation Center (WTEC) panel of eight experts in the field assesses the current state of research and development in catalysis by nanostructured materials, its sources of funding, and discusses the state of the field with respect to productivity and leadership in various nations around the world. In addition to showing the numerous and highly advantageous practical applications of the field, the panel concludes that Western Europe is currently the most productive region, followed closely by the United States. Still, the research and development output of the People's Republic of China has recently surpassed that of Japan and is now poised to surpass that of the U.S. as well.As such, this assessment is a timely review of the field's progress, taking into account the increasing contributions from Asia, and will be essential reading for professionals, whether they are seeking an in-depth summary of the state of the art or a broad view of trends affecting the discipline./a

Applying Molecular Simulation And Computational Chemistry

Author :
ISBN : UOM:39015058098206
Genre : Science
File Size : 28. 88 MB
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Molecular Materials With Specific Interactions Modeling And Design

Author : W. Andrzej Sokalski
ISBN : 9781402053726
Genre : Science
File Size : 49. 85 MB
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Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Molecular Modeling For The Design Of Novel Performance Chemicals And Materials

Author : Beena Rai
ISBN : 9781439840788
Genre : Science
File Size : 59. 24 MB
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Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.

Molecular Modeling And Multiscaling Issues For Electronic Material Applications

Author : Nancy Iwamoto
ISBN : 9781461417286
Genre : Science
File Size : 68. 33 MB
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Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.

Amorphous Materials

Author : V. Vitek
ISBN : STANFORD:36105030595776
Genre : Science
File Size : 37. 98 MB
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Atomistic Modeling Of Materials Failure

Author : Markus J. Buehler
ISBN : 1441945512
Genre : Technology & Engineering
File Size : 77. 25 MB
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This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.

Implications Of Molecular And Materials Structure For New Technologies

Author : Judith A K Howard
ISBN : 9789401146531
Genre : Science
File Size : 29. 2 MB
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Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.

Selected Proceedings From The 231st Ecs Meeting

Author : Alkire
ISBN : 9781607688174
Genre : Science
File Size : 59. 85 MB
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Annual Review Of Materials Research

Author :
ISBN : UOM:39076002388044
Genre : Electronic journals
File Size : 53. 45 MB
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Computational Chemistry And Molecular Modeling

Author : K. I. Ramachandran
ISBN : 9783540773023
Genre : Science
File Size : 20. 78 MB
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The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Single Crystal Neutron Diffraction From Molecular Materials

Author : Chick C Wilson
ISBN : 9789813105409
Genre : Technology & Engineering
File Size : 53. 60 MB
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This important book presents a comprehensive account of the techniques and applications of single crystal neutron diffraction in the area of chemical crystallography and molecular structure. Beginning with a brief description of the general principles and the reasons for choosing the technique — the “why” — the book covers the methods for both the production of neutrons and the measurement of their scattering by molecular crystals — the “how” — followed by a detailed survey of past, present and future applications — the “what”. The coverage of both steady state and pulsed neutron sources and instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding and weak interactions, organometallics, supramolecular chemistry and crystal engineering, metal hydrides, charge density and pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules.

Magnetic Molecular Materials

Author : D. Gatteschi
ISBN : 9789401132541
Genre : Science
File Size : 37. 73 MB
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One of the major challenges of science in the last few years of the second millennium is learning how to design materials which can fulfill specific tasks. Ambitious as it may be, the possibilities of success are not ne~li~ble provided that all the different expertises merge to overcome the limits of eXIsting disciplines and forming new paradigms science. The NATO Advanced Research Workshop on "Magnetic Molecular Materials" was organized with the above considerations in mind in order to determine which are the most appropriate synthetic strategies, experimental techniques of investigation, and theoretical models which are needed in order to develop new classes of magnetic materials which are based on molecules rather than on metallic or ionic lattices. Why molecules? The answer may be obvious: molecular chemistry in principle fine can tune the structures and the properties of complex aggregates, and nature already provides a large number of molecular aggregates which can perform the most disparate functions. The contributions collected in this book provide a rather complete view of the current research accomplishments of magnetic molecular materials. There are several different synthetic approaches which are followed ranging from purely organic to inorganic materials. Some encouraging successes have already been achieved, even if the critical temperatures below which magnetic order is observed still are in the range requiring liquid helium.

Photophysics Of Molecular Materials

Author : Guglielmo Lanzani
ISBN : 9783527607396
Genre : Science
File Size : 41. 18 MB
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Carbon based pi-conjugated materials offer a broad range of applications, going from molecular electronics and single molecule devices to nanotechnology, plastic electronics and optoelectronics. The proper physical description of such materials is in between that of molecular solids and that of low-dimensional covalent semiconductors. This book is a comprehensive review of their elementary excitations processes and dynamics, which merges the two viewpoints, sometimes very different if not contrasting. In each chapter, a broad tutorial introduction provides a solid physical background to the topic, which is further discussed based on recent experimental results obtained via state-of-the-art techniques. Both the molecular, intra-chain character and the solid state, inter-molecular physics is addressed. Reports on single molecule and single polymer chain spectroscopy introduce the on-site phenomena. Several chapters are dedicated to nano-probes, steady state and transient spectroscopies. The highly ordered state, occurring in single crystals, is also discussed thoroughly. Finally, less conventional tools such as THz spectroscopy are discussed in detail. The book provides a useful introduction to the field for newcomers, and a valid reference for experienced researchers in the field.

Graduate Programs In Engineering Applied Sciences 2011 Grad 5

Author : Peterson's
ISBN : 9780768930917
Genre : Education
File Size : 50. 9 MB
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Peterson's Graduate Programs in Engineering & Applied Sciences contains a wealth of information on colleges and universities that offer graduate degrees in the fields of Aerospace/Aeronautical Engineering; Agricultural Engineering & Bioengineering; Architectural Engineering, Biomedical Engineering & Biotechnology; Chemical Engineering; Civil & Environmental Engineering; Computer Science & Information Technology; Electrical & Computer Engineering; Energy & Power engineering; Engineering Design; Engineering Physics; Geological, Mineral/Mining, and Petroleum Engineering; Industrial Engineering; Management of Engineering & Technology; Materials Sciences & Engineering; Mechanical Engineering & Mechanics; Ocean Engineering; Paper & Textile Engineering; and Telecommunications. Up-to-date data, collected through Peterson's Annual Survey of Graduate and Professional Institutions, provides valuable information on degree offerings, professional accreditation, jointly offered degrees, part-time and evening/weekend programs, postbaccalaureate distance degrees, faculty, students, degree requirements, entrance requirements, expenses, financial support, faculty research, and unit head and application contact information. As an added bonus, readers will find a helpful "See Close-Up" link to in-depth program descriptions written by some of these institutions. These Close-Ups offer detailed information about the specific program or department, faculty members and their research, and links to the program Web site. In addition, there are valuable articles on financial assistance and support at the graduate level and the graduate admissions process, with special advice for international and minority students. Another article discusses important facts about accreditation and provides a current list of accrediting agencies.

Molecular Simulation On Cement Based Materials

Author : Dongshuai Hou
ISBN : 9811387109
Genre : Technology & Engineering
File Size : 51. 19 MB
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This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Chemical Engineering Education

Author :
ISBN : UOM:39015048309994
Genre : Chemical engineering
File Size : 88. 71 MB
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Data Science Applied To Sustainability Analysis

Author : Jennifer Dunn
ISBN : 9780128179772
Genre : Science
File Size : 74. 83 MB
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Data Science Applied to Sustainability Analysis focuses on the methodological considerations associated with applying this tool in analysis techniques such as lifecycle assessment and materials flow analysis. As sustainability analysts need examples of applications of big data techniques that are defensible and practical in sustainability analyses and that yield actionable results that can inform policy development, corporate supply chain management strategy, or non-governmental organization positions, this book helps answer underlying questions. In addition, it addresses the need of data science experts looking for routes to apply their skills and knowledge to domain areas. Presents data sources that are available for application in sustainability analyses, such as market information, environmental monitoring data, social media data and satellite imagery Includes considerations sustainability analysts must evaluate when applying big data Features case studies illustrating the application of data science in sustainability analyses

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