Computational Materials Science: An Introduction 2nd Edition
This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.
About the Author
June Gunn Lee is an emeritus research fellow in the Computational Science Center at the Korea Institute of Science and Technology, where he has worked for 28 years. Currently, he is also lecturing at the University of Seoul. He has published about 70 papers on engineering ceramics and computational materials science. He received his M.S. and Ph.D. in Materials Science and Engineering from the University of Utah, U.S.A.
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Explains how GIS enhances the development of chemical fate and transport models
Over the past decade, researchers have discovered that geographic information systems (GIS) are not only excellent tools for managing and displaying maps, but also useful in the analysis of chemical fate and transport in the environment. Among its many benefits, GIS facilitates the identification of critical factors that drive chemical fate and transport. Moreover, GIS makes it easier to communicate and explain key model assumptions.
Based on the author’s firsthand experience in environmental assessment, GIS Based Chemical Fate Modeling explores both GIS and chemical fate and transport modeling fundamentals, creating an interface between the two domains. It then explains how GIS analytical functions enable scientists to develop simple, yet comprehensive spatially explicit chemical fate and transport models that support real-world applications. In addition, the book features:
- Practical examples of GIS based model calculations that serve as templates for the development of new applications
- Exercises enabling readers to create their own GIS based models
- Accompanying website featuring downloadable datasets used in the book’s examples and exercises
- References to the literature, websites, data repositories, and online reports to facilitate further research
- Coverage of important topics such as spatial decision support systems and multi-criteria analysis as well as ecological and human health risk assessment in a spatial context
GIS Based Chemical Fate Modeling makes a unique contribution to the environmental sciences by explaining how GIS analytical functions enhance the development and interpretation of chemical fate and transport models. Environmental scientists should turn to this book to gain a deeper understanding of the role of GIS in describing what happens to chemicals when they are released into the environment.
About the Author
ALBERTO PISTOCCHI, MSc Eng, MSc Phil, PhD, is Adjunct Professor of Spatial Decision Support Systems at the University of Trento, Italy, and the author of several scientific contributions to the fields of hydrology, environmental assessment, chemical fate and transport modeling, and spatial decision support systems. As a researcher, environmental analyst, and project manager, he has been working for the European Commission’s Joint Research Centre, the Emilia Romagna regional government, and other private and public organizations. He is a founding partner (2001) and the scientific director of GECOsistema, a research spin-off from the University of Bologna, Italy.
This Cengage Technology Edition is the result of an innovative and collaborative development process. The textbook retains the hallmark approach of this respected text, whilst presenting the content in a print and digital hybrid that has been tailored to meet the rapidly developing demands of today’s lecturers and students. This blended solution offers a streamlined textbook for greater accessibility and convenience, complemented by a bolstered online presence, for a truly multi-faceted learning experience. Continuing Garrett and Grisham’s innovative conceptual and organizing ‘Essential Questions’ framework, Biochemistry, Cengage Technology Edition 5e, guides students through course concepts in a way that reveals the beauty and usefulness of biochemistry in the everyday world. Offering a balanced and streamlined presentation, this edition has been updated throughout with new material and revised presentations. For the first time, this book is integrated with OWL, a powerful online learning system for chemistry that engages students and improves learning outcomes.
About the Author
Reginald H. Garrett was educated in the Baltimore city public schools and at the Johns Hopkins University, where he received his Ph.D. in biology in 1968. Since that time, he has conducted research and taught biochemistry courses at the University of Virginia, where he is currently Professor of Biology. He is the author of numerous papers and review articles on biochemical, genetic, and molecular biological aspects of inorganic nitrogen metabolism. His early research focused on the pathway of nitrate assimilation in filamentous fungi. His investigations contributed substantially to our understanding of the enzymology, genetics, and regulation of this major pathway of biological nitrogen acquisition. More recently, he has collaborated in systems approaches to the metabolic basis of nutrition-related diseases. His research has been supported by grants from the National Institutes of Health, the National Science Foundation, and private industry. A member of the American Society for Biochemistry and Molecular Biology, Garrett is a former Fulbright Scholar, was twice Visiting Scholar at the University of Cambridge, and was Invited Professor at the University of Toulouse, France. Charles M. Grisham received his B.S. in chemistry from the Illinois Institute of Technology in 1969 and his Ph.D. in chemistry from the University of Minnesota in 1973. Following a postdoctoral appointment at the Institute for Cancer Research in Philadelphia, he became Professor of Chemistry at the University of Virginia, where he teaches biochemistry, introductory chemistry, and physical chemistry. He has authored numerous papers and review articles on active transport of sodium, potassium, and calcium in mammalian systems, on protein kinase C, and on the applications of NMR and EPR spectroscopy to the study of biological systems. His work has been supported by the National Institutes of Health, the National Science Foundation, the Muscular Dystrophy Association of America, the Research Corporation, the American Heart Association and the American Chemical Society. A member of the American Society for Biochemistry and Molecular Biology, Grisham held the Knapp Chair in Chemistry in 1999 at the University of San Diego; was Visiting Scientist at the Aarhus University Institute of Physiology, Aarhus, Denmark, for two years; and received a Research Career Development Award from the National Institutes of Health.
undamentals of General, Organic, and Biological Chemistry by McMurry, Ballantine, Hoeger, and Peterson provides background in chemistry and biochemistry with a relatable context to ensure students of all disciplines gain an appreciation of chemistry’s significance in everyday life.
Known for its clarity and concise presentation, this book balances chemical concepts with examples, drawn from students’ everyday lives and experiences, to explain the quantitative aspects of chemistry and provide deeper insight into theoretical principles. The Seventh Edition focuses on making connections between General, Organic, and Biological Chemistry through a number of new and updated features — including all-new Mastering Reactions boxes, Chemistry in Action boxes, new and revised chapter problems that strengthen the ties between major concepts in each chapter, practical applications, and much more.
This supplement can be used in any analytical chemistry course. The exercises teach students how to use Microsoft Excel using applications from statistics, data analysis equilibrium calculations, curve fitting, and more. Operations include everything from basic arithmetic and cell formatting to Solver, Goal Seek, and the Data Analysis Toolpak. The authors show students how to use a spreadsheet to construct log diagrams and to plot the results. Statistical data treatment includes descriptive statistics, linear regression, hypothesis testing, and analysis of variance. Tutorial exercises include nonlinear regression such as fitting the Van Deemter equation, fitting kinetics data, determining error coefficients in spectrophotometry, and calculating titration curves. Additional features include solving complex systems of equilibrium equations and advanced graphical methods: error bars, charts with insets, matrices and determinants, and much more.
About the Author
F. James Holler is a Professor of Chemistry and recipient of the Alumni Association Great Teacher Award at the University of Kentucky. He received his Ph.D. from Michigan State University. In addition to his role as co-author of several best-selling texts, he is co-creator of the world-famous Periodic Table of Comic Books.
Stanley R. Crouch is Professor Emeritus at Michigan State University. He received his undergraduate and M.S. degrees from Stanford University and his Ph.D. in analytical chemistry from the University of Illinois. He is the recipient of the 2001 American Chemical Society Division of Analytical Chemistry Award in Chemical Instrumentation and the 1996 ACS Division of Analytical Chemistry Award for Excellence in Teaching.