Molecular Modelling Of Geochemical Reactions
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Molecular Modelling Of Geochemical Reactions
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Author : Russell Duffy
language : en
Publisher: Createspace Independent Publishing Platform
Release Date : 2018-03-19
Molecular Modelling Of Geochemical Reactions written by Russell Duffy and has been published by Createspace Independent Publishing Platform this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-19 with categories.
Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines.
Molecular Modeling Of Geochemical Reactions
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Author : James D. Kubicki
language : en
Publisher: Wiley
Release Date : 2016-06-20
Molecular Modeling Of Geochemical Reactions written by James D. Kubicki and has been published by Wiley this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-20 with Science categories.
Molecular processes in nature affect human health, the availability of resources and the Earth's climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include:- Theory and Methods of Computational Chemistry- Force Field Application and Development - Computational Spectroscopy - Thermodynamics- Structure Determination - Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Molecular Modeling Of Geochemical Reactions
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Author : James D. Kubicki
language : en
Publisher: John Wiley & Sons
Release Date : 2016-07-12
Molecular Modeling Of Geochemical Reactions written by James D. Kubicki and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-07-12 with Science categories.
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Pore Scale Geochemical Processes
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Author : Carl Steefel
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2015-09-25
Pore Scale Geochemical Processes written by Carl Steefel and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-25 with Science categories.
This RiMG (Reviews in Mineralogy & Geochemistry) volume includes contributions that review experimental, characterization, and modeling advances in our understanding of pore-scale geochemical processes. The volume had its origins in a special theme session at the 2015 Goldschmidt Conference in Prague. From a diversity of pore-scale topics that ranged from multi-scale characterization to modeling, this work summarizes the state-of-the-science in this subject. Topics include: modification of thermodynamics and kinetics in small pores. chemo-mechanical processes and how they affect porosity evolution in geological media. small angle neutron scattering (SANS) techniques. how isotopic gradients across fluid–mineral boundaries can develop and how these provide insight into pore-scale processes. Information on an important class of models referred to as "pore network" and much more. The material in this book is accessible for graduate students, researchers, and professionals in the earth, material, environmental, hydrological, and biological sciences. The pore scale is readily recognizable to geochemists, and yet in the past it has not received a great deal of attention as a distinct scale or environment that is associated with its own set of questions and challenges. Is the pore scale merely an environment in which smaller scale (molecular) processes aggregate, or are there emergent phenomena unique to this scale? Is it simply a finer-grained version of the "continuum" scale that is addressed in larger-scale models and interpretations? The scale is important because it accounts for the pore architecture within which such diverse processes as multi-mineral reaction networks, microbial community interaction, and transport play out, giving rise to new geochemical behavior that might not be understood or predicted by considering smaller or larger scales alone.
Exascale Scientific Applications
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Author : Tjerk P. Straatsma
language : en
Publisher: CRC Press
Release Date : 2017-11-13
Exascale Scientific Applications written by Tjerk P. Straatsma and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-13 with Computers categories.
From the Foreword: "The authors of the chapters in this book are the pioneers who will explore the exascale frontier. The path forward will not be easy... These authors, along with their colleagues who will produce these powerful computer systems will, with dedication and determination, overcome the scalability problem, discover the new algorithms needed to achieve exascale performance for the broad range of applications that they represent, and create the new tools needed to support the development of scalable and portable science and engineering applications. Although the focus is on exascale computers, the benefits will permeate all of science and engineering because the technologies developed for the exascale computers of tomorrow will also power the petascale servers and terascale workstations of tomorrow. These affordable computing capabilities will empower scientists and engineers everywhere." — Thom H. Dunning, Jr., Pacific Northwest National Laboratory and University of Washington, Seattle, Washington, USA "This comprehensive summary of applications targeting Exascale at the three DoE labs is a must read." — Rio Yokota, Tokyo Institute of Technology, Tokyo, Japan "Numerical simulation is now a need in many fields of science, technology, and industry. The complexity of the simulated systems coupled with the massive use of data makes HPC essential to move towards predictive simulations. Advances in computer architecture have so far permitted scientific advances, but at the cost of continually adapting algorithms and applications. The next technological breakthroughs force us to rethink the applications by taking energy consumption into account. These profound modifications require not only anticipation and sharing but also a paradigm shift in application design to ensure the sustainability of developments by guaranteeing a certain independence of the applications to the profound modifications of the architectures: it is the passage from optimal performance to the portability of performance. It is the challenge of this book to demonstrate by example the approach that one can adopt for the development of applications offering performance portability in spite of the profound changes of the computing architectures." — Christophe Calvin, CEA, Fundamental Research Division, Saclay, France "Three editors, one from each of the High Performance Computer Centers at Lawrence Berkeley, Argonne, and Oak Ridge National Laboratories, have compiled a very useful set of chapters aimed at describing software developments for the next generation exa-scale computers. Such a book is needed for scientists and engineers to see where the field is going and how they will be able to exploit such architectures for their own work. The book will also benefit students as it provides insights into how to develop software for such computer architectures. Overall, this book fills an important need in showing how to design and implement algorithms for exa-scale architectures which are heterogeneous and have unique memory systems. The book discusses issues with developing user codes for these architectures and how to address these issues including actual coding examples.’ — Dr. David A. Dixon, Robert Ramsay Chair, The University of Alabama, Tuscaloosa, Alabama, USA
Geochemical Reaction Modeling
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Author : Craig Bethke
language : en
Publisher:
Release Date : 1996
Geochemical Reaction Modeling written by Craig Bethke and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
An overview of the use of numerical methods to model reaction processes in the Earth's crust and on its surface. The theoretical foundations of the field are discussed, together with examples and case studies demonstrating the techniques that can be applied to scientific and practical problems.
Clay Nanoparticles
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Author : Giuseppe Cavallaro
language : en
Publisher: Elsevier
Release Date : 2020-02-19
Clay Nanoparticles written by Giuseppe Cavallaro and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-02-19 with Technology & Engineering categories.
Clay Nanoparticles: Properties and Applications sets out the major properties of clay nanoparticles and their technological applications. The first part of the book focuses on the characterization of nanoclays, including layered, fibrous and tubular clay minerals. The second part illustrates the current and potential applications of nanoclays within material science and biotechnology. These include the development of geopolymers and bionanocomposites based on sustainable polymers filled with ecocompatible nanoclay. The potential use of nanoclays as flame retardants is also discussed, along with the correlation between the properties and potential applications of several nanoclay types. In particular, the applications explored include nanoclays as drug delivery systems and for environmental protection. The book provides a complete and multidisciplinary exploration of nanoclays, highlighting a range of perspectives within current nanotechnology research.
Annual Reports In Computational Chemistry
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Author :
language : en
Publisher: Elsevier
Release Date : 2017-08-24
Annual Reports In Computational Chemistry written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-08-24 with Science categories.
Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education and more - Presents the latest in chemical education and applications in both academic and industrial settings
New Perspectives On Mineral Nucleation And Growth
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Author : Alexander E.S. Van Driessche
language : en
Publisher: Springer
Release Date : 2016-12-20
New Perspectives On Mineral Nucleation And Growth written by Alexander E.S. Van Driessche and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-20 with Science categories.
In the last decade, numerous studies have demonstrated the existence of alternative pathways to nucleation and crystallisation that oppose the classical view. Such proposed scenarios include multistage reactions proceeding via various precursor species and/or intermediate phases. The aim of this book is to review and discuss these recent advances in our understanding of the early stages of mineralisation through a series of contributions that address both experimental and theoretical studies about the formation and nature of initial precursor species (e.g., prenucleation clusters, dense liquid phases, amorphous nanoparticles, etc.) as well as their transformations leading to the stable mineral phase. Several chapters are devoted to cutting-edge analytical techniques used for investigating the above processes in situ, in real time and at conditions relevant to both natural and industrial processes. At the end of the book, the editors summarize the key questions that still need to be addressed in order to establish a complete picture of the nucleation and growth processes involved during the formation of minerals
Thermodynamics And Kinetics Of Water Rock Interaction
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Author : Eric H. Oelkers
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17
Thermodynamics And Kinetics Of Water Rock Interaction written by Eric H. Oelkers and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.
Volume 70 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Thermodynamics and Kinetics of Water-Rock Interaction held prior to the 19th annual V. M. Goldschmidt Conference in Davos, Switzerland (June 19-21, 2009). Contents: Thermodynamic Databases for Water-Rock Interaction Thermodynamics of Solid Solution-Aqueous Solution Systems Mineral Replacement Reactions Thermodynamic Concepts in Modeling Sorption at the Mineral-Water Interface Surface Complexation Modeling: Mineral Fluid Equilbria at the Molecular Scale The Link Between Mineral Dissolution/Precipitation Kinetics and Solution Chemistry Organics in Water-Rock Interactions Mineral Precipitation Kinetics Towards an Integrated Model of Weathering, Climate, and Biospheric Processes Approaches to Modeling Weathered Regolith Fluid-Rock Interaction: A Reactive Transport Approach Geochemical Modeling of Reaction Paths and Geochemical Reaction Networks