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Molecular Modeling Of Geochemical Reactions

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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 : 2016-07-22

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 2016-07-22 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 : 2016-07-22

Molecular Modelling Of Geochemical Reactions

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Author : Russell Duffy
language : en
Publisher: Createspace Independent Publishing Platform
Release Date : 2017-02-18

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 2017-02-18 with categories.

High Temperature Gas Solid Reactions In Earth And Planetary Processes

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Author : Penelope King
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-03

High Temperature Gas Solid Reactions In Earth And Planetary Processes written by Penelope King 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 2018-12-03 with Science categories.

High temperature gas-solid reactions are ubiquitous on planetary bodies, distributing chemical elements over a range of geologic settings and temperatures. This volume reviews the critical role gas-solid reactions play in early solar system formation, volcanism, metamorphism and industrial processes. The field evidence, experimental and theoretical approaches for examining gas-solid reaction are presented, building on advances in fields outside of Earth Sciences. Computational chemistry techniques are used to probe the nature of molecular clusters and solvation in volcanic vapors and mineral-gas reaction mechanisms. Specialised analytical methods for characterising solid reaction products are included since these reactions commonly form thin or dispersed films and metastable minerals. Finally, the volume contains rich field examples, laboratory experiments and thermodynamic modelling and kinetics of gas-solid reactions on Earth, Venus and beyond.

Molecular Modeling Of Clays And Mineral Surfaces

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Author : James David Kubicki
language : en
Publisher:
Release Date : 2003

Molecular Modeling Of Clays And Mineral Surfaces written by James David Kubicki and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Mathematics categories.

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 M. Bethke
language : en
Publisher: Oxford University Press
Release Date : 1996-05-09

Geochemical Reaction Modeling written by Craig M. Bethke and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-05-09 with Science categories.

Geochemical reaction modeling plays an increasingly vital role in several areas of geoscience, from environmental geochemistry and petroleum geology to the study of geothermal and hydrothermal fluids. This book provides an up-to-date overview of the use of numerical methods to model reaction processes in the Earth's crust and on its surface. Early chapters develop the theoretical foundations of the field, derive a set of governing equations, and show how numerical methods can be used to solve these equations. Other chapters discuss the distribution of species in natural waters; methods for computing activity coefficients in dilute solutions and in brines; the complexation of ions into mineral surfaces; the kinetics of precipitation and dissolution reactions; and the fractionation of stable isotopes. Later chapters provide a large number of fully worked calculation examples and case studies demonstrating the modeling techniques that can be applied to scientific and practical problems. Students in a variety of specialties from low-temperature geochemistry to groundwater hydrology will benefit from the wealth of information and practical applications this book has to offer.

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

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.

Molecular Modeling Of Geochemical Reactions

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