Molecular Modeling Of Geochemical Reactions

Author : James D. Kubicki
Publisher : John Wiley & Sons
Page : 436 pages
File Size : 46,8 Mb
Release : 2016-07-12
Category : Science
ISBN : 9781118845080

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Molecular Modeling of Geochemical Reactions by James D. Kubicki Pdf

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.

Author : James D. Kubicki
Publisher : Wiley
Page : 440 pages
File Size : 45,9 Mb
Release : 2016-06-20
Category : Science
ISBN : 111884517X

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Molecular Modeling of Geochemical Reactions by James D. Kubicki Pdf

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.

Author : Craig M. Bethke
Publisher : Oxford University Press
Page : 417 pages
File Size : 48,8 Mb
Release : 1996-05-09
Category : Science
ISBN : 9780198025504

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Geochemical Reaction Modeling by Craig M. Bethke Pdf

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.

Author : Craig M. Bethke
Publisher : Cambridge University Press
Page : 564 pages
File Size : 49,7 Mb
Release : 2010-12-09
Category : Science
ISBN : 9781139468329

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Geochemical and Biogeochemical Reaction Modeling by Craig M. Bethke Pdf

This book provides a comprehensive overview of reaction processes in the Earth's crust and on its surface, both in the laboratory and in the field. A clear exposition of the underlying equations and calculation techniques is balanced by a large number of fully worked examples. The book uses The Geochemist's Workbench® modeling software, developed by the author and already installed at over 1000 universities and research facilities worldwide. Since publication of the first edition, the field of reaction modeling has continued to grow and find increasingly broad application. In particular, the description of microbial activity, surface chemistry, and redox chemistry within reaction models has become broader and more rigorous. These areas are covered in detail in this new edition, which was originally published in 2007. This text is written for graduate students and academic researchers in the fields of geochemistry, environmental engineering, contaminant hydrology, geomicrobiology, and numerical modeling.

Author : Randall T. Cygan,James D. Kubicki
Publisher : Walter de Gruyter GmbH & Co KG
Page : 544 pages
File Size : 46,8 Mb
Release : 2018-12-17
Category : Science
ISBN : 9781501508721

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Molecular Modeling Theory by Randall T. Cygan,James D. Kubicki Pdf

Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.

Author : James D. Kubicki
Publisher : John Wiley & Sons
Page : 440 pages
File Size : 48,6 Mb
Release : 2016-07-22
Category : Science
ISBN : 9781118845202

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Molecular Modeling of Geochemical Reactions by James D. Kubicki Pdf

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.

Author : Craig M. Bethke
Publisher : Cambridge University Press
Page : 526 pages
File Size : 40,8 Mb
Release : 2022-01-06
Category : Science
ISBN : 9781108848374

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Geochemical and Biogeochemical Reaction Modeling by Craig M. Bethke Pdf

An indispensable primer and reference textbook, the third edition of Geochemical and Biogeochemical Reaction Modeling carries the reader from the field's origins and theoretical underpinnings through to a collection of fully worked examples. A clear exposition of the underlying equations and calculation techniques is balanced by real-world example calculations. The book depicts geochemical reaction modeling as a vibrant field of study applicable to a wide spectrum of issues of scientific, practical, and societal concern. The new edition offers a thorough description of surface complexation modeling, including two- and three-layer methods; broader treatment of kinetic rate laws; the effect of stagnant zones on transport; and techniques for determining gas partial pressures. This handbook demystifies and makes broadly accessible an elegant technique for portraying chemical processes in the geosphere. It will again prove to be invaluable for geochemists, environmental scientists and engineers, aqueous and surface chemists, microbiologists, university teachers, and government regulators.

Author : Chen Zhu,Gregor Munro Anderson
Publisher : Cambridge University Press
Page : 302 pages
File Size : 54,5 Mb
Release : 2002-05-13
Category : Science
ISBN : 0521005779

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Environmental Applications of Geochemical Modeling by Chen Zhu,Gregor Munro Anderson Pdf

An application of geochemical modeling to environmental problems, illustrated with case studies of real-world environmental investigations.

Author : J. Donald Rimstidt
Publisher : Cambridge University Press
Page : 243 pages
File Size : 46,5 Mb
Release : 2014
Category : Science
ISBN : 9781107029972

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Geochemical Rate Models by J. Donald Rimstidt Pdf

An accessible overview of rate models and fundamental kinetic theory, with real-world application examples, for graduate students and professional geochemists.

Author : Eric H. Oelkers,Jacques Schott
Publisher : Walter de Gruyter GmbH & Co KG
Page : 588 pages
File Size : 52,7 Mb
Release : 2018-12-17
Category : Science
ISBN : 9781501508462

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Thermodynamics and Kinetics of Water-Rock Interaction by Eric H. Oelkers,Jacques Schott Pdf

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

Author : L. Niel Plummer,Eric C. Prestemon,David L. Parkhurst
Publisher : Unknown
Page : 236 pages
File Size : 52,8 Mb
Release : 1991
Category : Geochemistry
ISBN : UCR:31210014586919

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An Interactive Code (NETPATH) for Modeling NET Geochemical Reactions Along a Flow PATH by L. Niel Plummer,Eric C. Prestemon,David L. Parkhurst Pdf

Author : Anonim
Publisher : Unknown
Page : 204 pages
File Size : 54,6 Mb
Release : 1986
Category : Geochemistry
ISBN : ERDC:35925002890157

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Proceedings of the Workshop on Geochemical Modeling by Anonim Pdf

Author : Craig Bethke
Publisher : Unknown
Page : 543 pages
File Size : 45,5 Mb
Release : 2008
Category : Chemical reactions
ISBN : 0511374739

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Geochemical and Biogeochemical Reaction Modeling by Craig Bethke Pdf

A fundamental reference for graduate students and researchers working on reaction processes in the geosciences.

Author : Broder J. Merkel,Britta Planer-Friedrich
Publisher : Springer Science & Business Media
Page : 230 pages
File Size : 55,6 Mb
Release : 2008-05-30
Category : Science
ISBN : 9783540746683

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Groundwater Geochemistry by Broder J. Merkel,Britta Planer-Friedrich Pdf

To understand hydrochemistry and to analyze natural as well as man-made impacts on aquatic systems, hydrogeochemical models have been used since the 1960’s and more frequently in recent times. Numerical groundwater flow, transport, and geochemical models are important tools besides classical deterministic and analytical approaches. Solving complex linear or non-linear systems of equations, commonly with hundreds of unknown parameters, is a routine task for a PC. Modeling hydrogeochemical processes requires a detailed and accurate water analysis, as well as thermodynamic and kinetic data as input. Thermodynamic data, such as complex formation constants and solubility-products, are often provided as databases within the respective programs. However, the description of surface-controlled reactions (sorption, cation exchange, surface complexation) and kinetically controlled reactions requires additional input data. Unlike groundwater flow and transport models, thermodynamic models, in principal, do not need any calibration. However, considering surface-controlled or kinetically controlled reaction models might be subject to calibration. Typical problems for the application of geochemical models are: • speciation • determination of saturation indices • adjustment of equilibria/disequilibria for minerals or gases • mixing of different waters • modeling the effects of temperature • stoichiometric reactions (e.g. titration) • reactions with solids, fluids, and gaseous phases (in open and closed systems) • sorption (cation exchange, surface complexation) • inverse modeling • kinetically controlled reactions • reactive transport Hydrogeochemical models depend on the quality of the chemical analysis, the boundary conditions presumed by the program, theoretical concepts (e.g.

Author : James David Kubicki,W. F. Bleam
Publisher : Unknown
Page : 252 pages
File Size : 45,5 Mb
Release : 2003
Category : Clay minerals
ISBN : STANFORD:36105113098276

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Molecular Modeling of Clays and Mineral Surfaces by James David Kubicki,W. F. Bleam Pdf