Molecular Modeling of Geochemical Reactions

Molecular Modeling of Geochemical Reactions

Author: James D. Kubicki

Publisher: John Wiley & Sons

Published: 2016-07-12

Total Pages: 436

ISBN-13: 1118845080

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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.


Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki

Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-12 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Molecular Modeling of Geochemical Reactions

Author: James D. Kubicki

Publisher: Wiley

Published: 2016-06-20

Total Pages: 440

ISBN-13: 9781118845172

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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.


Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki

Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by Wiley. This book was released on 2016-06-20 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Geochemical and Biogeochemical Reaction Modeling

Geochemical and Biogeochemical Reaction Modeling

Author: Craig M. Bethke

Publisher: Cambridge University Press

Published: 2010-12-09

Total Pages: 564

ISBN-13: 1139468324

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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.


Book Synopsis Geochemical and Biogeochemical Reaction Modeling by : Craig M. Bethke

Download or read book Geochemical and Biogeochemical Reaction Modeling written by Craig M. Bethke and published by Cambridge University Press. This book was released on 2010-12-09 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Modeling Theory

Molecular Modeling Theory

Author: Randall T. Cygan

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2018-12-17

Total Pages: 544

ISBN-13: 1501508725

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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.


Book Synopsis Molecular Modeling Theory by : Randall T. Cygan

Download or read book Molecular Modeling Theory written by Randall T. Cygan and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Geochemical Reaction Modeling

Geochemical Reaction Modeling

Author: Craig M. Bethke

Publisher: Oxford University Press

Published: 1996-05-09

Total Pages: 417

ISBN-13: 0198025505

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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.


Book Synopsis Geochemical Reaction Modeling by : Craig M. Bethke

Download or read book Geochemical Reaction Modeling written by Craig M. Bethke and published by Oxford University Press. This book was released on 1996-05-09 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Modeling of Geochemical Reactions

Molecular Modeling of Geochemical Reactions

Author: James D. Kubicki

Publisher: John Wiley & Sons

Published: 2016-07-22

Total Pages: 440

ISBN-13: 111884520X

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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.


Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki

Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Geochemical and Biogeochemical Reaction Modeling

Geochemical and Biogeochemical Reaction Modeling

Author: Craig M. Bethke

Publisher: Cambridge University Press

Published: 2022-01-06

Total Pages: 526

ISBN-13: 1108848370

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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.


Book Synopsis Geochemical and Biogeochemical Reaction Modeling by : Craig M. Bethke

Download or read book Geochemical and Biogeochemical Reaction Modeling written by Craig M. Bethke and published by Cambridge University Press. This book was released on 2022-01-06 with total page 526 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Environmental Applications of Geochemical Modeling

Environmental Applications of Geochemical Modeling

Author: Chen Zhu

Publisher: Cambridge University Press

Published: 2002-05-13

Total Pages: 302

ISBN-13: 9780521005777

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


Book Synopsis Environmental Applications of Geochemical Modeling by : Chen Zhu

Download or read book Environmental Applications of Geochemical Modeling written by Chen Zhu and published by Cambridge University Press. This book was released on 2002-05-13 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: An application of geochemical modeling to environmental problems, illustrated with case studies of real-world environmental investigations.

Pore Scale Geochemical Processes

Pore Scale Geochemical Processes

Author: Carl Steefel

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2015-09-25

Total Pages: 496

ISBN-13: 1501502077

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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.


Book Synopsis Pore Scale Geochemical Processes by : Carl Steefel

Download or read book Pore Scale Geochemical Processes written by Carl Steefel and published by Walter de Gruyter GmbH & Co KG. This book was released on 2015-09-25 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Thermodynamics and Kinetics of Water-Rock Interaction

Thermodynamics and Kinetics of Water-Rock Interaction

Author: Eric H. Oelkers

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2018-12-17

Total Pages: 588

ISBN-13: 1501508466

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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


Book Synopsis Thermodynamics and Kinetics of Water-Rock Interaction by : Eric H. Oelkers

Download or read book Thermodynamics and Kinetics of Water-Rock Interaction written by Eric H. Oelkers and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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