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: 1118845161

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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.


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.


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.


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.


Geochemical Rate Models

Geochemical Rate Models

Author: J. Donald Rimstidt

Publisher: Cambridge University Press

Published: 2013-11-07

Total Pages: 243

ISBN-13: 1107655722

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This well-organised, comprehensive reference and textbook describes rate models developed from fundamental kinetic theory and presents models using consistent terminology and notation. Major topics include rate equations, reactor theory, transition state theory, surface reactivity, advective and diffusive transport, aggregation kinetics, nucleation kinetics and solid-solid transformation rates. The theoretical basis and mathematical derivation of each model is presented in detail and illustrated with worked examples from real-world applications to geochemical problems. The book is also supported by online resources: self-study problems put students' new learning into practice, and spreadsheets provide the full data used in figures and examples, enabling students to manipulate the data for themselves. This is an ideal overview for graduate students, providing a solid understanding of geochemical kinetics. It will also provide researchers and professional geochemists with a valuable reference for solving scientific and engineering problems.


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.


Reactive Transport in Porous Media

Reactive Transport in Porous Media

Author: Peter C. Lichtner

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2018-12-17

Total Pages: 452

ISBN-13: 1501509799

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Volume 34 of Reviews in Mineralogy focuses on methods to describe the extent and consequences of reactive flow and transport in natural subsurface systems. Since the field of reactive transport within the Earth Sciences is a highly multidisciplinary area of research, including geochemistry, geology, physics, chemistry, hydrology, and engineering, this book is an attempt to some extent bridge the gap between these different disciplines. This volume contains the contributions presented at a short course held in Golden, Colorado, October 25-27, 1996 in conjunction with the Mineralogical Society of America's (MSA) Annual Meeting with the Geological Society of America in Denver, Colorado.


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.