Molecular Modeling of Geochemical Reactions

Molecular Modeling of Geochemical Reactions
Author: James D. Kubicki
Publisher: John Wiley & Sons
Total Pages: 436
Release: 2016-07-12
Genre: Science
ISBN: 1118845080

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
Total Pages: 440
Release: 2016-07-22
Genre: Science
ISBN: 111884520X

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
Total Pages: 440
Release: 2016-06-20
Genre: Science
ISBN: 9781118845172

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 Reaction Modeling

Geochemical Reaction Modeling
Author: Craig Bethke
Publisher: Oxford University Press, USA
Total Pages: 416
Release: 1996
Genre: Science
ISBN: 0195094751

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.

Geochemical and Biogeochemical Reaction Modeling

Geochemical and Biogeochemical Reaction Modeling
Author: Craig M. Bethke
Publisher: Cambridge University Press
Total Pages: 564
Release: 2010-12-09
Genre: Science
ISBN: 1139468324

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
Total Pages: 243
Release: 2013-11-07
Genre: Science
ISBN: 1107655722

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
Total Pages: 544
Release: 2018-12-17
Genre: Science
ISBN: 1501508725

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.

Environmental Applications of Geochemical Modeling

Environmental Applications of Geochemical Modeling
Author: Chen Zhu
Publisher: Cambridge University Press
Total Pages: 302
Release: 2002-05-13
Genre: Science
ISBN: 9780521005777

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

Reactive Transport Modeling

Reactive Transport Modeling
Author: Yitian Xiao
Publisher: John Wiley & Sons
Total Pages: 689
Release: 2018-03-14
Genre: Science
ISBN: 1119060028

Teaches the application of Reactive Transport Modeling (RTM) for subsurface systems in order to expedite the understanding of the behavior of complex geological systems This book lays out the basic principles and approaches of Reactive Transport Modeling (RTM) for surface and subsurface environments, presenting specific workflows and applications. The techniques discussed are being increasingly commonly used in a wide range of research fields, and the information provided covers fundamental theory, practical issues in running reactive transport models, and how to apply techniques in specific areas. The need for RTM in engineered facilities, such as nuclear waste repositories or CO2 storage sites, is ever increasing, because the prediction of the future evolution of these systems has become a legal obligation. With increasing recognition of the power of these approaches, and their widening adoption, comes responsibility to ensure appropriate application of available tools. This book aims to provide the requisite understanding of key aspects of RTM, and in doing so help identify and thus avoid potential pitfalls. Reactive Transport Modeling covers: the application of RTM for CO2 sequestration and geothermal energy development; reservoir quality prediction; modeling diagenesis; modeling geochemical processes in oil & gas production; modeling gas hydrate production; reactive transport in fractured and porous media; reactive transport studies for nuclear waste disposal; reactive flow modeling in hydrothermal systems; and modeling biogeochemical processes. Key features include: A comprehensive reference for scientists and practitioners entering the area of reactive transport modeling (RTM) Presented by internationally known experts in the field Covers fundamental theory, practical issues in running reactive transport models, and hands-on examples for applying techniques in specific areas Teaches readers to appreciate the power of RTM and to stimulate usage and application Reactive Transport Modeling is written for graduate students and researchers in academia, government laboratories, and industry who are interested in applying reactive transport modeling to the topic of their research. The book will also appeal to geochemists, hydrogeologists, geophysicists, earth scientists, environmental engineers, and environmental chemists.

Prebiotic Chemistry

Prebiotic Chemistry
Author: Peter Walde
Publisher: Springer Science & Business Media
Total Pages: 248
Release: 2005-10-13
Genre: Science
ISBN: 9783540277590