Mineral-water Interfacial Reactions

Mineral-water Interfacial Reactions PDF

Author: Donald L. Sparks

Publisher:

Published: 1998

Total Pages: 460

ISBN-13:

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Clearly explains how to more effectively decipher and predict contaminant fate in the environment by combining kinetic methods and molecular-scale spectroscopic and microscopic techniques to analyze mineral/water interfacial reactions in situ. The book begins with a broad overview, then continues with three sections written by internationally known expert. The first deals specifically with spectroscopic/microscopic techniques that can be used in combination with macroscopic approaches to glean mechanistic information on mineral/water reactions and processes. The second section emphasizes computer models that are used to elucidate surface mediated reaction mechanisms. The remainder of the volume is organized around reaction type, including sorption/desorption of inorganic species, sorption/desorption of organic species, precipitation/dissolution processes, heterogeneous electron transfer reactions, photochemically driven reactions, and microbially mediated reactions. Mineral-Water Interfacial Reactions will be a valuable resource for environmental scientists, geochemists, soil chemists, microbiologists, and marine engineers who need to be familiar with the most current and effective methods for testing and controlling the mobility, speciation, and bioavailability of contaminants in the environment.

Mineral-Water Interface Geochemistry

Mineral-Water Interface Geochemistry PDF

Author: Michael F. Hochella

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2018-12-17

Total Pages: 620

ISBN-13: 1501509136

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Volume 23 of Reviews in Mineralogy and accompanying MSA short course covers chemical reactions that take place at mineral-water interfaces. We believe that this book describes most of the important concepts and contributions that have driven mineral-water interface geochemistry to its present state. We begin in Chapter 1 with examples of the global importance of mineral-water interface reactions and a brief review of the contents of the entire book. Thereafter, we have divided the book into four sections, including atomistic approaches (Chapters 2- 3), adsorption (Chapters 4-8), precipitation and dissolution (Chapters 9-11), and oxidation-reduction reactions (Chapters 11-14).

Reactions at the Mineral-water Interface Affecting Lead Mobility in Soil and Sediments

Reactions at the Mineral-water Interface Affecting Lead Mobility in Soil and Sediments PDF

Author: Liyun Xie

Publisher:

Published: 2007

Total Pages: 158

ISBN-13: 9780549071136

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Phosphate addition to lead contaminated soil can be a cost-effective method for in situ remediation. This project focused on the effects of phosphate on lead reactions at the mineral-water interface. First, the pH dependence of the equilibrium solubility and dissolution rates of chloropyromorphite (CPY, Pb5(PO4)3Cl) were determined. Synthetic CPY was more soluble than predicted for pure CPY, which may be due to the low crystallinity of the synthetic material and the presence of a trace amount of lead hydroxide. A general rate law was developed that can predict the CPY dissolution rate as a function of pH and solution saturation. Second, lead and phosphate co-sorption on goethite-coated and uncoated quartz sand was investigated and interpreted with a surface complexation model. Lead immobilization on goethite-coated sand was enhanced by phosphate, and the enhancement was predicted by the combination of single sorbate surface complexation models. Although the model predicted that adsorption was the dominant uptake mechanism, uptake may be controlled by the relative rates of precipitation and adsorption reactions. Slow sorption was observed during co-sorption of lead and phosphate on goethite-coated sand from 1 day to 1 month; slow sorption indicates slow chemical reactions, including ternary surface complexation or surface precipitation. Finally, phosphate-induced lead immobilization was evaluated using the biogenic nanocrystalline apatite (Ca5(PO4)3OH (s)) in fish bone. Dissolved lead concentrations dropped significantly upon reaction with fish bones. The mechanism of lead immobilization (precipitation vs. adsorption) was affected by the ratio of the total lead concentration to the surface area of the solid phosphate phase.

Geochemical Rate Processes at Mineral-water Interfaces

Geochemical Rate Processes at Mineral-water Interfaces PDF

Author:

Publisher:

Published: 2013

Total Pages: 5

ISBN-13:

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The project emphasis at WSU is on the understanding of the principal influences on surface chemistry, morphology, and kinetics of reactions of minerals in aqueous solutions. This emphasis, in the last project period has guided our efforts to the study of morphological relaxation in response to solution perturbations as well as to develop a methodology for creating on-demand etch pits for the purposes of generating specific step orientations on calcite surfaces. In the response of any mineral-water interface to changes in environmental conditions, dissolution and mineralization rates undergo rapid changes because the reaction rates at step edges are governed directly by these conditions. Our previous investigations of mineral dissolution have revealed that the topographic relaxation time under near equilibrium conditions can be much longer than the characteristic times of experimental investigations. The investigations described below are directed towards evaluating the effects of sample history, miscut and pretreatment on the observed dissolution behavior of our target mineral-water interface systems. In addition, we have developed a simple method for generating on-demand etch pits for the purposes of studying kinetically unstable step orientations.

Kinetics of Water-Rock Interaction

Kinetics of Water-Rock Interaction PDF

Author: Susan Brantley

Publisher: Springer Science & Business Media

Published: 2007-12-29

Total Pages: 843

ISBN-13: 0387735631

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Geochemical kinetics as a topic is now of importance to a wide range of geochemists in academia, industry, and government, and all geochemists need a rudimentary knowledge of the field. This book summarizes the fundamentals of geochemical kinetics with examples drawn especially from mineral dissolution and precipitation. It also encompasses discussion of high temperature processes and global geochemical cycle modeling. Analysis of textures of rocks, sediments, and mineral surfaces are incorporated throughout and provide a sub-theme of the book.

Molecular Modeling of Geochemical Reactions

Molecular Modeling of Geochemical Reactions PDF

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.

Thermodynamics and Kinetics of Water-Rock Interaction

Thermodynamics and Kinetics of Water-Rock Interaction PDF

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

Exploring Reactivity in Aqueous Solutions and at Mineral-Water Interfaces Through the Lens of Rare Event Theory Atomic Scale Simulations

Exploring Reactivity in Aqueous Solutions and at Mineral-Water Interfaces Through the Lens of Rare Event Theory Atomic Scale Simulations PDF

Author: Nikhil Rampal

Publisher:

Published: 2023

Total Pages: 0

ISBN-13:

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Results show increasing barriers at higher concentrations, indicating hindered reaction dynamics with ions assuming locally favored molecular entities with no evidence of extended networks of ions (or DOLLOPs: Dynamically ordered liquid-like oxyanion polymers). This, in turn, controls the solution structure and alters the reaction kinetics in highly concentrated solutions, thereby frustrating nucleation. To explore the formation of these precursors in low-solubility minerals, this approach is expanded from a fundamental model of solution-phase precursor formation to the nucleation and formation of solid-phases using constant chemical potential MD simulations along with well-tempered metadynamics. Transitioning to heterogeneous nucleation, it becomes imperative to decipher the interfacial structure, dynamics, and thermodynamics of impurity incorporation on mineral-water surfaces to understand the underlying chemical reactions responsible for ion exchange, mechanism of adsorption, and mineral dissolution and growth.

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