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  • 1
    Signatur: 9/M 02.0230
    In: Geological Society special publication
    Materialart: Monographie ausleihbar
    Seiten: 473 S.
    ISBN: 1862390878
    Serie: Geological Society special publication 188
    Klassifikation:
    A. 3.7.
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Monographie ausleihbar
    Monographie ausleihbar
    London : Geological Society
    Signatur: 8/M 07.0163
    Materialart: Monographie ausleihbar
    Seiten: IX, 284, [8] S. , Ill., graph. Darst. Kt.
    ISBN: 1862391386
    Serie: Earth in view series
    Klassifikation:
    Seismologie
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Signatur: 9/M 07.0051
    In: Geological Society special publication
    Materialart: Monographie ausleihbar
    Seiten: VI, 289 S. , zahlr. Ill., graph. Darst., Kt. , 1 CD-ROM
    ISBN: 1862391289
    Serie: Geological Society special publication 207
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Monographie ausleihbar
    Monographie ausleihbar
    New York : Wiley
    Signatur: 19/M 07.0272
    Materialart: Monographie ausleihbar
    Seiten: xvi, 383 S.
    ISBN: 0471360929
    Klassifikation:
    Mathematik
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Monographie ausleihbar
    Monographie ausleihbar
    Washington, D.C. : Mineralogical Soc. of America
    Dazugehörige Bände
    Signatur: 11/M 01.0313
    In: Reviews in mineralogy & geochemistry
    Beschreibung / Inhaltsverzeichnis: 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. Dr. William C. Luth has had a long and distinguished career in research, education and in the government. He was a leader in experimental petrology and in training graduate students at Stanford University. His efforts at Sandia National Laboratory and at the Department of Energy's headquarters resulted in the initiation and long-term support of many of the cutting edge research projects whose results form the foundations of these short courses. Bill's broad interest in understanding fundamental geochemical processes and their applications to national problems is a continuous thread through both his university and government career. He retired in 1996, but his efforts to foster excellent basic research, and to promote the development of advanced analytical capabilities gave a unique focus to the basic research portfolio in Geosciences at the Department of Energy. He has been, and continues to be, a friend and mentor to many of us. It is appropriate to celebrate his career in education and government service with this series of courses in cutting-edge geochemistry that have particular focus on Department of Energy-related science, at a time when he can still enjoy the recognition of his contributions. Molecular modeling methods have become important tools in many areas of geochemical and mineralogical research. Theoretical methods describing atomistic and molecular-based processes are now commonplace in the geosciences literature and have helped in the interpretation of numerous experimental, spectroscopic, and field observations. Dramatic increases in computer power-involving personal computers, workstations, and massively parallel supercomputers-have helped to increase our knowledge of the fundamental processes in geochemistry and mineralogy. All researchers can now have access to the basic computer hardware and molecular modeling codes needed to evaluate these processes. The purpose of this volume of Reviews in Mineralogy and Geochemistry is to provide the student and professional with a general introduction to molecular modeling methods and a review of various applications of the theory to problems in the geosciences. Molecular mechanics methods that are reviewed include energy minimization, lattice dynamics, Monte Carlo methods, and molecular dynamics. Important concepts of quantum mechanics and electronic structure calculations, including both molecular orbital and density functional theories, are also presented. Applications cover a broad range of mineralogy and geochemistry topics-from atmospheric reactions to fluid-rock interactions to properties of mantle and core phases. Emphasis is placed on the comparison of molecular simulations with experimental data and the synergy that can be generated by using both approaches in tandem. 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.
    Materialart: Monographie ausleihbar
    Seiten: xii, 531 S.
    ISBN: 0-939950-54-5 , 978-0-939950-54-6
    ISSN: 1529-6466
    Serie: Reviews in mineralogy & geochemistry 42
    Klassifikation:
    Mineralogie
    Sprache: Englisch
    Anmerkung: Chapter 1. Molecular Modeling in Mineralogy and Geochemistry by Randall T. Cygan, p. 1 - 36 Chapter 2. Simulating the Crystal Structures and Properties of Ionic Materials From Interatomic Potentials by Julian D. Gale, p. 37 - 62 Chapter 3. Application of Lattice Dynamics and Molecular Dynamics Techniques to Minerals and Their Surfaces by Steve C. Parker, Nora H. de Leeuw, Ekatarina Bourova, and David J. Cooke, p. 63 - 82 Chapter 4. Molecular Simulations of Liquid and Supercritical Water: Thermodynamics, Structure, and Hydrogen Bonding by Andrey G. Kalinichev, p. 83 - 130 Chapter 5. Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces by Stephen H. Garofalini, p. 131 - 168 Chapter 6. Molecular Models of Surface Relaxation, Hydroxylation, and Surface Charging at Oxide-Water Interfaces by James R. Rustad, p. 169 - 198 Chapter 7. Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment by Kevin M. Rosso, p. 199 - 272 Chapter 8. Quantum Chemistry and Classical Simulations of Metal Complexes in Aqueous Solutions by David M. Sherman, p. 273 - 318 Chapter 9. First Principles Theory of Mantle and Core Phases by Lars Stixrude, p. 319 - 344 Chapter 10. A Computational Quantum Chemical Study of the Bonded Interactions in Earth Materials and Structurally and Chemically Related Molecules by G. V. Gibbs, Monte B. Boisen, Jr., Lesa L. Beverly, and Kevin M. Rosso, p. 345 - 382 Chapter 11. Modeling the Kinetics and Mechanisms of Petroleum and Natural Gas Generation: A First Principles Approach by Yitian Xiao, p. 383 - 436 Chapter 12. Calculating the NMR Properties of Minerals, Glasses, and Aqueous Species by John D. Tossell, p. 437 - 458 Chapter 13. Interpretation of Vibrational Spectra Using Molecular Orbital Theory Calculations by James D. Kubicki, p. 459 - 484 Chapter 14. Molecular Orbital Modeling and Transition State Theory in Geochemistry by Mihali A. Felipe, Yitian Xiao, and James D. Kubicki, p. 485 - 531
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Signatur: 11/M 01.0114
    In: Reviews in mineralogy & geochemistry
    Beschreibung / Inhaltsverzeichnis: The review chapters in this volume were the basis for a short course on sulfate minerals sponsored by the Mineralogical Society of America (MSA) November 11-12, 2000 in Tahoe City, California, prior to the Annual Meeting of MSA, the Geological Society of America, and other associated societies in nearby Reno, Nevada. The conveners of the course (and editors of this volume of Reviews in Mineralogy and Geochemistry), Alpers, John Jambor, and Kirk Nordstrom, also organized related topical sessions at the GSA meeting on sulfate minerals in both hydrothermal and low-temperature environments. Sulfate is an abundant and ubiquitous component of Earth's lithosphere and hydrosphere. Sulfate minerals represent an important component of our mineral economy, the pollution problems in our air and water, the technology for alleviating pollution, and the natural processes that affect the land we utilize. Vast quantities of gypsum are consumed in the manufacture of wallboard, and calcium sulfates are also used in sculpture in the forms of alabaster (gypsum) and papier-mache (bassanite). For centuries, AI-sulfate minerals, or "alums," have been used in the tanning and dyeing industries, and these sulfate minerals have also been a minor source of aluminum metal. Barite is used extensively in the petroleum industry as a weighting agent during drilling, and celestine (also known as "celestite") is a primary source of strontium for the ceramics, metallurgical, glass, and television face-plate industries. Jarosite is a major waste product of the hydrometallurgical processing of zinc ores and is used in agriculture to reduce alkalinity in soils. At many mining sites, the extraction and processing of coal or metal-sulfide ores (largely for gold, silver, copper, lead, and zinc) produce waste materials that generate acid-sulfate waters rich in heavy metals, commonly leading to contamination of water and sediment. Concentrated waters associated with mine wastes may precipitate a variety of metal-sulfate minerals upon evaporation, oxidation, or neutralization. Some of these sulfate minerals are soluble and store metals and acidity only temporarily, whereas others are insoluble and improve water quality by removing metals from the water column. There is considerable scientific interest in the mineralogy and geochemistry of sulfate minerals in both high-temperature (igneous and hydrothermal) and low-temperature (weathering and evaporite) environments. The physical scale of processes affected by aqueous sulfate and associated minerals spans from submicroscopic reactions at mineral-water interfaces to global issues of oceanic cycling and mass balance, and even to extraterrestrial applications in the exploration of other planets and their satellites. In mineral exploration, minerals of the alunite-jarosite supergroup are recognized as key components of the advanced argillic (acid-sulfate) hydrothermal alteration assemblage, and supergene sulfate minerals can be useful guides to primary sulfide deposits. The role of soluble sulfate minerals formed from acid mine drainage (and its natural equivalent, acid rock drainage) in the storage and release of potentially toxic metals associated with wet-dry climatic cycles (on annual or other time scales) is increasingly appreciated in environmental studies of mineral deposits and of waste materials from mining and mineral processing. This volume compiles and synthesizes current information on sulfate minerals from a variety of perspectives, including crystallography, geochemical properties, geological environments of formation, thermodynamic stability relations, kinetics of formation and dissolution, and environmental aspects. The first two chapters cover crystallography (Chapter 1) and spectroscopy (Chapter 2). Environments with alkali and alkaline earth sulfates are described in the next three chapters, on evaporites (Chapter 3), barite-celestine deposits (Chapter 4), and the kinetics of precipitation and dissolution of gypsum, barite, and celestine (Chapter 5). Acidic environments are the theme for the next four chapters, which cover soluble metal salts from sulfide oxidation (Chapter 6), iron and aluminum hydroxysulfates (Chapter 7), jarosites in hydrometallugy (Chapter 8), and alunite-jarosite crystallography, thermodynamics, and geochronology (Chapter 9). The next two chapters discuss thermodynamic modeling of sulfate systems from the perspectives of predicting sulfate-mineral solubilities in waters covering a wide range in composition and concentration (Chapter 10) and predicting interactions between sulfate solid solutions and aqueous solutions (Chapter 11). The concluding chapter on stable-isotope systematics (Chapter 12) discusses the utility of sulfate minerals in understanding the geological and geochemical processes in both high- and low-temperature environments, and in unraveling the past evolution of natural systems through paleoclimate studies.
    Materialart: Monographie ausleihbar
    Seiten: xiii, 608 S.
    ISBN: 0-939950-52-9 , 978-0-939950-52-2
    ISSN: 1529-6466
    Serie: Reviews in mineralogy & geochemistry 40
    Klassifikation:
    Mineralogie
    Anmerkung: Chapter 1. The Crystal chemistry of Sulfate Minerals by Frank C. Hawthorne, Servey V. Krivovichev, and Peter C. Burns, p. 1 - 112 Chapter 2. X-ray and Vibrational Spectroscopy of Sulfate in Earth Materials by Satish C. B. Myneni, p. 113 - 172 Chapter 3. Sulfate Minerals in Evaporite Deposits by Ronald J. Spencer, p. 173 - 192 Chapter 4. Barite-Celestine Geochemistry and Environments of Formation by Jeffrey S. Hanor, p. 193 - 276 Chapter 5. Precipitation and Dissolution of Alkaline Earth Sulfates: Kinetics and Surface Energy by A. Hina and G. H. Nancollas, p. 277 - 302 Chapter 6. Metal-sulfate Salts from Sulfide Mineral Oxidation by John L. Jambor, D. Kirk Nordstrom, and Charles N. Alpers, p. 303 - 350 Chapter 7. Iron and Aluminum Hydroxysulfates from Acid Sulfate Waters by J. M. Bigham and D. Kirk Nordstrom, p. 351 - 404 Chapter 8. Jarosites and Their Application in Hydrometallurgy by John E. Dutrizac and John L. Jambor, p. 405 - 452 Chapter 9. Alunite-Jarosite Crystallography, Thermodynamics, and Geochemistry by R. E. Stoffregen, C. N.. Alpers, and John L. Jambor, p. 453 - 480 Chapter 10. Solid-Solution Solubilities and Thermodynamics: Sulfates, Carbonates and Halides by Pierre Glynn, p. 481 - 512 Chapter 11. Predicting Sulfate-Mineral Solubility in Concentrated Waters by Carol Ptacek and David Blowes, p. 513 - 540 Chapter 12. Stable Isotope Systematics of Sulfate Minerals by Robert R. Seal, II, Charles N. Alpers, and Robert O. Rye, p. 541 - 602
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Monographie ausleihbar
    Monographie ausleihbar
    Berlin [u.a.] : Springer
    Signatur: M 05.0542
    Materialart: Monographie ausleihbar
    Seiten: xvii, 287 S. , Ill., graph. Darst.
    ISBN: 3540436650
    Serie: Geowissenschaften + Umwelt
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    Monographie ausleihbar
    Monographie ausleihbar
    Heidelberg [u.a.] : Spektrum, Akad. Verl.
    Signatur: 18/M 16.90222
    Materialart: Monographie ausleihbar
    Seiten: X, 422 S , Ill., graph. Darst., Kt , 24 cm
    ISBN: 3827413737 (Gb.)
    Serie: Spektrum-Lehrbuch
    Sprache: Deutsch
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 9
    Signatur: ILP/M 06.0348
    In: Publication of the International Lithosphere Programme
    In: Tectonophysics
    Materialart: Monographie ausleihbar
    Seiten: vi, S. 207-360 : graph. Darst.
    Serie: [Publication of the International Lithosphere Programme] 338,3-4 : special issue
    Sprache: Englisch
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Signatur: ILP/M 06.0351
    In: Publication of the International Lithosphere Programme
    In: Tectonophysics
    Materialart: Monographie ausleihbar
    Seiten: 265 S. : Ill., graph. Darst.
    Serie: [Publication of the International Lithosphere Programme] 358,1-4 : special issue
    Sprache: Englisch
    Standort: Lesesaal
    Zweigbibliothek: GFZ Bibliothek
    Standort Signatur Erwartet Verfügbarkeit
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