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Monday, August 10, 2020 | History

2 edition of Molecular modeling of clays and mineral surfaces found in the catalog.

Molecular modeling of clays and mineral surfaces

Molecular modeling of clays and mineral surfaces

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  • 3 Currently reading

Published by Clay Minerals Society in Aurora, Colo .
Written in English

    Subjects:
  • Clay minerals -- Mathematical models.,
  • Surfaces -- Mathematical models.,
  • Molecules -- Models.

  • Edition Notes

    Includes bibliographical references.

    Statementby J.D. Kubicki ... [et al.] ; editor[s], J.D. Kubicki and W.F. Bleam.
    SeriesCMS workshop lectures ;, v. 12
    ContributionsKubicki, James David., Bleam, W. F.
    Classifications
    LC ClassificationsTA455.C55 M65 2003
    The Physical Object
    Pagination229 p. :
    Number of Pages229
    ID Numbers
    Open LibraryOL3437055M
    ISBN 101881208117
    LC Control Number2005282928
    OCLC/WorldCa54488897

      The structure of the double layer that forms in swelling clay mineral interlayers has been the object of much geochemical research, but only in recent years, aided especially by insights gained from studies of concentrated aqueous ionic solutions, has the powerful tandem mix of spectroscopy and molecular modeling been able to clarify matters. Clay chemistry is an applied subdiscipline of chemistry which studies the chemical structures, properties and reactions of or involving clays and clay is a multidisciplinary field, involving concepts and knowledge from inorganic and structural chemistry, physical chemistry, materials chemistry, analytical chemistry, organic chemistry, mineralogy, geology and others.

      Clays and Clay Minerals aims to present the latest advances in research and technology concerning clays and other fine-grained minerals, including but not limited to areas in agronomy, ceramics, colloid chemistry, crystallography, environmental science, foundry engineering, geochemistry, geology, medicinal chemistry, mineralogy, nanoscience, petroleum engineering, physical chemistry. Surface and Interface Chemistry of Clay Minerals, Volume 9, delivers a fundamental understanding of the surface and interface chemistry of clay minerals, thus serving as a valuable resource for researchers active in the fields of materials chemistry and sustainable minerals, with surfaces ranging from hydrophilic, to hydrophobic, are widely studied and used as adsorbents.

    Subsequent experiments to probe the multilayer model would involve molecular scale measurements of organic–organic interactions on mineral surfaces. Local environmental conditions that are varied in the experiments here would likely play a significant role, as long range interactions can extend for tens of nanometers from the mineral surface.   a complete model of the clay structure at the nanoscale. Therefore, molecular modeling is use-ful to complement classical analysis in studying possible structure variations in a given family, as a result of cation location, amount of interstitial wa-ter, etc. Moreover, molecular models can also help in understanding property/structure relations.


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Molecular modeling of clays and mineral surfaces Download PDF EPUB FB2

Limitations, such as these, should not discourage the use of molecular modeling techniques in geochemistry, soil science, catalysis or other disciplines interested in clay structure and chemistry.

Judicious choice of model systems and techniques allow a great deal of useful information to be extracted from a "computer experiment.". COVID Resources. Reliable information about the coronavirus (COVID) is available from the World Health Organization (current situation, international travel).Numerous and frequently-updated resource results are available from this ’s WebJunction has pulled together information and resources to assist library staff as they consider how to handle coronavirus.

PDF | Review of Molecular Modeling of Clays and Mineral Surfaces - Volume 19 Issue 4 - Eric Cockayne, J. Kubicki | Find, read and cite all the research you need on ResearchGate. Molecular Modeling. Molecular modeling could be a valuable technique to perform Molecular modeling of clays and mineral surfaces book investigation of the reaction mechanism at the electrode surfaces and also taking into consideration the influence of electrolyte on the overall performance.

From: Encyclopedia of Electrochemical Power Sources, Related terms: Molecular Dynamics. Given a molecular model of a clay mineral structure, an X-ray diffraction pattern can be calculated and directly compared with experimental diffraction patterns. Basal spacing for ordered and mixed-layer stacking sequences can be systematically determined, or the expansion of clay minerals with varying water content or other intercalate Cited by: 7.

Ions and molecules adsorbed on the clay mineral surface exert a major influence on the thickness of the adsorbed water layers and on the nature of this water. The nonliquid water may extend out from the clay mineral surfaces as much as 60– Å.

Hydroxyl ions are driven off by heating clay minerals to temperatures of °–° C. His research program focuses on the surface chemistry of clay minerals and related environmental particles. Most of his research of focused at the ‘molecular scale’ where he examines the molecular mechanisms of processes occurring at the mineral-water interface.

He has published over journal articles, book chapters and edited books. VolMolecular Modeling of Clays and Mineral Surfaces. Kubicki & W. Bleam, Editors. Chapter 1 - An Introduction to. Molecular ModelingJ.

Kubicki and W. Bleam. Introduction Types of Molecular Modeling. Molecular Orbital and Density Functional Theories Semi-empirical Calculations Molecular Mechanics.

Siloxane Surface Reactivity. The plane of oxygen ions bounding each side of a clay mineral layer (i.e., the basal plane of a tetrahedral sheet) is called a siloxane surface ().A reactive site associated with this surface is the hexagonal cavity formed by the bases of six corner-sharing Si tetrahedra (Fig.

1B).It has a diameter of ≈ nm and is bordered by six oxygen ions, with a. In this study, the adsorption of the broadly studied model protein BSA onto the hematite mineral surface was characterized as a function of pH, ionic strength, and.

molecular simulations of fluid interfaces with clays and other clay-related phases, as well as other inorganic materials characterized by complex, disordered, and often ill-determined structure and composition. Introduction Molecular modeling methods have been increasingly used in the past decade to simulate a wide range of materials and to.

Read Volume 65 Issue 6 of Clays and Clay Minerals. Fe species predicted by plotting the measured solution pH and Eh values calculated theoretically using Geochemist's &opdbl;An experimental study on transforming montmorillonite to glauconite: Implications for the process of glauconitization&cldbl; by Zhang et al., pp.

– Clay minerals are hydrous aluminium phyllosilicates, sometimes with variable amounts of iron, magnesium, alkali metals, alkaline earths, and other cations found on or near some planetary surfaces.

Clay minerals form in the presence of water and have been important to life, and many theories of abiogenesis involve them. They are important constituents of soils, and have been useful to humans. This chapter is focused on reviewing molecular dynamics and Monte Carlo simulations of greenhouse gases’ interactions with swelling clay minerals.

This chapter unfolds with the results of simulations on stepwise expansion of interlayer in hydrated montmorillonite.

Clay minerals have interlayer surfaces and edge surfaces, the former being the most important, especially in the case of swelling clays or smectites. A molecular dynamics model for clays and the oxide minerals is desirable for studying the kinetics and thermodynamics of adsorption processes.

To this end, a valence force field for aluminous, dioctahedral clay minerals was developed. Novel aspects of this development include the bending potential for octahedral O−Al−O angles, which uses a quartic polynomial to create a double.

Toward Modeling Clay Mineral Nanoparticles: The Edge Surfaces of Pyrophyllite and Their Interaction with Water. The Journal of Physical Chemistry C(47),   where \(a_{m}\) is the molecular cross-sectional area of the N 2 molecules equals to nm² at 77 K (Figure ).The surface of pyrophyllite per simulation box, A (BET), is equal to nm 2, which for our system gives a specific surface area of m 2 /g of clay (our system contains 7 layers and a pore width ~ nm).

At low relative pressure, nitrogen forms one layer on clay surface. formed on hydrated clay mineral surfaces, particularly those in the interlayer region of swelling layer type clay minerals. One emerging trend is that the coordination of interlayer cations with water molecules and clay mineral surface oxygens is governed largely by cation size and charge, similarly to a.

molecular simulations studies offer a glimpse into possible models for the complex molecular behaviour of clay mineral systems.

MD simulations, in particular, can capture the dynamical structure associated with cations and water molecules in the interlayer space and structural details of the clay min.

change in the angle between the water dipole and the clay mineral surface normal vector (Figure 3). Such a result can be interpreted as an increased orientation to the counterions and a decreased influence of hydrogen bonding to the clay mineral surface.

It turns out that the water molecules close to one clay.Monte Carlo (MC) simulations of molecular structure in the interlayers of Na-saturated clay minerals were performed to address several important simulation methodological issues.

Investigation was focused on monolayer hydrates of the clay minerals because these systems provide a severe test of the quality and sensitivity of MC interlayer.A surface complex reaction model for the pH-dependence of corundum and kaolinite dissolution rates.

Geochimica et Cosmochimica Acta, 52 (11), – Casey, W. H.