Molecular Simulation of Earth Systems
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Home > Mathematics and Science books > Chemistry > Molecular Simulation of Earth Systems: From the Atmosphere to the Mantle.
Molecular Simulation of Earth Systems: From the Atmosphere to the Mantle.

Molecular Simulation of Earth Systems: From the Atmosphere to the Mantle.


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About the Book

Molecular simulation is a useful tool to examine microscopic structure and properties of chemical systems under conditions, or with a level of detail, difficult to obtain in the laboratory setting. This work focuses on three systems: hydrated liquid silica, supercritical carbon dioxide, and atmospheric aerosols. The properties of silica-rich melts, which are important in chemical and mineral processes within the Earth's mantle, are dependent on small volatile molecules dissolved in the liquid. Using multiple simulation techniques, hydrous silica melts are studied at several state points and over a range of compositions. The resulting analysis focuses on volume, structural, and speciation changes. Particular attention is given to the dissociation and speciation of water molecules under changing pressure, temperature, and concentration conditions. Using Gibbs ensemble Monte Carlo, the effects of external pressure and of entrainers on the solubility of low-volatility solutes in supercritical carbon dioxide was examined. Simulations demonstrate the important role of the changes in solute chemical potential under applied pressure on solubility. When specific interactions are possible between entrainers and solutes (e.g., hydrogen bonding), solubility may be greatly enhanced. Homogeneous nucleation of sulfuric acid and water clusters is an important process for new particle formation of atmospheric aerosols. These two components alone, though, are not sufficient to explain the experimental particle formation rates. Using molecular dynamics, the role of nitrogen-containing molecules in small clusters of water and sulfuric acid was examined. Deprotonation of the acid depends on both acid concentration and the identity of the base. The presence of two sulfuric acid molecules always leads to the formation of a double ion within the cluster, while this is not always true when only a single acid molecule is present.


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Product Details
  • ISBN-13: 9781243633668
  • Publisher: Proquest, Umi Dissertation Publishing
  • Publisher Imprint: Proquest, Umi Dissertation Publishing
  • Height: 254 mm
  • Sub Title: From the Atmosphere to the Mantle.
  • Width: 203 mm
  • ISBN-10: 1243633662
  • Publisher Date: 01 Sep 2011
  • Binding: Paperback
  • Spine Width: 10 mm
  • Weight: 327 gr


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Molecular Simulation of Earth Systems: From the Atmosphere to the Mantle.
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Molecular Simulation of Earth Systems: From the Atmosphere to the Mantle.
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