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    The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

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    Sheikha's Thesis_Final.pdf
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    Description:
    Sheikha's Thesis
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    Type
    Thesis
    Authors
    Lardhi, Sheikha F. cc
    Advisors
    Cavallo, Luigi cc
    Committee members
    Keyes, David E. cc
    Moshkov, Mikhail cc
    Program
    Computer Science
    KAUST Department
    Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
    Date
    2013-05
    Permanent link to this record
    http://hdl.handle.net/10754/293859
    
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    Abstract
    Surface chemistry is an emerging field that can give detailed insight about the elec- tronic properties and the interaction of complex material surfaces with their neigh- bors. This is for both solid-solid and solid-liquid interfaces. Among the latter class, the silica-water interface plays a major role in nature. Silica is among the most abundant materials on earth, as well in advanced technological applications such as catalysis and nanotechnology. This immediately indicates the relevance of a detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk liquid water confined between two β-cristobalite silica surfaces. The molecular dynamics were generated with the CP2K, an ab initio molecular dynamic simulation tool. The simulations are 25 picoseconds long, and the CP2K program was run on 64 cores on a supercomputer cluster. During the simulations the program integrates Newton’s equations of motion for the system and generates the trajectory for analysis. For analysis, we focused on the following properties that characterize the silica water interface. We calculated the density profile of the water layers from the silica surface, and we also calculated the radial distribution function (RDF) of the hydrogen bond at the silanols on the silica surface. The main focus of this thesis is to write the programs for calculating the atom density profile and the RDF from the generated MD trajectories. The atomic probability density profile shows that water is strongly adsorbed on the (001) cristobalite surface, while the RDF indicates differently ad- sorbed water molecules in the first adsorption layer. As final remark, the protocol and the tools developed in this thesis can be applied to the study of basically any crystal-water interface.
    Citation
    Lardhi, S. F. (2013). The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations. KAUST Research Repository. https://doi.org/10.25781/KAUST-03M8P
    DOI
    10.25781/KAUST-03M8P
    ae974a485f413a2113503eed53cd6c53
    10.25781/KAUST-03M8P
    Scopus Count
    Collections
    Theses; Computer Science Program; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

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