Student Work

A Density Functional Study of the Hydrophobicity of Silicalite

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Factors that influence water adsorption in silicalite were studied. It was found that the energy of adsorption becomes less stable as water molecules are loaded in the silicalite structure. A structure with one water molecule was found to have an energy of -14.42KJ/mol while one with three molecules was -8.6 KJ/mol. It was also demonstrated that water prefers to diffuse through the larger 10 ring channels as opposed to the small 4 ring channels.

  • This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.
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Identifier
  • E-project-042810-121917
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Year
  • 2010
Date created
  • 2010-04-28
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Last modified
  • 2020-11-20

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