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Adsorption energetics of potassium sulfate dye inclusion crystals

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Publication Date
Volume
647
Identifiers
DOI: 10.1016/s0022-2860(02)00511-2
Keywords
  • Potassium Sulfate
  • Crystal Growth
  • Mixed Crystals
  • Adsorption
  • Molecular Modeling

Abstract

Abstract Potassium sulfate crystals orient and overgrow 2-aminobenzenesulfonate, among many other sulfonated aromatic compounds, on particular facets during growth from solution. Energies associated with adsorption were calculated using the program marvin in order to assess the mechanisms of the face-specific recognition phenomena. Comparisons between computations for fixed and relaxed surfaces are presented for those faces in a common zone parallel to [001]. The energy required to remove ions from the surface to accommodate the docking molecule is calculated and it shows that this energy is a significant contribution to the overall docking energy.

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