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Clathrate-like structure of water around some nonelectrolytes in dilute solution as revealed by computer simulation and X-ray diffraction studies

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Abstract

An X-ray diffraction measurement has been carried out for a 3.9 mol% aqueous solution of TBA (tertiary butylalcohol) with an energy-dispersive diffractometer. Constant temperature molecular dynamics calculation has also been made for an aqueous solution model simulating the above-mentioned mixture. Both results suggest the formation of a fairly stable clathrate-like structure of water around TBA molecules.

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Tanaka, H., Nakanishi, K. & Nishikawa, K. Clathrate-like structure of water around some nonelectrolytes in dilute solution as revealed by computer simulation and X-ray diffraction studies. Journal of Inclusion Phenomena 2, 119–126 (1984). https://doi.org/10.1007/BF00663247

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Keywords

  • Aqueous Solution
  • Organic Chemistry
  • Molecular Dynamic
  • Computer Simulation
  • Constant Temperature