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Publication Detail
Relationship between Solution Structure and Phase Behavior: A Neutron Scattering Study of Concentrated Aqueous Hexamethylenetetramine Solutions
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Burton RC, Ferrari ES, Davey RJ, Finney JL, Bowron DT
  • Publisher:
    AMER CHEMICAL SOC
  • Publication date:
    30/04/2009
  • Pagination:
    5967, 5977
  • Journal:
    J PHYS CHEM B
  • Volume:
    113
  • Issue:
    17
  • Print ISSN:
    1520-6106
  • Language:
    EN
  • Keywords:
    TERTIARY BUTANOL, CRYSTAL NUCLEATION, CLATHRATE HYDRATE, WATER-STRUCTURE, PERTURBATIONS, DIFFRACTION, HEXAHYDRATE, POTENTIALS, TETRAMINE, CHEMISTRY
  • Addresses:
    Davey, RJ
    Univ Manchester
    Mol Mat Ctr
    Sch Chem Engn & Analyt Sci
    Manchester
    M60 1QD
    Lancs
    England
Abstract
The water-hexamethylenetetramine system displays, features of significant interest in the context of phase equilibria in molecular materials. First, it is possible to crystallize two solid phases depending oil temperature, both hexahydrate and anhydrous forms. Second, saturated aqueous solutions in equilibrium with these forms exhibit a negative dependence of solubility (retrograde) oil temperature. In this contribution, neutron scattering experiments (with isotopic substitution) of concentrated aqueous hexamethylenetetramine solutions combined with empirical potential structure refinement (EPSR) were used to investigate the time-averaged atomistic details of this system. Through the derivation of radial distribution functions. quantitative details emerge of the solution coordination, its relationship to the nature of the solid phases, and of the underlying cause of the solubility behavior of this molecule.
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