Interfaces between a saturated aqueous urea solution and crystalline urea: A molecular dynamics study

E. S. Boek*, W. J. Briels, D. Feil

*Corresponding author for this work

    Research output: Contribution to journalArticleAcademicpeer-review

    31 Citations (Scopus)
    41 Downloads (Pure)

    Abstract

    Interfaces between a saturated urea solution and crystalline urea surfaces have been studied by means of molecular dynamics simulations. Mean densities of solute urea and water at both (001) and (110) interfaces show an enhanced adsorption probability for solute urea compared to water. Orientation distributions and positions in the horizontal plane have been calculated for urea molecules in the first adsorption layer. These indicate a "preorganization" for growth of a new crystal layer at the (001) interface. The adsorbed urea molecules at the (110) interface, on the other hand, are much more randomly distributed and oriented than at the (001) interface and even show a slight preference for wrong positions above the crystal surface. This indicates an increased interfacial entropy which may stabilize the (110) crystal surface.

    Original languageEnglish
    Pages (from-to)1674-1681
    Number of pages8
    JournalJournal of Physial Chemistry
    Volume98
    Issue number6
    DOIs
    Publication statusPublished - 1 Jan 1994

    Fingerprint Dive into the research topics of 'Interfaces between a saturated aqueous urea solution and crystalline urea: A molecular dynamics study'. Together they form a unique fingerprint.

    Cite this