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

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

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    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

    ureas
    Urea
    Molecular dynamics
    molecular dynamics
    Crystalline materials
    crystal surfaces
    Crystals
    solutes
    Adsorption
    Molecules
    adsorption
    Water
    water
    molecules
    Entropy
    entropy
    Computer simulation
    crystals
    simulation

    Cite this

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    title = "Interfaces between a saturated aqueous urea solution and crystalline urea: A molecular dynamics study",
    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.",
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    Interfaces between a saturated aqueous urea solution and crystalline urea : A molecular dynamics study. / Boek, E. S.; Briels, W. J.; Feil, D.

    In: Journal of Physial Chemistry, Vol. 98, No. 6, 01.01.1994, p. 1674-1681.

    Research output: Contribution to journalArticleAcademicpeer-review

    TY - JOUR

    T1 - Interfaces between a saturated aqueous urea solution and crystalline urea

    T2 - A molecular dynamics study

    AU - Boek, E. S.

    AU - Briels, W. J.

    AU - Feil, D.

    PY - 1994/1/1

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    AB - 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.

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