142 research outputs found

    Vapor-liquid equilibria of model alkanes

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    Stabilization of tilt order by chain flexibility in Langmuir monolayers

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    Langmuir monolayers are modeled as systems of short chains, which are confined to a planar surface at one end, but free to move within the plane. The phase behavior is calculated in a mean field approximation, which combines the self consistent field method with elements of classical density functional theory. It is shown that phases with tilt order are unstable in systems of stiff chains, but can be stabilized by chain conformational entropy in systems of sufficiently flexible chains. The chain entropy is also responsible for the appearance of an additional untilted phase, the liquid expanded phase. The region of stability of the different phases is discussed, and their microscopic structure is analyzed in some detail.Comment: to appear in Phys. Rev.

    Phase Behaviour of Amphiphilic Monolayers: Theory and Simulation

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    Coarse grained models of monolayers of amphiphiles (Langmuir monolayers) have been studied theoretically and by computer simulations. We discuss some of the insights obtained with this approach, and present new simulation results which show that idealised models can successfully reproduce essential aspects of the generic phase behaviour of Langmuir monolayers.Comment: To appear in J. Phys.: Cond. Matte

    The swelling of clays: molecular simulations of the hydration of montmorillonite

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    Polyhedral vesicles

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    Polyhedral vesicles with a large bending modulus of the membrane such as the gel phase lipid membrane were studied using a Brownian dynamics simulation. The vesicles exhibit various polyhedral morphologies such as tetrahedron and cube shapes. We clarified two types of line defects on the edges of the polyhedrons: cracks of both monolayers at the spontaneous curvature of monolayer C0<0C_{\text {0}}<0, and a crack of the inner monolayer at C0≥0C_{\text {0}}\ge0. Around the latter defect, the inner monolayer curves positively. Our results suggested that the polyhedral morphology is controlled by C0C_{\text {0}}.Comment: 4 pages, 5 figure
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