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A Molecular Dynamics study of interfaces: from pure liquids to biological membranes

Abstract : - We have implemented in an academic program a method to compute the interfacial tension by molecular dynamics (method already described in the litterature).

- This implementation has been probed on an interface model: liquid-vapor alkane interface. Our results are in good agreement with experimental data.

- We have investigated the interface between two immiscible liquids, and compared our results with predictions from capillary wave theory. We propose an explanation to the apparent disagreement.

- Next, we have studied the molecular dynamics of surfactin (a biosurfactant) at the water-hexane interface, as a function of the surfactant interfacial concentration.

- Last, we have investigated the topology and pressure profile of tetraether lipid membranes as function of the stereochemistry of cyclopentane rings present in the hydrophobic core of the membrane.
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Contributor : Jean-Pierre Nicolas <>
Submitted on : Friday, December 12, 2003 - 3:56:08 PM
Last modification on : Tuesday, July 16, 2019 - 1:13:11 AM
Long-term archiving on: : Friday, April 2, 2010 - 6:56:47 PM


  • HAL Id : tel-00003971, version 1



Jean-Pierre Nicolas. A Molecular Dynamics study of interfaces: from pure liquids to biological membranes. Biological Physics []. Universiteit of Amsterdam, 2003. English. ⟨tel-00003971⟩



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