Simulation of phase equilibria in lamellar surfactant systems

Summary, in English

The coexistence of two lamellar liquid crystalline phases has been investigated by means of Monte Carlo simulations. The surfaces of the negatively charged bilayers formed by the surfactant molecules are modeled as planar infinite walls with a uniform surface charge density. Water is treated as a dielectric continuum, and only electrostatic interactions are considered. The counterions are mono- and divalent point ions, and their ratio is allowed to vary. Monovalent counterions lead to a repulsive osmotic pressure at all separations, while an attractive region exists when the counterions are divalent. In the latter case, one would expect a phase separation to take place, although it is not observed experimentally due to the limited stability of the lamellar phase at high water content. In a system with mixed counterions, however, the osmotic pressure exhibits a van der Waals loop under such conditions that two phases can coexist. A phase diagram is constructed, and the agreement with experimental data is excellent.

• Author: Martin Turesson; Jan Forsman; Torbjörn Åkesson; Bo Jönsson
• Department/s: Computational Chemistry
• Publishing year: 2004
• Language: English
• Pages: 5123-5126
• Publication/Series: Langmuir
• Volume: 20
• Issue: 12
• Links: http://dx.doi.org/10.1021/la049858i
• Document type: Journal article
• Publisher: The American Chemical Society (ACS)
• Topic: Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 0743-7463