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A general approach to the calculation of 2H2O NMR lineshapes in microheterogeneous systems: a distorted bicontinuous cubic phase
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
2005 (English)In: Physical Chemistry Chemical Physics, Vol. 7, 1394-1401 p.Article in journal (Refereed) Published
Abstract [en]

A new computational method is developed for calculating 2H NMR lineshapes of H2O in microheterogeneous systems, such as lyotropic liquid crystals that exhibit curved lipid/water interfaces. The method presented is based on the stochastic Liouville equation (SLE) in its Langevin form. This means that the Liouville equation of motion is combined with Brownian dynamics simulations to describe the stochastic spin-lattice Liouvillian. The NMR relaxation is caused by translational diffusion of the heavy water molecules, along the curved 2H2O/lipid interface.The model used is a nodal surface approximation of the cubic symmetric gyroid minimal surface. This unit cell is then isotropically expanded or distorted in two dimension. The changes in 2H2O NMR lineshapes have been calculated for the enlarged or the distorted cubic unit cell. The timescale of the residual quadrupole interaction, which determines the NMR lineshape, ranges from the Redfield regime to the slow-motional regime depending on the curvature of the interface. The distortion of the cubic phase illustrates the possibility to explore the intermediate interfaces of a phase transition, by means of 2H2O lineshape analysis.

Place, publisher, year, edition, pages
Royal Society of Chemistry , 2005. Vol. 7, 1394-1401 p.
URN: urn:nbn:se:umu:diva-21013DOI: 10.1039/b417157hOAI: diva2:210318
Available from: 2009-04-01 Created: 2009-04-01 Last updated: 2009-04-01Bibliographically approved

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