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A general approach to the calculation of (H2O)-H-2 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, ISSN 1463-9076, Vol. 7, no 7, 1394-1401 p.Article in journal (Refereed) Published
Abstract [en]

A new computational method is developed for calculating H-2 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 (H2O)-H-2/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 (H2O)-H-2 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 (H2O)-H-2 lineshape analysis.

Place, publisher, year, edition, pages
2005. Vol. 7, no 7, 1394-1401 p.
Keyword [en]
STOCHASTIC LIOUVILLE EQUATION, AGNETIC-RELAXATION, SONANCE SPECTRA, DIRECT SIMULATION, SPIN RELAXATION, LIQUID-CRYSTALS, POWDER SPECTRA, ITO DIFFUSIONS, LIPID-BILAYER, LINE-SHAPE
Identifiers
URN: urn:nbn:se:umu:diva-13467DOI: doi:10.1039/b417157hOAI: oai:DiVA.org:umu-13467DiVA: diva2:153138
Available from: 2007-06-12 Created: 2007-06-12 Last updated: 2011-01-12Bibliographically approved

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Publisher's full texthttp://ejournals.ebsco.com/direct.asp?ArticleID=41058B8350BACA9447C2

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Westlund, Per-Olof

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CiteExportLink to record
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