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    Hydration strongly affects the molecular and electronic structure of membrane phospholipids

    , Article Journal of Chemical Physics ; Volume 136, Issue 11 , 2012 ; 00219606 (ISSN) Mashaghi, A ; Partovi Azar, P ; Jadidi, T ; Nafari, N ; Maass, P ; Tabar, M. R. R ; Bonn, M ; Bakker, H. J ; Sharif University of Technology
    We investigate the structure and electronic properties of phosphatidylcholine (PC) under different degrees of hydration at the single-molecule and monolayer type level by linear scaling ab initio calculations. Upon hydration, the phospholipid undergoes drastic long-range conformational rearrangements which lead to a sickle-like ground-state shape. The structural unit of the tilted gel-phase PC appears to be a water-bridged PC dimer. We find that hydration dramatically alters the surface potential, dipole and quadrupole moments of the lipids and consequently guides the interactions of the lipids with other molecules and the communication between cells  

    The effects of SiO 2 and K 2O on glass forming ability and structure of CaOTiO 2P 2O 5 glass system

    , Article Ceramics International ; Volume 38, Issue 4 , 2012 , Pages 3281-3290 ; 02728842 (ISSN) Ahmadi Mooghari, H. R ; Nemati, A ; Eftekhari Yekta, B ; Hamnabard, Z ; Sharif University of Technology
    The effects of SiO 2 and K 2O were investigated on the glass forming ability (GFA) and structural characteristics of CaOTiO 2P 2O 5 system. Differential thermal analyzer (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM), FT-IR and 31P magic angle spinning NMR methods were applied for characterizations of the system. Unwanted crystallization in the initial three components base glass composition was observed by adding SiO 2 and crystalline phases such as TiP 2O 7, rutile (TiO 2) and cristobalite (SiO 2) were formed in it. The results showed that K 2O prevents crystallization of glasses and promotes the formation of glass. FT-IR and X-ray diffraction showed that the addition...