The DSpace digital repository system captures, stores, indexes, preserves, and distributes digital research material. http://dspace-roma3.caspur.it:80 2013-05-26T07:58:50Z 2013-05-26T07:58:50Z Mancinelli, Rosaria Imberti, Silvia Soper, A. K. Liu, K. H. Mou, C.Y. Bruni, Fabio Ricci, Maria Antonietta http://hdl.handle.net/2307/343 2011-12-22T13:34:34Z 2009-11-22T23:00:00Z

<Title>Multiscale Approach to the Structural Study of Water Confined in MCM41</Title> <Authors>Mancinelli, Rosaria; Imberti, Silvia; Soper, A. K.; Liu, K. H.; Mou, C.Y.; Bruni, Fabio; Ricci, Maria Antonietta</Authors> <Issue Date>2009-11-23</Issue Date> <Is part of>Journal of Physical Chemistry B</Is part of> <Volume>113</Volume> <Pages>16169-16177</Pages> <Abstract>We present a protocol for simultaneous structural characterization of aconfined fluid and the confining Substrate, along with the extractionof site-site pair correlation functions of the liquid of interest. Thisis based on neutron diffraction experiments, exploiting where feasiblethe isotopic substitution technique, analyzed through numerical coarsegraining calculations and atomistic simulations. All of the subtletiesof the experimental procedure, the needed ancillary measurements, andthe recipe for tailoring the numerical codes to the real experiment andsample are described in the case of water confined in MCM41-S-15. Inparticular the excluded volume effects and the relevance ofliquid-Substrate cross-correlation terms in the neutron cross sectionare quantitatively discussed. The results obtained for the microscopicstructure of water evidence a non-homogeneous distribution of moleculeswithin the pore, with the presence of water-substrate hydrogen bonds,and a strong distortion of the water-water radial distributionfunctions with respect to those of bulk water extending at least up tothree hydration layers.</Abstract>

2009-11-22T23:00:00Z