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<title lang=en>Inner and Subsurface Distribution of Water and Ions in Weakly and Highly Hydrophilic Uncharged Nanoporous Materials: A Molecular Dynamics Study of a Confined NaI Electrolyte Solution</title>
<creator>Dweik, Jalal</creator>
<creator>Coasne, B.</creator>
<creator>Palmeri, John</creator>
<creator>Jouanna, P.</creator>
<creator>Gouze, Philippe</creator>
<contributor>Géosciences Montpellier ; Université des Antilles et de la Guyane (UAG) - Institut national des sciences de l'Univers (INSU - CNRS) - Université de Montpellier (UM) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<contributor>Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM) ; Université Montpellier 1 (UM1) - Université Montpellier 2 - Sciences et Techniques (UM2) - Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM) - Université de Montpellier (UM) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<contributor>Physique Statistique des Systèmes Complexes (LPT) ; Laboratoire de Physique Théorique - IRSAMC (LPT) ; Université Paul Sabatier - Toulouse 3 (UPS) - Centre National de la Recherche Scientifique (CNRS) - Université Paul Sabatier - Toulouse 3 (UPS) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<source>ISSN: 1932-7447</source>
<source>EISSN: 1932-7455</source>
<source>Journal of Physical Chemistry C</source>
<publisher>American Chemical Society</publisher>
<identifier>hal-00682155</identifier>
<identifier>https://hal.archives-ouvertes.fr/hal-00682155</identifier>
<source>https://hal.archives-ouvertes.fr/hal-00682155</source>
<source>Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (1), pp.726-737. 〈10.1021/jp2078924〉</source>
<identifier>DOI : 10.1021/jp2078924</identifier>
<relation>info:eu-repo/semantics/altIdentifier/doi/10.1021/jp2078924</relation>
<language>en</language>
<subject lang=af>water</subject>
<subject lang=af>ions</subject>
<subject>[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry</subject>
<type>info:eu-repo/semantics/article</type>
<type>Journal articles</type>
<description lang=en>The distribution of water and ions in nanoporous membranes, in particular close to their surfaces with external reservoirs, is investigated by means of molecular dynamics (MD) simulations using classical polarizable force fields. A sodium iodide (NaI) aqueous solution is considered in uncharged weakly hydrophilic (WH) and highly hydrophilic (HH) nanoporous materials modeled by a single truncated nanopore in contact with two reservoirs. In the inner part of the nanopore, the spatial distribution of water and ions is obtained by coupling semi-infinitesimal longitudinal and semi-infinitesimal radial descriptions. In the HH material, in contrast with the WH material, species are no longer uniformly distributed in the inner nanopore and water molecules are distributed in a nearly frozen axially periodic corona-like structure which leads to the formation of ionic tunnels. In the reservoirs, water molecules and ions attracted by the membrane surface create a necking of the confined solution which acts as a barrier at the entrance of the nanopore. In the WH nanopore subsurface, close to the surface of the membrane, the species distribution is analogous to the interface distribution between an aqueous electrolyte solution and air. In the HH nanopore subsurface, this distribution is modulated by the water corona-like structure. These results provide useful information for predicting properties of nanoporous membranes, in particular the drastic reduction of diffusion coefficients in HH materials, and give a guide to designing synthetic membranes for applications in nanofiltration, etc.</description>
<date>2012</date>
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