{"id":293,"date":"2013-08-21T13:46:52","date_gmt":"2013-08-21T18:46:52","guid":{"rendered":"https:\/\/my.vanderbilt.edu\/florencesanchez\/?page_id=293"},"modified":"2013-08-21T13:46:52","modified_gmt":"2013-08-21T18:46:52","slug":"molecular-dynamics-modeling-of-the-interface-between-surface-functionalized-graphitic-structures-and-calcium-silicate-hydrate-interaction-energies-structure-and-dynamics","status":"publish","type":"page","link":"https:\/\/my.vanderbilt.edu\/florencesanchez\/molecular-dynamics-modeling-of-the-interface-between-surface-functionalized-graphitic-structures-and-calcium-silicate-hydrate-interaction-energies-structure-and-dynamics\/","title":{"rendered":"Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate: Interaction energies, structure, and dynamics"},"content":{"rendered":"<p><em>JOURNAL OF COLLOID AND INTERFACE SCIENCE<\/em> <strong>2008<\/strong>, <em>323<\/em>, 349-358<\/p>\n<p>Sanchez, F; Zhang, L<\/p>\n<p>Molecular dynamics simulations were performed to study the molecular-scale energetic, structural, and dynamic properties of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate (C-S-H). The 9 angstrom tobermorite structure was used as a model for C-S-H, the main building block (&#8220;the glue&#8221;) that hold a cementitious matrix together. Six types of carbon surface structures were investigated: a pristine graphite plane and five graphite planes functionalized with hydroxyl (-OH), carboxyl (-COOH), carboxylate (-COO-, deprotonated carboxyl), carbonyl (C = O), and amine (-NH2) groups. Results demonstrated the dominant role of electrostatic forces in the interfacial interactions and indicated that the polarity of the functional group can be used as an indicator of affinity to C-S-H. MID simulations revealed that an optimal number of polar oxygen containing groups may exist for efficient graphitic structure\/cement interaction and emphasized the mediating role of Ca2+ counterions in the interfacial interactions. \u00a9 2008 Elsevier Inc. All rights reserved.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>JOURNAL OF COLLOID AND INTERFACE SCIENCE 2008, 323, 349-358 Sanchez, F; Zhang, L Molecular dynamics simulations were performed to study the molecular-scale energetic, structural, and dynamic properties of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate (C-S-H). The 9 angstrom tobermorite structure was used as a model for C-S-H, the main building block (&#8220;the&#8230;<\/p>\n","protected":false},"author":1985,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"tags":[],"class_list":["post-293","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages\/293","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/users\/1985"}],"replies":[{"embeddable":true,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/comments?post=293"}],"version-history":[{"count":1,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages\/293\/revisions"}],"predecessor-version":[{"id":294,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages\/293\/revisions\/294"}],"wp:attachment":[{"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/media?parent=293"}],"wp:term":[{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/tags?post=293"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}