{"id":290,"date":"2013-08-21T13:45:49","date_gmt":"2013-08-21T18:45:49","guid":{"rendered":"https:\/\/my.vanderbilt.edu\/florencesanchez\/?page_id=290"},"modified":"2013-08-21T13:45:49","modified_gmt":"2013-08-21T18:45:49","slug":"interaction-energies-structure-and-dynamics-at-functionalized-graphitic-structure%e2%80%93liquid-phase-interfaces-in-an-aqueous-calcium-sulfate-solution-by-molecular-dynamics-simulation","status":"publish","type":"page","link":"https:\/\/my.vanderbilt.edu\/florencesanchez\/interaction-energies-structure-and-dynamics-at-functionalized-graphitic-structure%e2%80%93liquid-phase-interfaces-in-an-aqueous-calcium-sulfate-solution-by-molecular-dynamics-simulation\/","title":{"rendered":"Interaction energies, structure, and dynamics at functionalized graphitic structure\u2013liquid phase interfaces in an aqueous calcium sulfate solution by molecular dynamics simulation"},"content":{"rendered":"<p><em>CARBON <strong>2010<\/strong>, <\/em>48, 1210-1223<\/p>\n<p>Sanchez, F; Zhang, L<\/p>\n<p>Molecular dynamics simulations were performed to study the effect of surface functionalization of graphitic structures on the molecular-scale energetic, structure, and dynamics of water and ions at graphite surface-liquid phase interfaces. Three types of carbon surface structures were investigated: a pristine graphite plane and two graphite planes functionalized with hydroxyl (- OH) and carboxylate (-COO-, deprotonated carboxyl) groups. A divalent salt, calcium sulfate, was combined with water to simulate an electrolyte liquid phase. Results highlighted the ordering of H2O molecules that occurs near graphite surfaces and revealed a subtle effect on the position of the H2O layers associated with ions and functional group type. Surface functionalization of the graphitic structures affected the H-bond network and the orientation of near surface H2O molecules, decreased the ion hydration, and significantly restrained the mobility of near surface H2O molecules and bulk Ca2+ and SO42- ions. \u00a9 2009 Elsevier Ltd. All rights reserved.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>CARBON 2010, 48, 1210-1223 Sanchez, F; Zhang, L Molecular dynamics simulations were performed to study the effect of surface functionalization of graphitic structures on the molecular-scale energetic, structure, and dynamics of water and ions at graphite surface-liquid phase interfaces. Three types of carbon surface structures were investigated: a pristine graphite plane and two graphite planes&#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-290","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages\/290","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=290"}],"version-history":[{"count":1,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages\/290\/revisions"}],"predecessor-version":[{"id":291,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/pages\/290\/revisions\/291"}],"wp:attachment":[{"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/media?parent=290"}],"wp:term":[{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/my.vanderbilt.edu\/florencesanchez\/wp-json\/wp\/v2\/tags?post=290"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}