{"id":3386,"date":"2024-05-05T21:39:38","date_gmt":"2024-05-05T21:39:38","guid":{"rendered":"https:\/\/tribchem.it\/?page_id=3386"},"modified":"2024-05-05T21:48:17","modified_gmt":"2024-05-05T21:48:17","slug":"multiscale-dynamics","status":"publish","type":"page","link":"https:\/\/tribchem.it\/?page_id=3386","title":{"rendered":"Multiscale dynamics"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"3386\" class=\"elementor elementor-3386\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-744573d elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"744573d\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-a40a249\" data-id=\"a40a249\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-d1f6c02 elementor-widget elementor-widget-text-editor\" data-id=\"d1f6c02\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p><strong><span style=\"color: #000000; font-family: verdana, geneva, sans-serif;\">Multiscale software based on Quantum Mechanics\/Green\u2019s Function Molecular Dynamics<\/span><\/strong><\/p><p><span style=\"font-family: verdana, geneva, sans-serif; color: #000000;\">The software is described in the following article:<\/span><\/p><p><span style=\"color: #000000; font-family: verdana, geneva, sans-serif;\">Seiji Kajita, Alberto Pacini, Gabriele Losi, Nobuaki Kikkawa, M. Clelia Righi, <a style=\"color: #000000;\" href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.3c00295\"><span style=\"text-decoration: underline;\"><em>Accurate Multiscale Simulation of Frictional Interfaces by Quantum Mechanics\/Green\u2019s Function Molecular Dynamics<\/em><\/span><\/a>, Journal of Chemical Theory and Computation <strong>19<\/strong>, 5176 (2023).<\/span><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-04cc2c4 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"04cc2c4\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-ffcef62\" data-id=\"ffcef62\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-fc87706 elementor-widget elementor-widget-text-editor\" data-id=\"fc87706\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p><span style=\"color: #000000; font-family: verdana, geneva, sans-serif;\">We developed a multiscale approach based on linked <em>ab initio<\/em> and Green\u2019s function molecular dynamics, which is above the state-of-the-art techniques used in computational tribology as it allows for a realistic description of both interfacial chemistry and energy dissipation through phonons propagation in the semi-infinite bulks in contact. A pictorial representation of this hybrid scheme and its application to a prototypical tribochemistry system (water confined within diamond slabs) is offered in panel <em>a<\/em> of the figure below. The innermost part of the interface is described by <strong>quantum mechanics (QM)<\/strong>, to account for the chemical interactions between the two surfaces in contact and the enhanced reactivity of confined molecules. The outermost part of the interface, composed by two macroscopic solids, is described by <strong>Green\u2019s function (GF)<\/strong> MD, able to realistically reproduce the vibrational and elastic properties. In panel b, the workflow of the multiscale software is presented: i) The model for the bulk crystal is constructed; ii) the force matrix used to calculate the Green\u2019s function is obtained by static first principles calculations; iii) The QM and GF systems are finally coupled via an add-remove scheme.<\/span><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-06fe95d elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"06fe95d\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-aa6bdb4\" data-id=\"aa6bdb4\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-cb86e9b elementor-widget elementor-widget-text-editor\" data-id=\"cb86e9b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p><img fetchpriority=\"high\" decoding=\"async\" class=\"aligncenter wp-image-3388\" src=\"https:\/\/tribchem.it\/wp-content\/uploads\/2024\/05\/images_medium_ct3c00295_0006.gif\" alt=\"\" width=\"700\" height=\"339\" \/><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Multiscale software based on Quantum Mechanics\/Green\u2019s Function Molecular Dynamics The software is described in the following article: Seiji Kajita, Alberto Pacini, Gabriele Losi, Nobuaki Kikkawa, M. Clelia Righi, Accurate Multiscale Simulation of Frictional Interfaces by Quantum Mechanics\/Green\u2019s Function Molecular Dynamics, Journal of Chemical Theory and Computation 19, 5176 (2023). We developed a multiscale approach based&hellip; <br \/> <a class=\"read-more\" href=\"https:\/\/tribchem.it\/?page_id=3386\">Read more<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"class_list":["post-3386","page","type-page","status-publish","hentry"],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages\/3386","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/tribchem.it\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=3386"}],"version-history":[{"count":4,"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages\/3386\/revisions"}],"predecessor-version":[{"id":3391,"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages\/3386\/revisions\/3391"}],"wp:attachment":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=3386"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}