{"id":124,"date":"2024-12-24T04:35:15","date_gmt":"2024-12-24T02:35:15","guid":{"rendered":"http:\/\/mcms.tem.uoc.gr\/?page_id=124"},"modified":"2024-12-24T04:35:15","modified_gmt":"2024-12-24T02:35:15","slug":"non-equilibrium-systems","status":"publish","type":"page","link":"https:\/\/macomms.tem.uoc.gr\/index.php\/non-equilibrium-systems\/","title":{"rendered":"Non-equilibrium Systems"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\">Molecular simulations provide a very useful tool for understanding the structure-property relations of various materials. Application of these techniques to polymeric materials, however, is not straight forward due to the broad range of length and time scales characterizing them [1]. For this reason multi-scale modeling techniques that are using information from different length and time scales are needed.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">We develop hierarchical simulation approaches that combines microscopic (atomistic) and mesoscopic (coarse grained) simulations, which can generally be applied to polymeric materials. The general procedure involves the following steps:<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">First a coarse-grained (CG) model for the specific polymer is chosen. The CG force field bonded parameters are obtained from detailed atomistic simulations of random walks.&nbsp; based on data obtained from atomistic simulations of isolated PS dimers, are chosen in a way which allows differentiating between meso- and racemic dyads. Nonbonded interactions between coarse-grained beads can be obtained either as purely repulsive or from potentials of mean force.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Molecular simulations provide a very useful tool for understanding the structure-property relations of various materials. Application of these techniques to polymeric materials, however, is not straight forward due to the broad range of length and time scales characterizing them [1]. For this reason multi-scale modeling techniques that are using information from different length and time [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"inline_featured_image":false,"footnotes":""},"categories":[],"tags":[],"folder":[],"class_list":["post-124","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/pages\/124","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/comments?post=124"}],"version-history":[{"count":1,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/pages\/124\/revisions"}],"predecessor-version":[{"id":126,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/pages\/124\/revisions\/126"}],"wp:attachment":[{"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/media?parent=124"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/categories?post=124"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/tags?post=124"},{"taxonomy":"folder","embeddable":true,"href":"https:\/\/macomms.tem.uoc.gr\/index.php\/wp-json\/wp\/v2\/folder?post=124"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}