{"id":706,"date":"2022-09-10T22:15:41","date_gmt":"2022-09-10T22:15:41","guid":{"rendered":"https:\/\/pages.charlotte.edu\/colloquium\/?p=706"},"modified":"2022-09-15T16:46:26","modified_gmt":"2022-09-15T16:46:26","slug":"friday-september-16-2022-1100-1200","status":"publish","type":"post","link":"https:\/\/pages.charlotte.edu\/colloquium\/blog\/2022\/09\/10\/friday-september-16-2022-1100-1200\/","title":{"rendered":"Friday, September 16, 2022, 02:30-03:30"},"content":{"rendered":"\n<p><strong>Speaker:<\/strong>&nbsp;Zhen Li, Assistant Professor of Mechanical Engineering, Clemson University<\/p>\n\n\n\n<p><strong>Title:<\/strong>&nbsp;Memory Effects in Coarse-Grained Modeling of Soft Matter<\/p>\n\n\n\n<p><strong>Abstract:<\/strong>&nbsp;Elimination of degrees of freedom from a complex dynamic system often introduces non-negligible memory effects, resulting in a non-Markovian, generalized Langevin equation (GLE) for the coarse-grained (CG) system in the context of the Mori-Zwanzig (MZ) formalism. For the conservation of momentum of the CG system, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD) upon a pairwise decomposition. In this talk, I will introduce how to apply the rigorous theoretical approach of MZ to derive new governing equations for CG dynamics of polymer systems. I will demonstrate the coarse-graining procedure by running a molecular dynamics simulation of polymer melts and constructing the MZ-guided CG model directly from atomistic trajectories, as well as the computation of the memory kernel of dissipation in CG dynamics. Unlike ad hoc coarse-graining procedures, MZ-guided coarse-graining generates accurate and efficient CG model that reproduces the correct static and dynamic properties of its corresponding atomistic system. Moreover, I will introduce different coarse-graining strategies with GLE and non-Markovian DPD models to incorporate the memory effects in practical CG simulations.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Speaker:&nbsp;Zhen Li, Assistant Professor of Mechanical Engineering, Clemson University Title:&nbsp;Memory Effects in Coarse-Grained Modeling of Soft Matter Abstract:&nbsp;Elimination of degrees of freedom from a complex dynamic system often introduces non-negligible memory effects, resulting in a non-Markovian, generalized Langevin equation (GLE) for the coarse-grained (CG) system in the context of the Mori-Zwanzig (MZ) formalism. For the [&hellip;]<\/p>\n","protected":false},"author":2756,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[13],"tags":[],"class_list":["post-706","post","type-post","status-publish","format-standard","hentry","category-fall-2022"],"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_shortlink":"https:\/\/wp.me\/p3kCtT-bo","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/posts\/706","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/users\/2756"}],"replies":[{"embeddable":true,"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/comments?post=706"}],"version-history":[{"count":3,"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/posts\/706\/revisions"}],"predecessor-version":[{"id":722,"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/posts\/706\/revisions\/722"}],"wp:attachment":[{"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/media?parent=706"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/categories?post=706"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/pages.charlotte.edu\/colloquium\/wp-json\/wp\/v2\/tags?post=706"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}