{"id":116,"date":"2018-08-29T09:08:59","date_gmt":"2018-08-29T12:08:59","guid":{"rendered":"https:\/\/www.ufrgs.br\/lvpp\/?p=116"},"modified":"2020-07-08T09:23:46","modified_gmt":"2020-07-08T12:23:46","slug":"polymer-solutions-cosmo-sac","status":"publish","type":"post","link":"https:\/\/www.ufrgs.br\/lvpp\/polymer-solutions-cosmo-sac\/","title":{"rendered":"Predicting phase equilibrium for polymer solutions using COSMO-SAC"},"content":{"rendered":"<p>With the aim of predicting mixture behavior based on information of pure components only, COSMO-based models have emerged as a promising alternative. Several works in the literature are available attesting the good performance of COSMO-RS variants in several different applications. However, the extension of COSMO calculations for <a title=\"Learn more about polymer\" href=\"https:\/\/www.sciencedirect.com\/topics\/chemistry\/polymer\">polymers<\/a> and other <a title=\"Learn more about macromolecule\" href=\"https:\/\/www.sciencedirect.com\/topics\/chemistry\/macromolecule\">macromolecules<\/a> was not extensively explored. In this work, a new procedure to evaluate the parameters of the polymers repeating unit for COSMO-based models is proposed.<\/p>\n<p>Check out the <a href=\"https:\/\/doi.org\/10.1016\/j.fluid.2018.05.003\">Fluid Phase Equilibria full article<\/a>.<\/p>\n<p>All polymer structures computed with MOPAC are also freely available at the <a href=\"https:\/\/github.com\/lvpp\/sigma\">LVPP-sigma profile database<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>With the aim of predicting mixture behavior based on information of pure components only, COSMO-based models have emerged as a promising alternative. Several works in the literature are available attesting the good performance of COSMO-RS variants in several different applications&#8230;.<br \/><a class=\"read-more-button\" href=\"https:\/\/www.ufrgs.br\/lvpp\/polymer-solutions-cosmo-sac\/\">Read more<\/a><\/p>\n","protected":false},"author":2,"featured_media":117,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/116"}],"collection":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/comments?post=116"}],"version-history":[{"count":1,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/116\/revisions"}],"predecessor-version":[{"id":118,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/116\/revisions\/118"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/media\/117"}],"wp:attachment":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/media?parent=116"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/categories?post=116"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/tags?post=116"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}