{"id":294,"date":"2017-03-16T08:35:55","date_gmt":"2017-03-16T08:35:55","guid":{"rendered":"https:\/\/doublelayer.eu\/vilab\/?p=294"},"modified":"2017-03-16T08:35:55","modified_gmt":"2017-03-16T08:35:55","slug":"predictions-of-physicochemical-properties-of-ionic-liquids-with-dft","status":"publish","type":"post","link":"https:\/\/doublelayer.eu\/vilab\/2017\/03\/16\/predictions-of-physicochemical-properties-of-ionic-liquids-with-dft\/","title":{"rendered":"Predictions of Physicochemical Properties of Ionic Liquids with DFT"},"content":{"rendered":"<p>We have published an article in Computation, where we discuss predicting both static and dynamic physicochemical properties of ionic liquids with density functional theory. We prepared a workflow using NaRIBaS and conducted the calculations with 48 common ionic pairs. Thence, we estimated relevant properties for practical electrochemical applications, such as electrochemical stability and viscosity.<\/p>\n<p>This work is an example how a simplistic computational model can be used in combination with informatics techniques to obtain relevant information about the ionic liquids. It can be found at the <a href=\"http:\/\/www.mdpi.com\/2079-3197\/4\/3\/25\" target=\"_blank\">MDPI Journal website<\/a> (Computation 2016, 4(3), 25; doi:10.3390\/computation4030025).<\/p>\n<p><center><br \/>\n<img decoding=\"async\" align=\"middle\" width=\"500px\" src=\"http:\/\/www.mdpi.com\/computation\/computation-04-00025\/article_deploy\/html\/images\/computation-04-00025-g006.png\" alt=\"Figure 6 from the article.\"\/><br \/>\nFigure 6 from the article. The relation between the electrochemical stability window (EW) and the estimated activation energy of viscosity (E<sub>a<\/sub><sup>est<\/sup>). <\/center><\/p>\n","protected":false},"excerpt":{"rendered":"<p>We have published an article in Computation, where we discuss predicting both static and dynamic physicochemical properties of ionic liquids with density functional theory. We prepared a workflow using NaRIBaS and conducted the calculations with 48 common ionic pairs. Thence, we estimated relevant properties for practical electrochemical applications, such as electrochemical stability and viscosity. This&hellip; <a class=\"read-more\" href=\"https:\/\/doublelayer.eu\/vilab\/2017\/03\/16\/predictions-of-physicochemical-properties-of-ionic-liquids-with-dft\/\">Read More<\/a><\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"link","meta":{"footnotes":""},"categories":[26,9],"tags":[],"class_list":["post-294","post","type-post","status-publish","format-link","hentry","category-collaborations","category-publication","post_format-post-format-link"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/294","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=294"}],"version-history":[{"count":6,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/294\/revisions"}],"predecessor-version":[{"id":300,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/294\/revisions\/300"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=294"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=294"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=294"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}