[et_pb_section fb_built=”1″ _builder_version=”4.0.5″][et_pb_row _builder_version=”4.0.5″][et_pb_column type=”4_4″ _builder_version=”4.0.5″][et_pb_text _builder_version=”4.0.5″]<\/p>\n
Evaluation of the prospective new molecules for flow battery applications starts by measurements of electrochemical properties such as the redox potentials, reaction kinetics and reversibility in different pH. These measurements allow initial evaluation of the suitability of the molecules for next step. Results are compared with computational values from TTK and Aalto.<\/span><\/p>\n [\/et_pb_text][et_pb_image src=”https:\/\/compbat.eu\/wp-content\/uploads\/2021\/11\/Generale.jpg” _builder_version=”4.0.5″][\/et_pb_image][\/et_pb_column][\/et_pb_row][et_pb_row _builder_version=”4.0.5″][et_pb_column type=”4_4″ _builder_version=”4.0.5″][et_pb_text _builder_version=”4.0.5″]<\/p>\n Initial battery testing is done in <10 mL scale, focusing on stability of the molecules under operating conditions and allowing the evaluation of the initial battery performance. Initial performance is compared with the predictions of the models developed by Uppsala and Skoltech.<\/span><\/p>\n [\/et_pb_text][\/et_pb_column][\/et_pb_row][et_pb_row column_structure=”1_2,1_2″ _builder_version=”4.0.5″][et_pb_column type=”1_2″ _builder_version=”4.0.5″][et_pb_image src=”https:\/\/compbat.eu\/wp-content\/uploads\/2021\/11\/Zoom-1.jpg” _builder_version=”4.0.5″][\/et_pb_image][\/et_pb_column][et_pb_column type=”1_2″ _builder_version=”4.0.5″][et_pb_image src=”https:\/\/compbat.eu\/wp-content\/uploads\/2021\/11\/Zoom-2.jpg” _builder_version=”4.0.5″][\/et_pb_image][\/et_pb_column][\/et_pb_row][et_pb_row column_structure=”1_2,1_2″ _builder_version=”4.0.5″][et_pb_column type=”1_2″ _builder_version=”4.0.5″][et_pb_image src=”https:\/\/compbat.eu\/wp-content\/uploads\/2021\/11\/Zoom-3.jpg” _builder_version=”4.0.5″ hover_enabled=”0″][\/et_pb_image][\/et_pb_column][et_pb_column type=”1_2″ _builder_version=”4.0.5″][et_pb_text _builder_version=”4.0.5″]<\/p>\n In the final stage, battery testing is done in a short stack, allowing to evaluate the performance of the chemistry in an actual battery.<\/strong> These measurements will also allow validations of the models developed by Skoltech and Unipi.<\/span><\/p>\n [\/et_pb_text][\/et_pb_column][\/et_pb_row][\/et_pb_section]<\/p>\n","protected":false},"excerpt":{"rendered":" Evaluation of the prospective new molecules for flow battery applications starts by measurements of electrochemical properties such as the redox potentials, reaction kinetics and reversibility in different pH. These measurements allow initial evaluation of the suitability of the molecules for next step. Results are compared with computational values from TTK and Aalto.Initial battery testing is […]<\/p>\n","protected":false},"author":6,"featured_media":697,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_et_pb_use_builder":"on","_et_pb_old_content":" The TTK research team is involved in developing high-throughput screening (HTS) methods that enables the identification of promising candidates of water-soluble redox-active compounds for experimental synthesis and electrochemical characterization. The focus is on bioinspired molecules derived from vitamins and amino acids, which are promising candidate compounds for novel redox flow batteries (RFBs). Our general strategy along these lines is to build an initial database for two basic quantities relevant to RFBs (redox potentials and aqueous solubilities), and utilize various machine learning techniques to provide efficient screening methodology applicable for a large and diverse set of molecules.<\/span><\/p> \u00a0<\/p> Molecular design<\/b> via systematic variation of functional groups is the initial step in our approach. The molecular database is built in a combinatorial manner: We define various molecular frameworks and introduce substituents with broadly varying electronic and steric properties. In our developed protocol, we first generate the 3D structures of the molecules, which is followed by an extensive conformational analysis to find the energetically most favored molecular structures.<\/span><\/p> \u00a0<\/p> The redox potentials and aqueous solubilities are computed via an efficient composite protocol that employs a combination of various modelling tools ranging from simple force-field methods to advanced quantum chemical calculations, but also including semiempirical computational methods. Accurate <\/span>quantum chemical calculations<\/b> represent the computationally most demanding step of our protocol. These calculations are carried out using density functional theory (DFT) and we use high-performance computer facilities to obtain accurate electronic structure data.<\/span><\/p> \u00a0<\/p> The developed molecular database is used to train and validate various <\/span>machine learning<\/b> approaches in the next phase of the project. The molecular library is then expanded iteratively in terms of the number of molecules, as well as the diversity of molecular frameworks. This procedure will thus result in a <\/span>HTS tool<\/b> that is applicable to a large set of redox-active compounds and will assist the discovery of new prospective candidates for next generation flow batteries.<\/span><\/p> \u00a0<\/p>","_et_gb_content_width":"","footnotes":""},"categories":[7],"tags":[],"_links":{"self":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/694"}],"collection":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/users\/6"}],"replies":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/comments?post=694"}],"version-history":[{"count":5,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/694\/revisions"}],"predecessor-version":[{"id":739,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/694\/revisions\/739"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/media\/697"}],"wp:attachment":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/media?parent=694"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/categories?post=694"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/tags?post=694"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}