[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
The Skoltech research team is involved in developing of <\/span>zero-dimensional model suitable to simulate the dynamic behavior of the systems based on the different redox couples. Our general strategy is to develop computationally efficient model that could provide fast simulations while keeping high accuracy. The model is based on the approach for the determination of integral mass-transfer coefficient on the electrode-electrolyte interface from both the finite element simulations in WP2 and the polarization curves measured in WP4<\/strong>.\u00a0<\/span><\/p>\n [\/et_pb_text][et_pb_image src=”https:\/\/compbat.eu\/wp-content\/uploads\/2021\/11\/Generale_skoltech.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-1_skoltech.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_text _builder_version=”4.0.5″]<\/p>\n The dynamic simulations<\/b> of a single cell RFB systems under different operating conditions (e.g. loading currents, flow rates) are performed also considering systems with solid boosters. The simulations allow us to understand the dynamic behavior of the cells working with different redox-couples systematically exploring their performance. That information will be used in the next phase of the project for development of stack model considering shunt currents.\u00a0<\/span><\/p>\n <\/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_text _builder_version=”4.0.5″]<\/p>\n The analysis of total losses<\/b> is performed. On that step we analyze battery performance considering simplified efficiency indicators that will be used for techno-economic studies to determine the most prospective candidates among the discovered redox couples.<\/span><\/p>\n [\/et_pb_text][\/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_skoltech.jpg” _builder_version=”4.0.5″][\/et_pb_image][\/et_pb_column][\/et_pb_row][\/et_pb_section]<\/p>\n","protected":false},"excerpt":{"rendered":" The Skoltech research team is involved in developing of zero-dimensional model suitable to simulate the dynamic behavior of the systems based on the different redox couples. Our general strategy is to develop computationally efficient model that could provide fast simulations while keeping high accuracy. The model is based on the approach for the determination of […]<\/p>\n","protected":false},"author":6,"featured_media":729,"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\/717"}],"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=717"}],"version-history":[{"count":7,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/717\/revisions"}],"predecessor-version":[{"id":736,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/717\/revisions\/736"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/media\/729"}],"wp:attachment":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/media?parent=717"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/categories?post=717"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/tags?post=717"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}