{"created":"2023-07-27T06:27:43.027707+00:00","id":11984,"links":{},"metadata":{"_buckets":{"deposit":"db5f28e4-0286-4cd5-9166-e55074609ac1"},"_deposit":{"created_by":3,"id":"11984","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"11984"},"status":"published"},"_oai":{"id":"oai:kanazawa-u.repo.nii.ac.jp:00011984","sets":["934:1052:1054:1056"]},"author_link":["9908","18828","524","2594","18827","2595"],"item_9_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2013-02-01","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"52","bibliographicPageStart":"45","bibliographicVolumeNumber":"4","bibliographic_titles":[{"bibliographic_title":"Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan"}]}]},"item_9_creator_33":{"attribute_name":"著者別表示","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{}],"nameIdentifiers":[{},{}]},{"creatorNames":[{}],"nameIdentifiers":[{},{},{}]}]},"item_9_description_21":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"This study focus on investigating the oxidation potential fluctuation of organic molecule in the solution. The organic molecule that was investigated is 3-pentanone molecule that has oxi-dation potential 0.143 V experimentally. The oxidation potential was calculated using Born-Haber cycle approximation involving the calculation of gas phase Gibbs free energy and solvation energy of reduced and the oxidized state. The reduced state represents a neutral charge molecule and the oxidized state represents a radical cation molecule. The first, molecular dynamics (MD) simulation of both state was performed for 2 ns time. Then, 400 snapshot structures of both state molecule was captured. Gas phase Gibbs free energy and solvation energy were calculated using MP2 theory with cc-pvdz basis set and the solvation effect was approached using Polarizable Continuum Model (PCM). Normal Hydrogen Electrode (NHE), that has redox potential 4.44 V experimentally, was used as reference electrode. The result shows the different of gas phase Gibbs free energy average of both state was 756.97 ± 21.598 kJ/mol, and solvation energy average of reduced and oxidized state were -18.42 kJ/mol ± 1.482 kJ/mol, and -219.02 ± 1.094 kJ/mol respectively. Then, the oxidation potential was calculated by substituting gas phase Gibbs free energy and solvation energy into Born-Haber cycle approximation. The calculation result shows the average of oxidation po-tential value is 1.396 ± 0.225 V. The deviation of oxidation potential confirms the fluctuation of oxidation potential during the simulation.","subitem_description_type":"Abstract"}]},"item_9_identifier_registration":{"attribute_name":"ID登録","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.24517/00011971","subitem_identifier_reg_type":"JaLC"}]},"item_9_publisher_17":{"attribute_name":"公開者","attribute_value_mlt":[{"subitem_publisher":"Kanazawa e-Publishing"}]},"item_9_rights_23":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Organizing Committee of ISCS 2013"}]},"item_9_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2223-0785","subitem_source_identifier_type":"ISSN"}]},"item_9_version_type_25":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2017-10-03"}],"displaytype":"detail","filename":"ISCS2013Proceedings-45-52.pdf","filesize":[{"value":"1.2 MB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"ISCS2013Proceedings-45-52.pdf","url":"https://kanazawa-u.repo.nii.ac.jp/record/11984/files/ISCS2013Proceedings-45-52.pdf"},"version_id":"dca4708a-60cb-42f5-97d5-74adf8014838"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"research report","resourceuri":"http://purl.org/coar/resource_type/c_18ws"}]},"item_title":"Computational Study of Oxidation Potential Fluctuation of Ketone Molecule","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Computational Study of Oxidation Potential Fluctuation of Ketone Molecule"}]},"item_type_id":"9","owner":"3","path":["1056"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-10-03"},"publish_date":"2017-10-03","publish_status":"0","recid":"11984","relation_version_is_last":true,"title":["Computational Study of Oxidation Potential Fluctuation of Ketone Molecule"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-07-27T10:59:02.992726+00:00"}