{"id":96,"date":"2022-01-21T04:55:03","date_gmt":"2022-01-21T04:55:03","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=96"},"modified":"2024-09-12T11:26:02","modified_gmt":"2024-09-12T02:26:02","slug":"adsorption-and-dynamics-of-h2o-molecules-in-mof-74ni","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/adsorption-and-dynamics-of-h2o-molecules-in-mof-74ni\/","title":{"rendered":"MOF-74Ni\u306b\u304a\u3051\u308bH<sub>2<\/sub>O\u5206\u5b50\u306e\u5438\u7740\u3068\u62e1\u6563\u6319\u52d5"},"content":{"rendered":"<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\t\t<p><p>\u30bc\u30aa\u30e9\u30a4\u30c8\u306b\u4ee3\u8868\u3055\u308c\u308b\u3088\u3046\u306a\u30ca\u30ce\u30b5\u30a4\u30ba\u306e\u5fae\u5c0f\u7d30\u5b54\u3092\u6301\u3064\u6750\u6599\u306f\u5438\u7740\u6750\u3001\u5206\u96e2\u819c\u3001\u89e6\u5a92\u6750\u6599\u3068\u3057\u3066\u5e45\u5e83\u3044\u5206\u91ce\u3067\u5229\u7528\u3055\u308c\u3066\u304a\u308a\u3001\u5b66\u8853\u7684\u306a\u7814\u7a76\u3082\u76db\u3093\u306b\u884c\u308f\u308c\u3066\u3044\u307e\u3059\u3002[1]<\/p>\n<p>Metal-organic frameworks\uff08MOFs\uff09\u306f\u6bd4\u8f03\u7684\u65b0\u3057\u3044\u30af\u30e9\u30b9\u306e\u30ca\u30ce\u7d30\u5b54\u69cb\u9020\u3092\u6301\u3064\u7d50\u6676\u6750\u6599\u3067\u3001\u305d\u306e\u30e6\u30cb\u30fc\u30af\u306a\u7279\u5fb4\u304b\u3089\u6b21\u4e16\u4ee3\u6750\u6599\u3068\u3057\u3066\u6ce8\u76ee\u3092\u96c6\u3081\u3066\u3044\u307e\u3059\u3002<\/p>\n<p>\u4e00\u90e8\u306eMOF\u306f\u91d1\u5c5e\u30b5\u30a4\u30c8\u304c\u7d30\u5b54\u5185\u65b9\u5411\u306b\u3080\u304d\u51fa\u3057\u72b6\u614b\u3067\u5438\u7740\u8131\u96e2\u7b49\u3001\u5316\u5b66\u53cd\u5fdc\u306e\u8d77\u70b9\u306b\u306a\u308a\u5f97\u307e\u3059\u3002\u305d\u306e\u4e2d\u3067\u3082H<sub>2<\/sub>O\u306e\u5438\u7740Energy\u3084\u9ad8\u6e29\u72b6\u614b\u3067\u306e\u5438\u7740\u5206\u5b50\u306e\u6319\u52d5\u3092Matlantis\u3092\u7528\u3044\u3066\u8a08\u7b97\u3057\u3066\u307f\u307e\u3059\u3002<\/p>\n<p>\u672c\u8a08\u7b97\u4e8b\u4f8b\u306e\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u306fmatlantis-contrib\u4e0a\u3067\u516c\u958b\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n<ul>\n<li><a href=\"https:\/\/github.com\/matlantis-pfcc\/matlantis-contrib\/tree\/main\/matlantis_contrib_examples\/mof-74Ni_h2o_adsorption_and_md\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/github.com\/matlantis-pfcc\/matlantis-contrib\/tree\/main\/matlantis_contrib_examples\/mof-74Ni_h2o_adsorption_and_md<\/a><\/li>\n<\/ul>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c1_img1.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\t\t<p><p>\u3053\u3053\u3067\u306fMOF-74\u306b\u304a\u3051\u308b\u6c34\u5206\u5b50\u306e\u5438\u7740Energy\u3092\u69cb\u9020\u6700\u9069\u5316\u3092\u7528\u3044\u3066\u8a08\u7b97\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n<p>MOF-74\u306e\u7d50\u6676\u69cb\u9020\u306fCambridge Crystal Structure Database[2]\u304b\u3089\u53d6\u5f97\u53ef\u80fd\u3067\u3059\u3002\uff08hydrated: LEJRIC_288478, dehydrated:LECQEQ_288477\uff09\u3002<\/p>\n<p>\u53d6\u5f97\u3057\u305f\u69cb\u9020\u3092\u30d9\u30fc\u30b9\u306b\u3001\u5b64\u7acb\u3057\u305f\u6c34\u5206\u5b50\u3001MOF\u306e\u307f\u3001\u6c34\u5206\u5b50\u306e\u5438\u7740\u3057\u305fMOF\u306e\u305d\u308c\u305e\u308c\u306e\u69cb\u9020\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<\/p>\n<p>\u69cb\u9020\u4f5c\u6210\u304c\u7d42\u308f\u3063\u305f\u3089\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c1_img2.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\t\t<p><p>\u5148\u884c\u6587\u732e[3]\u3068\u540c\u7b49\u306a\u7cbe\u5ea6\u3067H<sub>2<\/sub>O\u306e\u5438\u7740\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a08\u7b97\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\u5206\u5b50\u52d5\u529b\u5b66simulation\u3092\u884c\u3063\u305f\u3068\u3053\u308d\u3001H<sub>2<\/sub>O\u304cNiO\u30ce\u30fc\u30c9\u9593\u3092\u30db\u30c3\u30d4\u30f3\u30b0\u3059\u308b\u3088\u3046\u306b\u62e1\u6563\u3059\u308b\u69d8\u5b50\u3082\u78ba\u8a8d\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n<p>MOF\u306f\u4e00\u822c\u306b\u5143\u7d20\u7a2e\u304c\u591a\u69d8\u3067\u3001\u7d30\u5b54\u69cb\u9020\u304c\u5b58\u5728\u3059\u308b\u305f\u3081\u6570\u767e\u539f\u5b50\u3092\u8d85\u3048\u308b\u3088\u3046\u306a\u5927\u304d\u306a\u7d50\u6676\u69cb\u9020\u306b\u306a\u308b\u50be\u5411\u304c\u3042\u308a\u307e\u3059\u3002Matlantis\u306e\u6c4e\u5316\u6027\u3068\u9ad8\u901f\u306a\u8a08\u7b97\u306b\u3088\u308a\u3001\u5f93\u6765\u306e\u8a08\u7b97\u624b\u6cd5\u3067\u306f\u975e\u5e38\u306b\u9ad8\u30b3\u30b9\u30c8\u306a\u691c\u8a0e\u3092\u73fe\u5b9f\u7684\u306a\u8a08\u7b97\u6642\u9593\u3067\u5b9f\u884c\u3067\u304d\u3001\u6750\u6599\u63a2\u7d22\u306b\u9069\u7528\u3067\u304d\u307e\u3059\u3002<\/p>\n<p><small> <b>\u3010\u6c34\u5206\u5b50\u306e\u5438\u7740Energy\u3011<\/b>Ea[kJ\/mol]  :  48.3  \/  64.4 \uff08\u5206\u6563\u529b\u88dc\u6b63\u30a2\u30ea\uff09<br \/><b>\u3010\u5148\u884c\u6587\u732e\u8a08\u7b97\u7d50\u679c\u3011<\/b>[3]   Ea[kJ\/mol]  :  61.0 \uff08\u5206\u6563\u529b\u88dc\u6b63\u30a2\u30ea\uff09<\/small><\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c1_img3.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u6761\u4ef6<\/h2>\n\t\t<p><\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c1_img4.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] O.M. Yaghi, Science 2013, 341, 1230444<\/small>\n\n<small><a href=\"https:\/\/www.science.org\/doi\/10.1126\/science.1230444\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.science.org\/doi\/10.1126\/science.1230444<\/a><\/small>\n\n<small>[2] <a href=\"https:\/\/www.ccdc.cam.ac.uk\/solutions\/data\/\" target=\"_blank\" rel=\"nofollow noopener\">https:\/\/www.ccdc.cam.ac.uk\/solutions\/data\/<\/a><\/small>\n\n<small>[3] F. Bonino, et. al., S. Chem. Mater. 2008, 20, 4957<\/small>\n\n<small><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/cm800686k\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/cm800686k<\/a><\/small>","protected":false},"featured_media":94,"template":"","meta":{"_acf_changed":false},"calculation_category":[9],"class_list":["post-96","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-adsorbents"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/96","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/calculation"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/94"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=96"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=96"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}