{"id":2065,"date":"2024-05-09T10:03:22","date_gmt":"2024-05-09T01:03:22","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=2065"},"modified":"2025-07-31T19:09:39","modified_gmt":"2025-07-31T10:09:39","slug":"grrm20-with-matlantis-case-study","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/grrm20-with-matlantis-case-study\/","title":{"rendered":"GRRM20 with Matlantis \u9069\u7528\u4e8b\u4f8b"},"content":{"rendered":"\n<h2 class=\"wp-block-heading has-text-align-left\">\u6982\u8981<\/h2>\n\n\n\n<p class=\"has-text-align-left\">GRRM20 with Matlantis \u306e \u5171\u540c\u958b\u767a\u306b\u304a\u3044\u3066\uff25\uff2e\uff25\uff2f\uff33\u682a\u5f0f\u4f1a\u793e\u304b\u3089\u63d0\u4f9b\u3055\u308c\u305f\u9069\u7528\u4e8b\u4f8b\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002GRRM20 with Matlantis \u306e\u8a08\u7b97\u901f\u5ea6\u306e\u9ad8\u901f\u5316\u3084\u5927\u898f\u6a21\u7cfb\u3078\u306e\u5fdc\u7528\u53ef\u80fd\u6027\u3092\u793a\u3059\u305f\u3081\u3001\u5468\u671f\u5883\u754c\u7cfb\u3067\u306e\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3068\u3057\u3066\u3001\u767d\u91d1\u89e6\u5a92\u4e0a\u3067\u306e 1) \u4e00\u9178\u5316\u70ad\u7d20\u306e\u9178\u5316\u53cd\u5fdc\u30012) \u30e1\u30c1\u30eb\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\uff08MCH\uff09\u306e\u8131\u6c34\u7d20\u53cd\u5fdc\u306e\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u884c\u3057\u307e\u3057\u305f\u3002<br>1) \u3067\u306fDFT\u3092\u7528\u3044\u305f\u5f93\u6765\u306eGRRM\u8a08\u7b97\u306b\u3088\u308b\u5148\u884c\u7814\u7a76[1]\u3068\u540c\u7b49\u306e\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u7d50\u679c\u3092\u5f97\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u30022) \u3067\u306f  \uff25\uff2e\uff25\uff2f\uff33 \u304c\u958b\u767a\u3092\u9032\u3081\u308bCO<sub>2<\/sub>\u30d5\u30ea\u30fc\u6c34\u7d20\u30b5\u30d7\u30e9\u30a4\u30c1\u30a7\u30fc\u30f3\u69cb\u7bc9\u306b\u304a\u3044\u3066\u3001\u6c34\u7d20\u30ad\u30e3\u30ea\u30a2\u3068\u3057\u3066\u671f\u5f85\u3055\u308c\u308bMCH\u306e\u8131\u6c34\u7d20\u904e\u7a0b\u306e\u81ea\u52d5\u63a2\u7d22\u306b\u6210\u529f\u3057\u3001\u6c34\u7d20\u304c\u4e00\u5ea6\u306b2\u3064\u629c\u3051\u308b\u53cd\u5fdc\u7d4c\u8def\u306a\u3069\u3001\u5f93\u6765\u306eNEB\u6cd5\u3084String\u6cd5\u3067\u306f\u691c\u8a0e\u304c\u96e3\u3057\u3044\u53cd\u5fdc\u7d4c\u8def\u3082\u767a\u898b\u3057\u3001GRRM20 with Matlantis\u306e\u6709\u7528\u6027\u3092\u793a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">CO\u9178\u5316\u53cd\u5fdc<\/h2>\n\n\n\n<p>\u767d\u91d1\u89e6\u5a92\u8868\u9762\u4e0a\u3067\u306e\u4e0b\u8a182\u3064\u306e\u53cd\u5fdc\u306b\u3064\u3044\u3066GRRM\u306b\u3088\u308b\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002\u3069\u3061\u3089\u3082\u591a\u6bb5\u968e\u53cd\u5fdc\u3067\u3042\u308a\u3001\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u624b\u6cd5\u3068\u3057\u3066\u5e83\u304f\u77e5\u3089\u308c\u3066\u3044\u308bNEB\u6cd5\u3084String\u6cd5\u3067\u306f\u89e3\u6790\u304c\u96e3\u3057\u3044\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u3002<br>1) \u4e00\u9178\u5316\u70ad\u7d20\uff08CO\uff09\u306e \u9178\u5316\u53cd\u5fdc \uff0868\u539f\u5b50\u7cfb\uff09<br>2) \u30e1\u30c1\u30eb\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\uff08MCH\uff09\u306e\u8131\u6c34\u7d20\u53cd\u5fdc \uff0885\u539f\u5b50\u7cfb\uff09<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u80cc\u666f<\/h3>\n\n\n\n<p>\u767d\u91d1\u89e6\u5a92\u4e0a\u306eCO\u306e\u9178\u5316\u53cd\u5fdc\u306f Fig. 1 \u306b\u793a\u3057\u307e\u3057\u305f\u3002CO\u3068O<sub>2<\/sub>\u306e4\u539f\u5b50\u3067\u8003\u3048\u3046\u308b\u53cd\u5fdc\u306e\u7d44\u307f\u5408\u308f\u305b\u304c\u5c11\u306a\u304f\u63a2\u7d22\u7a7a\u9593\u304c\u9650\u3089\u308c\u308b\u305f\u3081\u3001\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306e\u4e2d\u3067\u3082\u6bd4\u8f03\u7684\u5bb9\u6613\u306a\u8a08\u7b97\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u3053\u3061\u3089\u306e\u7cfb\u306b\u3064\u3044\u3066\u306fGRRM \u304a\u3088\u3073 SIESTA\u3092\u7528\u3044\u305f\u5148\u884c\u7814\u7a76[1] \u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"425\" height=\"144\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf1.png\" alt=\"\" class=\"wp-image-1850\" style=\"width:372px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> \u3000Fig.1 \u767d\u91d1\u30b9\u30e9\u30d6\u4e0a\u3067\u306e\u4e00\u9178\u5316\u70ad\u7d20\uff08CO\uff09\u9178\u5316\u53cd\u5fdc <\/p>\n\n\n\n<p>\u5148\u884c\u7814\u7a76\u306b\u304a\u3051\u308b\u8a08\u7b97\u624b\u6cd5\u306f\u4ee5\u4e0b\u306e\u901a\u308a\u3067\u3059\u3002<br>\u30fb\u8a08\u7b97\u30ec\u30d9\u30eb\uff1a PBE\/DZP<br>\u30fb\u771f\u7a7a\u5c64\uff1a15 \u00c5<br>\u30fbSC-AFIR \u306b\u304a\u3051\u308b Gamma=250<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>\u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u306e\u4f5c\u6210<\/strong><\/h3>\n\n\n\n<p>\u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u306f\u3001Fig.2 \u306e\u3088\u3046\u306b\u3001Tab.1\u306e\u6761\u4ef6\u3067\u4f5c\u6210\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Tab.1\u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u306e\u4f5c\u6210\u6761\u4ef6<\/p>\n\n\n\n<center class=\"news__maincontents\">\n<table>\n<tbody><tr><td>\u9805\u76ee<\/td><td>\u8a73\u7d30<\/td><\/tr>\n<tr><td>\u8a08\u7b97\u5bfe\u8c61\uff08\u539f\u5b50\u6570\uff09<\/td><td>\u767d\u91d1 \u30b9\u30e9\u30d6 \uff08Pt 64\u539f\u5b50\uff09<br>\n1) CO+O\u2082 \uff084\u539f\u5b50\uff09<br>\n2) MCH\uff0821\u539f\u5b50\uff09<\/td><\/tr>\n<tr><td>\u767d\u91d1\u306e\u7d50\u6676\u69cb\u9020<\/td><td>mp-126 \uff08Material Project [2]\uff09<br>\n\uff08\u30df\u30e9\u30fc\u6307\u6570 111\uff09<\/td><\/tr>\n<tr><td>\u771f\u7a7a\u5c64<\/td><td>20 \u212b<\/td><\/tr>\n<tr><td>\u69cb\u9020\u6700\u9069\u5316\u306e\u8a08\u7b97\u6761\u4ef6<\/td><td>\u30fbExpCellFilter\u4f7f\u7528<br>\n\u30fbLBFGS<br>\n\u30fbfmax= 0.005<\/td><\/tr>\n<tr><td>PFP\u306e\u30d0\u30fc\u30b8\u30e7\u30f3<\/td><td>v5.0.0<\/td><\/tr>\n<tr><td>PFP\u306e\u8a08\u7b97\u30e2\u30fc\u30c9<\/td><td>1) CRYSTAL_U0<br>\n2) CRYSTAL_U0_PLUS_D3<\/td><\/tr>\n<\/tbody><\/table>\n<\/center>\n\n\n\n<div style=\"height:50px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"324\" height=\"186\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf4.png\" alt=\"\" class=\"wp-image-1853\" style=\"width:317px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig. 2 \u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\uff08Pt<sub>64<\/sub>\uff09 <\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22<\/strong><\/h3>\n\n\n\n<p>\u5927\u57df\u7684\u306a\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u884c\u3059\u308b\u305f\u3081\u3001\u901f\u5ea6\u5b9a\u6570\u884c\u5217\u53ce\u7e2e\u6cd5\uff08RCMC\uff09[3][4]\u3092\u7528\u3044\u305f\u901f\u5ea6\u8ad6\u30ca\u30d3\u30b2\u30fc\u30b7\u30e7\u30f3\u3092\u9069\u7528\u3057\u3001CO\u9178\u5316\u306b\u3064\u3044\u3066\u306fSC-AFIR\uff08Single component Artificial Force Induced Reaction\uff09[5]\u3092\u5b9f\u884c\u3057\u307e\u3057\u305f\u3002\u305d\u306e\u5f8c\u3001RePATH\u3092\u5b9f\u884c\u3057\u3001SC-AFIR\u3067\u5f97\u3089\u308c\u305f\u5168\u3066\u306e\u53cd\u5fdc\u7d4c\u8def\u3092LUP\uff08locally updated planes\uff09[6][7]\u306b\u3088\u308a\u7de9\u548c\u3057\u307e\u3057\u305f\u3002\u521d\u671f\u69cb\u9020\u306fFig.3 \u306b\u793a\u3057\u3001SC-AFIR \u304a\u3088\u3073 RePATH \u8a08\u7b97\u3067\u306f\u30b9\u30e9\u30d6\u539f\u5b50\uff08Pt\uff09\u3068\u30bb\u30eb\u30d9\u30af\u30c8\u30eb\uff08TV\uff09\u306f\u5168\u3066\u56fa\u5b9a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"212\" height=\"123\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf1-1.png\" alt=\"\" class=\"wp-image-1877\" style=\"width:205px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig. 3 \u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306b\u304a\u3051\u308b\u521d\u671f\u69cb\u9020\uff08CO\u9178\u5316\u53cd\u5fdc\uff09<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>GRRM \u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306b\u304a\u3051\u308b options \u8a2d\u5b9a\u5024<\/strong><\/h3>\n\n\n\n<p>\u30fb\u30b9\u30e9\u30d6\u8868\u9762\u306b\u53cd\u5fdc\u5206\u5b50\u304c\u5438\u7740\u3057\u305f\u72b6\u614b\u3067\u306e\u53cd\u5fdc\u3092\u512a\u5148\u7684\u306b\u63a2\u7d22\u3059\u308b\u76ee\u7684\u3067\u3001\u30b9\u30e9\u30d6\u306e\u4e2d\u592e\u306b\u4f4d\u7f6e\u3059\u308b \u767d\u91d1\u539f\u5b50 4\u3064\uff08Fig. 4\u306b\u304a\u3044\u3066\u6c34\u8272\u3067\u8272\u4ed8\u3051\u3055\u308c\u305f6, 10, 13, 17\u756a\uff09\u3068\u53cd\u5fdc\u5206\u5b50\uff08CO\u304a\u3088\u3073 O<sub>2<\/sub>\uff09\u9593\u306b\u5f31\u3044\u529b\uff08Gamma=25\uff09\u3092\u8a2d\u5b9a\u3057\u307e\u3057\u305f\u3002<br>\u30fb\u30b9\u30e9\u30d6\u8868\u9762\u4e0a\u306e4\u3064\u306e\u767d\u91d1\u539f\u5b50\uff08Fig. 4\u306b\u304a\u3051\u308b 6, 9, 16, 18\u756a\uff09\u3092AFIR\u306e\u30bf\u30fc\u30b2\u30c3\u30c8\u306b\u6307\u5b9a\u3057\u307e\u3057\u305f\uff08\u7d50\u5408\u89e3\u96e2\u69cb\u9020\u3092\u5f97\u3084\u3059\u304f\u3059\u308b\u305f\u3081\u306b\u5148\u884c\u7814\u7a76\u3067\u306e\u8a2d\u5b9a\uff086, 10, 13, 17\u756a\uff09\u3068\u5909\u66f4\u3057\u307e\u3057\u305f\uff09\u3002<br>\u30fbAFIR\u306e\u95be\u5024\u306fGamma=300 \u3068\u3057\u307e\u3057\u305f\u3002<br>\u30fbGRRM\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306b\u304a\u3051\u308b\u30aa\u30d7\u30b7\u30e7\u30f3\u306f Fig 5\u306b\u793a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"425\" height=\"124\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf6.png\" alt=\"\" class=\"wp-image-1855\" style=\"width:356px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig.4 CO\u9178\u5316\u53cd\u5fdc\u306b\u304a\u3051\u308b\u30b9\u30e9\u30d6\u539f\u5b50 Pt \u306e<br>\u30ca\u30f3\u30d0\u30ea\u30f3\u30b0\uff08\u5de6\uff09\u3068\u53cd\u5fdc\u5206\u5b50\uff08CO\u304a\u3088\u3073O<sub>2<\/sub>\uff09 <\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"968\" height=\"753\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/Fig5_CO_grrm_options.png\" alt=\"\" class=\"wp-image-1894\" style=\"width:406px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Fig.5 \u767d\u91d1\u30b9\u30e9\u30d6\u4e0a\u3067\u306eCO\u9178\u5316\u53cd\u5fdc\u306b\u304a\u3051\u308b<br>SC-AFIR\uff08\u5de6\uff09\u304a\u3088\u3073RePATH\uff08\u53f3\uff09 \u306eGRRM \u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306e\u4e00\u90e8\uff08\u629c\u7c8b\uff09<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>\u7d50\u679c<\/strong><\/h3>\n\n\n\n<p>SC-AFIR\u304a\u3088\u3073 RePATH \u8a08\u7b97\u306b\u3088\u3063\u3066\u767a\u898b\u3055\u308c\u305f\u69cb\u9020\u6570\u3092 Tab. 2 \u306b\u793a\u3057\u307e\u3059\u3002\u53cd\u5fdc\u7d4c\u8def\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5927\u70b9\u306e\u69cb\u9020\uff08path top, PTs\uff09\u3068\u9077\u79fb\u69cb\u9020\uff08transition state, TSs\uff09\u306e\u6570\u306e\u5408\u8a08\u304c\u767a\u898b\u3055\u308c\u305f\u53cd\u5fdc\u7d4c\u8def\u306e\u6570\u3067\u3059\u3002<\/p>\n\n\n\n<div style=\"height:40px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Tab.2 \u767d\u91d1\u30b9\u30e9\u30d6\u4e0a\u306eCO\u9178\u5316\u53cd\u5fdc \u306e SC-AFIR \u304a\u3088\u3073 RePATH \u8a08\u7b97\u306b\u304a\u3044\u3066\u767a\u898b\u3055\u308c\u305f\u5e73\u8861\u69cb\u9020\uff08equilibriums, EQs\uff09, <br>\u53cd\u5fdc\u7d4c\u8def\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5927\u70b9\u306e\u69cb\u9020\uff08path top, PTs\uff09<br>\u304a\u3088\u3073\u9077\u79fb\u69cb\u9020\uff08transition states, TSs\uff09\u306e\u6570<\/p>\n\n\n\n<center class=\"news__maincontents\">\n<table>\n<tbody><tr><td><\/td><td colspan=\"2\">CO\u9178\u5316\u53cd\u5fdc<\/td><\/tr>\n<tr><td><\/td><td>SC-AFIR<\/td><td>RePATH<\/td><\/tr>\n<tr><td>EQs<\/td><td>103<\/td><td>96<\/td><\/tr>\n<tr><td>PTs<\/td><td>134<\/td><td>168<\/td><\/tr>\n<tr><td>TSs<\/td><td>163<\/td><td>98<\/td><\/tr>\n<\/tbody><\/table>\n<\/center>\n\n\n\n<div style=\"height:50px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p>SC-AFIR\u3067\u5f97\u3089\u308c\u305f\u5e73\u8861\u69cb\u9020\u3092\u5206\u985e\u3057\u3001\u5404\u7d44\u6210\u3067\u306e\u6700\u5b89\u5b9a\u69cb\u9020\u3092\u62bd\u51fa\u3057\u307e\u3057\u305f\u3002Tab. 3\u306b\u3001\u5148\u884c\u7814\u7a76\u3068\u69cb\u9020\u3092\u6bd4\u8f03\u3057\u3001CO<sub>2<\/sub>(g)+O* \uff08Tab.3 (a)\uff09\u3092\u57fa\u6e96\u3068\u3057\u305f\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u3068\u3082\u306b\u305d\u306e\u69cb\u9020\u3092\u793a\u3057\u307e\u3057\u305f\u3002<br>\u30fbFig. 6\u306b\u793a\u3057\u305f\u901a\u308a\u3001GRRM20 with Matlantis \u3067\u767a\u898b\u3055\u308c\u305f\u69cb\u9020\u306e\u76f8\u5bfe\u7684\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u9806\u5e8f\u306f\u5148\u884c\u7814\u7a76\u3068\u4e00\u81f4\u3057\u307e\u3057\u305f\u3002<br>\u30fb\u4eca\u56de\u3001\u5148\u884c\u7814\u7a76\u306b\u304a\u3051\u308b OC-OO \u4e2d\u9593\u4f53\u306f\u672a\u767a\u898b\u3068\u306a\u308a\u3001\u5148\u884c\u7814\u7a76\u306e\u5b8c\u5168\u518d\u73fe\u3068\u306f\u306a\u308a\u307e\u305b\u3093\u3067\u3057\u305f\u304c\u3001\u5148\u884c\u7814\u7a76\u306b\u304a\u3044\u3066\u8a18\u8f09\u306e\u306a\u3044 C* + 3O*\u4e2d\u9593\u4f53\u3092\u767a\u898b\u3057\u307e\u3057\u305f\uff08Fig. 7 \u53cd\u5fdc\u7d4c\u8def\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3067\u3082\u78ba\u8a8d\u3057\u307e\u3057\u305f\uff09\u3002<br>\u30fb\u5148\u884c\u7814\u7a76\u3068\u306f\u8a08\u7b97\u6761\u4ef6\u304c\u7570\u306a\u308b\u306a\u3069\u3044\u304f\u3064\u304b\u306e\u539f\u56e0\u304c\u8003\u3048\u3089\u308c\u307e\u3059\u3002<br>\u30fbC*+3O* \u4e2d\u9593\u4f53\u304c\u65b0\u898f\u53cd\u5fdc\u7d4c\u8def\u3068\u78ba\u8a8d\u3059\u308b\u305f\u3081\u306b\u306f\u3001\u3055\u3089\u306b\u95be\u5024\u3092\u4e0b\u3052\u305f\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u884c\u3057\u3066\u63a2\u7d22\u7d4c\u8def\u6570\u3092\u5897\u3084\u3057\u305f\u691c\u8a0e\u3092\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<br>\u30fbFig. 8\u306b\u793a\u3057\u305f\u3088\u3046\u306b\u3001CO* + O<sub>2<\/sub>* \u2192 CO<sub>2<\/sub>(g) + O* \u306e\u591a\u6bb5\u968e\u53cd\u5fdc\u3082\u62bd\u51fa\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<div style=\"height:41px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Tab. 3 \u5148\u884c\u7814\u7a76[1]\u3068\u6bd4\u8f03\u3057\u305f\u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u306b\u304a\u3051\u308b <br>CO\u9178\u5316\u53cd\u5fdc\u7d4c\u8def\u306eCO<sub>2<\/sub>(g) + O* \u3092\u57fa\u6e96\u3068\u3057\u305f\u3068\u304d\u306e\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc\uff08\u5148\u884c\u7814\u7a76\u306f &nbsp;\u0394G<sub>DFT<\/sub> \u3001GRRM20 with Matlantis\u306e\u7d50\u679c \u0394G<sub>PFP<\/sub>\uff09<br>\u304a\u3088\u3073\u305d\u306e\u69cb\u9020\uff08(a)~(e)\u304a\u3088\u3073(g) \u306fGRRM20 with Matlantis\u306e\u7d50\u679c\u3001(f) \u306f\u5148\u884c\u7814\u7a76[1]\u3088\u308a\u5f15\u7528\uff09<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"567\" height=\"251\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf13.png\" alt=\"\" class=\"wp-image-1859\" style=\"width:450px;height:auto\"\/><\/figure>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1059\" height=\"656\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/Fig6_energy.png\" alt=\"\" class=\"wp-image-1893\" style=\"width:489px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig. 6 Tab.3 \u306b\u793a\u3057\u305f\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc\u306b\u3064\u3044\u3066<br>\u5148\u884c\u7814\u7a76\uff08\u0394G<sub>DFT<\/sub>\uff09\u3068\u6bd4\u8f03\u3057\u305fGRRM20 with Matlantis \u306e\u7d50\u679c<br>\uff08\u0394G<sub>PFP<\/sub>\uff09\u3068 [kJ\/mol] <\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"527\" height=\"223\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf15.png\" alt=\"\" class=\"wp-image-1861\" style=\"width:366px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig.7 \u53cd\u5fdc\u7d4c\u8def\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\uff08\u8272\u4ed8\u3051\u306f\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc\u0394G\u306b\u5bfe\u5fdc\u3057\u3001<br>\u9752\u301c\u8d64\u306f0~350[kJ\/mol]\u3092\u793a\u3059\uff09 <\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf16.png\" alt=\"\" class=\"wp-image-1862\" style=\"width:429px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Fig. 8 CO* + O<sub>2<\/sub>* \u2192 CO<sub>2<\/sub>(g) + O* \u53cd\u5fdc\u7d4c\u8def <\/p>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>MCH\u8131\u6c34\u7d20\u53cd\u5fdc<\/strong><\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">\u80cc\u666f<\/h3>\n\n\n\n<p>\u518d\u751f\u53ef\u80fd\u30a8\u30cd\u30eb\u30ae\u30fc\u304b\u3089\u88fd\u9020\u3057\u305fCO<sub>2<\/sub>\u30d5\u30ea\u30fc\u6c34\u7d20\u3092\u52b9\u7387\u3088\u304f\u8f38\u9001\u3059\u308b\u305f\u3081\u306e\u6c34\u7d20\u30ad\u30e3\u30ea\u30a2\u3068\u3057\u3066MCH\uff08\u30e1\u30c1\u30eb\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\uff09\u304c\u6ce8\u76ee\u3055\u308c\u3066\u304a\u308a\u3001\uff25\uff2e\uff25\uff2f\uff33\u3067\u306f\u72ec\u81ea\u6280\u8853\u3067\u3042\u308bDirect MCH<sup>\u00ae<\/sup>[8]\u3092\u306f\u3058\u3081\u3068\u3057\u305f\u958b\u767a\u3092\u9032\u3081\u3066\u3044\u307e\u3059\u3002MCH\u306e\u8131\u6c34\u7d20\u53cd\u5fdc\u306f\u3001MCH\u304b\u3089\u6c34\u7d20\u3092\u53d6\u308a\u51fa\u3059\u305f\u3081\u306e\u53cd\u5fdc\u3067\u3042\u308a\u3001Fig. 9 \u306b\u793a\u3057\u305f\u3088\u3046\u306b\u3001MCH\u304c\u30c8\u30eb\u30a8\u30f3\u3068\u306a\u308b\u904e\u7a0b\u30673\u3064\u306e\u6c34\u7d20\u5206\u5b50\uff086\u3064\u306e\u6c34\u7d20 H*\uff09\u3092\u53d6\u308a\u51fa\u3059\u3053\u3068\u304c\u53ef\u80fd\u3067\u3059\u3002\u8131\u6c34\u7d20\u53cd\u5fdc\u306e\u89e6\u5a92\u691c\u8a0e\u306b\u304a\u3044\u3066\u306f\u3001\u7d20\u53cd\u5fdc\u306e\u7406\u89e3\u304c\u91cd\u8981\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"425\" height=\"138\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf2.png\" alt=\"\" class=\"wp-image-1851\" style=\"width:314px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig.9 \u30e1\u30c1\u30eb\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\uff08MCH\uff09\u306e\u8131\u6c34\u7d20\u53cd\u5fdc <\/p>\n\n\n\n<p><br><a href=\"https:\/\/www.eneos-rd.com\/research\/carbon-neutral\/dmch.html\" rel=\"nofollow noopener\" target=\"_blank\">Direct MCH?<\/a> \u306b\u3064\u3044\u3066<br>\u30fb\u6c34\u7d20\u30ad\u30e3\u30ea\u30a2\u306e\u4e00\u7a2e\u3067\u3042\u308b\u3001MCH\u3092\u88fd\u9020\u3059\u308b\u305f\u3081\u306e\uff25\uff2e\uff25\uff2f\uff33\u306e\u72ec\u81ea\u6280\u8853\u3067\u3059\u3002<br>\u30fb \uff25\uff2e\uff25\uff2f\uff33 \u3067\u306f\u6c34\u7d20\u30ad\u30e3\u30ea\u30a2\u3068\u3057\u3066MCH\u3092\u4f7f\u7528\u3057\u305fCO<sub>2<\/sub>\u30d5\u30ea\u30fc\u6c34\u7d20\u30b5\u30d7\u30e9\u30a4\u30c1\u30a7\u30fc\u30f3\u69cb\u7bc9\u306b\u5411\u3051\u305f\u6280\u8853\u3092\u958b\u767a\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"709\" height=\"298\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf1-2.png\" alt=\"\" class=\"wp-image-1891\" style=\"width:616px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig.10 MCH\u3092\u6d3b\u7528\u3057\u305fCO<sub>2<\/sub>\u30d5\u30ea\u30fc\u6c34\u7d20\u30b5\u30d7\u30e9\u30a4\u30c1\u30a7\u30fc\u30f3\u306e\u6982\u5ff5\u8981\u56f3<br>\uff08\u51fa\u5178\uff1a\uff25\uff2e\uff25\uff2f\uff33\u682a\u5f0f\u4f1a\u793e\uff09 <\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u306e\u4f5c\u6210<\/h3>\n\n\n\n<p>\u767d\u91d1\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u306fCO\u9178\u5316\u53cd\u5fdc\u3068\u540c\u3058\u3082\u306e\u3092\u7528\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u53cd\u5fdc\u7d4c\u8def\u691c\u7d22<\/h3>\n\n\n\n<p>\u5927\u57df\u7684\u306a\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u884c\u3059\u308b\u305f\u3081\u3001\u901f\u5ea6\u5b9a\u6570\u884c\u5217\u53ce\u7e2e\u6cd5\uff08RCMC\uff09[3][4]\u3092\u7528\u3044\u305f\u901f\u5ea6\u8ad6\u30ca\u30d3\u30b2\u30fc\u30b7\u30e7\u30f3\u3092\u9069\u7528\u3057\u3001MCH\u8131\u6c34\u7d20\u53cd\u5fdc\u306b\u3064\u3044\u3066\u306fSC-AFIR2\uff08SC-AFIRx[9]\u306f\u3088\u308a\u9ad8\u30a8\u30cd\u30eb\u30ae\u30fc\u306eTS\u3092\u7cfb\u7d71\u7684\u306b\u63a2\u7d22\u3059\u308b\u65b9\u6cd5\u3067\u3059\uff09\u3092\u5b9f\u884c\u3057\u307e\u3057\u305f\u3002\u305d\u306e\u5f8c\u3001RePATH\u3092\u5b9f\u884c\u3057\u3001\u5f97\u3089\u308c\u305f\u5168\u3066\u306e\u53cd\u5fdc\u7d4c\u8def\u3092LUP\uff08locally updated planes\uff09[6][7]\u306b\u3088\u308a\u7de9\u548c\u3057\u307e\u3057\u305f\u3002\u521d\u671f\u69cb\u9020\u306fFig.11 \u306b\u793a\u3057\u3001SC-AFIR2\u304a\u3088\u3073 RePATH \u8a08\u7b97\u3067\u306f\u30b9\u30e9\u30d6\u539f\u5b50\uff08Pt\uff09\u3068\u30bb\u30eb\u30d9\u30af\u30c8\u30eb\uff08TV\uff09\u306f\u5168\u3066\u56fa\u5b9a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/Fig11_MCH_model.png\" alt=\"\" class=\"wp-image-1903\" style=\"width:244px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig. 11 \u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306b\u304a\u3051\u308b<br>\u521d\u671f\u69cb\u9020 \uff08MCH\u8131\u6c34\u7d20\u53cd\u5fdc\uff09 <\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>GRRM \u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306b\u304a\u3051\u308b options \u8a2d\u5b9a\u5024<\/strong><\/h3>\n\n\n\n<p>\u30fb\u30b9\u30e9\u30d6\u8868\u9762\u306b\u53cd\u5fdc\u5206\u5b50\u304c\u5438\u7740\u3057\u305f\u72b6\u614b\u3067\u306e\u53cd\u5fdc\u3092\u512a\u5148\u7684\u306b\u63a2\u7d22\u3059\u308b\u76ee\u7684\u3067\u3001\u30b9\u30e9\u30d6\u306e\u4e2d\u592e\u306b\u4f4d\u7f6e\u3059\u308b\u767d\u91d1 9\u539f\u5b50\uff08Fig. 12\u306b\u304a\u3051\u308b22, 25, 29~33, 36, 37\u756a\u539f\u5b50\uff09 \u3068 \u53cd\u5fdc\u5206\u5b50MCH \u3092\u69cb\u6210\u3059\u308b\u4e00\u90e8\u306e C, H \u539f\u5b50\uff08Fig. 12\u306b\u304a\u3044\u3066\u6c34\u8272\u3067\u8272\u4ed8\u3051\uff09\u9593\u306b\u5f31\u3044\u529b\uff08Gamma=15\uff09\u3092\u8a2d\u5b9a\u3057\u307e\u3057\u305f\u3002<br>\u30fb\u8131\u6c34\u7d20\u904e\u7a0b\u63a2\u7d22\u306e\u52b9\u7387\u5316\u306e\u305f\u3081\u4e0a\u8a18\u3068\u4e00\u81f4\u3059\u308b\u539f\u5b50\uff08Fig. 12\u306b\u304a\u3051\u308b\u30b9\u30e9\u30d6\u304a\u3088\u3073MCH\u306b\u3044\u3066\u6c34\u8272\u3067\u8272\u4ed8\u3051\u3057\u305f\u539f\u5b50\uff09\u3092\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306e\u30bf\u30fc\u30b2\u30c3\u30c8\u306b\u6307\u5b9a\u3057\u307e\u3057\u305f\u3002<br>\u30fbGRRM\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306b\u304a\u3051\u308b\u30aa\u30d7\u30b7\u30e7\u30f3\u306f Fig.13 \u306b\u793a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"425\" height=\"155\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf8.png\" alt=\"\" class=\"wp-image-1857\" style=\"width:271px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig.12 MCH\u8131\u6c34\u7d20\u53cd\u5fdc\u306b\u304a\u3051\u308b<br>\u767d\u91d1\u30b9\u30e9\u30d6\u539f\u5b50\u306e\u30ca\u30f3\u30d0\u30ea\u30f3\u30b0\uff08\u5de6\uff09<br>\u304a\u3088\u3073MCH\uff08\u53f3\uff09 <\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"968\" height=\"947\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/Fig13_MCH_grrm_options-1.png\" alt=\"\" class=\"wp-image-1897\" style=\"width:469px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\"> Fig.13 \u767d\u91d1\u30b9\u30e9\u30d6\u4e0a\u3067\u306eMCH\u8131\u6c34\u7d20\u53cd\u5fdc\u306b\u304a\u3051\u308bSC-AFIR2\uff08\u5de6\uff09<br>\u304a\u3088\u3073RePATH\uff08\u53f3\uff09\u306eGRRM\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306e\u4e00\u90e8\uff08\u629c\u7c8b\uff09 <\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u7d50\u679c<\/h3>\n\n\n\n<p>SC-AFIR2 \u304a\u3088\u3073 RePATH \u8a08\u7b97\u306b\u3088\u3063\u3066\u767a\u898b\u3055\u308c\u305f\u69cb\u9020\u6570\u3092Tab.4 \u306b\u793a\u3057\u307e\u3059\u3002\u53cd\u5fdc\u7d4c\u8def\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5927\u70b9\u306e\u69cb\u9020\uff08path top, PTs\uff09\u3068\u9077\u79fb\u69cb\u9020\uff08transition state, TSs\uff09\u306e\u6570\u306e\u5408\u8a08\u304c\u767a\u898b\u3055\u308c\u305f\u53cd\u5fdc\u7d4c\u8def\u306e\u6570\u3067\u3059\u3002<\/p>\n\n\n\n<div style=\"height:40px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Tab.4 \u767d\u91d1\u30b9\u30e9\u30d6\u4e0a\u306eMCH\u306e\u8131\u6c34\u7d20\u53cd\u5fdc\u306eSC-AFIR2 \u304a\u3088\u3073<br> RePATH \u8a08\u7b97\u306b\u304a\u3044\u3066\u767a\u898b\u3055\u308c\u305f\u5e73\u8861\u69cb\u9020\uff08equilibriums, EQs\uff09, <br>\u53cd\u5fdc\u7d4c\u8def\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5927\u70b9\u306e\u69cb\u9020\uff08path top, PTs\uff09<br>\u304a\u3088\u3073\u9077\u79fb\u69cb\u9020\uff08transition states, TSs\uff09\u306e\u6570<\/p>\n\n\n\n<center class=\"news__maincontents\">\n<table>\n<tbody><tr><td><\/td><td colspan=\"2\">MCH\u8131\u6c34\u7d20\u53cd\u5fdc<\/td><\/tr>\n<tr><td><\/td><td>SC-AFIR<\/td><td>RePATH<\/td><\/tr>\n<tr><td>EQs<\/td><td>414<\/td><td>1060<\/td><\/tr>\n<tr><td>PTs<\/td><td>245<\/td><td>725<\/td><\/tr>\n<tr><td>TSs<\/td><td>163<\/td><td>481<\/td><\/tr>\n<\/tbody><\/table>\n<\/center>\n\n\n\n<div style=\"height:50px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p>\u30fbSC-AFIR2\u3067\u5f97\u3089\u308c\u305f\u5e73\u8861\u69cb\u9020\u3092\u5206\u985e\u3057\u3001\u5404\u7d44\u6210\u3067\u306e\u6700\u5b89\u5b9a\u69cb\u9020\u3092\u62bd\u51fa\u3057\u307e\u3057\u305f\u3002\u62bd\u51fa\u3057\u305f\u69cb\u9020\u306f\u5168\u90e8\u306737\u7d44\u6210\u3042\u3063\u305f\u305f\u3081\u3001Tab. 5\u306b\u306f \u6c34\u7d20H*\u304c\u8131\u96e2\u3059\u308b\u69cb\u9020\u306e\u3046\u3061\u4e3b\u8981\u306a\u69cb\u9020\u3092\u3001C<sub>7<\/sub>H<sub>7<\/sub>*+7H* \u3092\u57fa\u6e96\u3068\u3057\u305f\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u3068\u3082\u306b\u793a\u3057\u307e\u3057\u305f\u3002<br>\u30fbTab . 5 \u306b\u793a\u3057\u305f\u3088\u3046\u306b\u3001\u6c34\u7d20\uff08H*\uff09 \u304c 1\u3064\u8131\u96e2\u3057\u305f\u69cb\u9020\u304b\u3089\u6700\u5927\u3067 7\u3064\u306eH*\u304c\u8131\u96e2\u3057\u305f\u53cd\u5fdc\u7d4c\u8def\u3092\u5f97\u307e\u3057\u305f\u3002<br>\u30fbMCH\u304b\u30896\u3064\u306eH*\u304c\u8131\u96e2\u3057\u3066\u3001\u30c8\u30eb\u30a8\u30f3\uff08TOL\uff09\u3068\u306a\u308b\u8131\u6c34\u7d20\u53cd\u5fdc\u7d4c\u8def\uff08Tab.5 (g)\uff09\u3092\u81ea\u52d5\u63a2\u7d22\u3057\u307e\u3057\u305f\u3002<br>\u30fbNEB\u8a08\u7b97\u306a\u3069\u3067\u306f\u691c\u8a0e\u304c\u96e3\u3057\u3044\u3001C<sub>7<\/sub>H<sub>13<\/sub>* + H* \u2192 C<sub>7<\/sub>H<sub>11<\/sub>*+ 3H*\u306e\u3088\u3046\u306a\u6c34\u7d20\u304c\u4e00\u5ea6\u306b2\u3064\u629c\u3051\u308b\u53cd\u5fdc\u7d4c\u8def\u3082\u767a\u898b\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<div style=\"height:40px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p class=\"has-text-align-center\" style=\"font-size:12px\">Tab.5 \u767d\u91d1\u89e6\u5a92\u8868\u9762\u4e0a\u3067\u306e MCH\u306e\u8131\u6c34\u7d20\u53cd\u5fdc\u7d4c\u8def\u3067\u767a\u898b\u3055\u308c\u305f<br>\u4e3b\u8981\u306a\u69cb\u9020\uff08\u8131\u96e2\u3057\u305f\u6c34\u7d20H*\u3092\u8d64\u304f\u8272\u4ed8\u3051\uff09\u3068<br>\u305d\u306e\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc[kJ\/mol]\uff087\u3064\u306e\u6c34\u7d20H*\u304c\u8131\u96e2\u3057\u305f\u69cb\u9020\uff08h\uff09\u3092\u57fa\u6e96\uff09<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"567\" height=\"187\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf17.png\" alt=\"\" class=\"wp-image-1863\" style=\"width:494px;height:auto\"\/><\/figure>\n\n\n\n<div style=\"height:40px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h2 class=\"wp-block-heading\">\u307e\u3068\u3081<\/h2>\n\n\n\n<p>\u767d\u91d1\u30b9\u30e9\u30d6\u4e0a\u3067\u306e 1) CO\u9178\u5316\u53cd\u5fdc \u304a\u3088\u3073 2) MCH\u8131\u6c34\u7d20\u53cd\u5fdc\u3092GRRM20 with Matlantis \u3092\u7528\u3044\u3066 SC-AFIR\u304a\u3088\u3073 SC-AFIR2\u306b\u3088\u308b\u53cd\u5fdc\u7d4c\u8def\u81ea\u52d5\u63a2\u7d22\u3068\u53cd\u5fdc\u7d4c\u8def\u7de9\u548c\u8a08\u7b97\uff08RePATH\uff09\u3092\u5b9f\u884c\u3057\u307e\u3057\u305f\u3002<br><\/p>\n\n\n\n<p>\u30fb\u767d\u91d1\u89e6\u5a92\u8868\u9762\u4e0a\u306e\u4e00\u9178\u5316\u70ad\u7d20\u306e\u9178\u5316\u53cd\u5fdc\u306b\u3064\u3044\u3066SIESTA\u3092\u7528\u3044\u305fGRRM\u8a08\u7b97\u306b\u3088\u308b\u5148\u884c\u7814\u7a76\u3068\u6bd4\u8f03\u3057\u305f\u3068\u3053\u308d\u3001\u540c\u7b49\u306e\u53cd\u5fdc\u7d4c\u8def\u3092\u5f97\u308b\u3053\u3068\u304c\u3067\u304d\u3001\u540c\u7a0b\u5ea6\u306e\u7cbe\u5ea6\u3092\u6709\u3057\u3066\u3044\u308b\u3053\u3068\u3092\u793a\u3057\u307e\u3057\u305f\u3002<br>\u30fb\u4eca\u56de\u306e\u7d50\u679c\u3067\u306f\u3001\u5148\u884c\u7814\u7a76\u306b\u304a\u3051\u308b OC-OO \u4e2d\u9593\u4f53\u306f\u672a\u767a\u898b\u3068\u306a\u308a\u3001\u5148\u884c\u7814\u7a76\u306e\u5b8c\u5168\u518d\u73fe\u3068\u306f\u306a\u308a\u307e\u305b\u3093\u3067\u3057\u305f\u304c\u3001\u5148\u884c\u7814\u7a76\u306b\u304a\u3044\u3066\u8a18\u8f09\u306e\u306a\u304b\u3063\u305f C* + 3O*\u4e2d\u9593\u4f53\u3092\u767a\u898b\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u30fb\u767d\u91d1\u89e6\u5a92\u8868\u9762\u4e0a\u306e\u30e1\u30c1\u30eb\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\uff08MCH\uff09\u306e\u8131\u6c34\u7d20\u904e\u7a0b\u306e\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u65bd\u3057\u3001MCH\u304b\u30896\u3064\u306e\u6c34\u7d20\u3092\u53d6\u308a\u51fa\u3057\u3066\u30c8\u30eb\u30a8\u30f3\u3068\u306a\u308b\u53cd\u5fdc\u3092\u542b\u3080\u30011\u3064\u304b\u30897\u3064\u306e\u6c34\u7d20\u306e\u8131\u96e2\u53cd\u5fdc\u7d4c\u8def\u3092\u5f97\u308b\u3053\u3068\u304c\u3067\u304d\u3001\u6c34\u7d20\u30ad\u30e3\u30ea\u30a2\u3068\u3057\u3066\u306e\u6d3b\u7528\u304c\u898b\u8fbc\u307e\u308c\u308bMCH\u306e\u8131\u6c34\u7d20\u89e6\u5a92\u691c\u8a0e\u306b\u304a\u3044\u3066GRRM20 with Matlantis \u304c\u6709\u52b9\u306a\u30c4\u30fc\u30eb\u3067\u3042\u308b\u3053\u3068\u3092\u793a\u3057\u307e\u3057\u305f\u3002<br>\u30fb\u5f93\u6765\u306eNEB\u6cd5\u3084String\u6cd5\u3067\u306f\u63a2\u7d22\u306e\u96e3\u3057\u3044\u3001\u6c34\u7d20\u304c\u4e00\u5ea6\u306b2\u3064\u629c\u3051\u308b\u53cd\u5fdc\u7d4c\u8def\u3082\u767a\u898b\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p><\/p>\n\n\n\n<div style=\"height:39px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>\u53c2\u8003\u6587\u732e<\/strong><\/h2>\n\n\n\n<p>[1] K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, S. Maeda, Phys.Chem.Chem.Phys., 21, 14366(2019)<a href=\"https:\/\/www.eneos-rd.com\/research\/carbon-neutral\/dmch.html\" rel=\"nofollow noopener\" target=\"_blank\"><br><\/a>[2] Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A. Persson<br>[3] Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, S. Maeda, J. Phys. Chem. A, 119, 11641(2015)<br>[4] Y. Sumiya, S. Maeda, Chem. Lett., 49, 553(2020)<br>[5] S. Maeda, Y. Harabuchi, Comput. Mol. Sci., 11, e1538(2021)<br>[6] C. Choi, R. Elber, J. Chem. Phys., 94, 751(1991)<br>[7] P. Y. Ayala, H. B. Schlegel, J. Chem. Phys., 107, 375(1997)<br>[8] <a href=\"https:\/\/www.eneos-rd.com\/research\/carbon-neutral\/dmch.html\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.eneos-rd.com\/research\/carbon-neutral\/dmch.html<\/a><br>[9] S. Maeda, T. Taketsugu, K. Morokuma, J. Comput. Chem. 35, 166 (2014)<\/p>\n","protected":false},"featured_media":2069,"template":"","meta":{"_acf_changed":false},"calculation_category":[44,11],"class_list":["post-2065","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-reaction-pathway-exploration","calculation_category-catalysts"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/2065","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\/2069"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=2065"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=2065"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}