{"id":73,"date":"2012-06-01T11:55:32","date_gmt":"2012-06-01T17:55:32","guid":{"rendered":""},"modified":"2013-10-26T06:17:16","modified_gmt":"2013-10-25T21:17:16","slug":"%e3%83%ab%e3%83%81%e3%83%ab%e5%9e%8b-101-tio2-%ef%bc%8d%e6%b0%b4%e7%95%8c%e9%9d%a2%e3%81%ae%e7%ac%ac%e4%b8%80%e5%8e%9f%e7%90%86%e5%88%86%e5%ad%90%e5%8b%95%e5%8a%9b%e5%ad%a6%e3%82%b7%e3%83%9f","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=73","title":{"rendered":"\u30eb\u30c1\u30eb\u578b (101) TiO2 \uff0d\u6c34\u754c\u9762\u306e\u7b2c\u4e00\u539f\u7406\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3000TiO2_water_md"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>TiO<sub>2<\/sub> (101)\u9762\u3068\u6c34\u306e\u754c\u9762\u69cb\u9020\u306e\u7b2c\u4e00\u539f\u7406\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u884c\u3059\u308b\u3002<\/p>\n<p>TiO<sub>2<\/sub>\u306b\u306f\u30eb\u30c1\u30eb\u578b\u3001\u30a2\u30ca\u30bf\u30fc\u30bc\u578b\u3001\u30d6\u30eb\u30c3\u30ab\u30a4\u30c8\u578b\u306a\u3069\u306e\u7d50\u6676\u69cb\u9020\u304c\u77e5\u3089\u308c\u3066\u3044\u308b\u304c\u3001\u5149\u89e6\u5a92\u3068\u3057\u3066\u5229\u7528\u3055\u308c\u308b\u306e\u306f\u30a2\u30ca\u30bf\u30fc\u30bc\u578b\u304c\u591a\u3044\u3002\u305d\u3053\u3067\u3001\u672c\u89e3\u6790\u306b\u304a\u3044\u3066\u3082\u754c\u9762\u306eTiO<sub>2<\/sub>\u5074\u306f\u30a2\u30ca\u30bf\u30fc\u30bc\u578b\u3092\u63a1\u7528\u3059\u308b\u3002\u3055\u3089\u306b\u30a2\u30ca\u30bf\u30fc\u30bc\u578bTiO<sub>2<\/sub>\u306f(101)\u9762\u304c\u5b89\u5b9a\u3067\u3042\u308b\u3068\u3055\u308c\u3066\u3044\u308b\u306e\u3067\u3001\u672c\u89e3\u6790\u3067\u3082(101)\u9762\u3068\u6c34\u754c\u9762\u306e\u30e2\u30c7\u30eb\u3092\u63a1\u7528\u3059\u308b\u3002TiO<sub>2<\/sub>\u8868\u9762\u306f\u3001\u30a2\u30ca\u30bf\u30fc\u30bc\u578bTiO<sub>2<\/sub>\u306e\u5358\u4f4d\u30e6\u30cb\u30c3\u30c8\u306e<em>a<\/em>\u8ef8\u3068<em>c<\/em>\u8ef8\u30923\u500d\u3068\u3057\u305f\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3092\u4f5c\u6210\u3057\u3001(101)\u9762\u3092\u5207\u308a\u51fa\u3059\u3053\u3068\u306b\u3088\u3063\u3066\u4f5c\u6210\u3057\u305f\u3002\u6c34\u5206\u5b50\u306f61\u500b\u3068\u3057\u3001\u6c34\u306e\u5bc6\u5ea6\u304c1g\/cm<sup>3<\/sup>\u3068\u306a\u308b\u3088\u3046\u306b<em>c<\/em>\u8ef8\u306e\u9577\u3055\u3092\u8abf\u6574\u3057\u305f\u3002\u7d50\u679c\u5f97\u3089\u308c\u305f\u7cfb\u306e\u683c\u5b50\u5b9a\u6570\u306f\u3001<em>a<\/em>\u8ef8\u304c11.45 &Aring;, <em>b<\/em>\u8ef8\u304c10.48 &Aring;, <em>c<\/em>\u8ef8\u304c27.73 &Aring;\u3067\u3042\u308b\u3002\u305f\u3060\u3057\u3001\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u306e\u5143\u3068\u306a\u3063\u305f\u7d50\u6676\u306e\u683c\u5b50\u5b9a\u6570\u306f\u3001\u3042\u3089\u304b\u3058\u3081\u6700\u9069\u5316\u3057\u305f\u5024\u3092\u63a1\u7528\u3057\u305f\u3002\u4e0b\u56f3\u306b\u3001\u4f5c\u6210\u3057\u305f\u30e2\u30c7\u30eb\u3092\u56f3\u793a\u3059\u308b\u3002\u5408\u8a08291\u539f\u5b50\uff08TiO<sub>2<\/sub> 108\u539f\u5b50\u3001H<sub>2<\/sub>O 183\u539f\u5b50\uff09\u304b\u3089\u306a\u308b\u7cfb\u3067\u3042\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i73_1.png\" style=\"width: 232px; height: 214px;\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u5229\u7528\u6a5f\u80fd\uff1a\u3000\u5b9a\u6e29\u5206\u5b50\u52d5\u529b\u5b66<\/p>\n<p>&nbsp;<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>\u5730\u7403\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u30fc<\/p>\n<p>\u4e26\u5217\u6570\uff1a16\u4e26\u5217<\/p>\n<p>&nbsp;<\/p>\n<p>CPU:<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<table border=\"1\" cellpadding=\"1\" cellspacing=\"1\" style=\"width: 500px;\">\n<thead>\n<tr>\n<th scope=\"col\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr>\n<td>\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/td>\n<td>\n\t\t\t\t\u8907\u6570\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/td>\n<td>\n\t\t\t\t1MD\u30b9\u30c6\u30c3\u30d7\u3042\u305f\u308a 240\u79d2\u7a0b\u5ea6<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/td>\n<td>\n\t\t\t\t\u7d76\u7e01\u4f53\uff0d\u6db2\u4f53\u754c\u9762<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u5468\u671f\u6027<\/td>\n<td>\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7d44\u6210<\/td>\n<td>\n\t\t\t\tTiO<sub>2<\/sub> : 108\u539f\u5b50 H<sub>2<\/sub>O : 61\u5206\u5b50 \u8a08 291\u539f\u5b50<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/td>\n<td>\n\t\t\t\t<em>a<\/em> =11.45 &Aring;<br \/>\n\t\t\t\t<em>b<\/em> = 10.48&Aring;<br \/>\n\t\t\t\t<em>c<\/em> = 27.73 &Aring;<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/td>\n<td>\n\t\t\t\t\u76f4\u65b9<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/td>\n<td>\n\t\t\t\tTi_ggapbe_us_02.pp<br \/>\n\t\t\t\tO_ggapbe_us_02.pp<br \/>\n\t\t\t\tH_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u78c1\u6027<\/td>\n<td>\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/td>\n<td>\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>k<\/strong>\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/td>\n<td>\n\t\t\t\t&Gamma;\u70b9\u306e\u307f<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/td>\n<td>\n\t\t\t\tlm+msd&rarr;rmm3<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/td>\n<td>\n\t\t\t\tbroyden2 amix=0.6<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/td>\n<td>\n\t\t\t\t1e-8 3\u56de<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/td>\n<td>\n<p>\u5206\u5b50\u52d5\u529b\u5b66\u306e\u8a2d\u5b9a<br \/>\n\t\t\t\t\t\u3000\u6e29\u5ea6\uff1a300K<br \/>\n\t\t\t\t\t\u3000\u6642\u9593\u523b\u307f\uff1a0.7 fs<\/p>\n<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t&nbsp;<\/td>\n<td>\n\t\t\t\t&nbsp;<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u8a08\u7b97\u7d50\u679c<\/li>\n<\/ul>\n<p>\u6e29\u5ea6\u306f\u3001\u6700\u521d\u306f400K\u3068\u3057\u3001\u3042\u308b\u7a0b\u5ea6\u5e73\u8861\u5316\u304c\u5f97\u3089\u308c\u305f\u306e\u3061\u306f300K\u3068\u3057\u305f\u3002\u6e29\u5ea6\u304a\u3088\u3073\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb\u3092\u4e0b\u56f3\u306b\u793a\u3059\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i73_2.png\" \/><\/p>\n<p class=\"rtecenter\">&nbsp;<\/p>\n<p>\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u7d50\u679c\u3001\u754c\u9762\u4ed8\u8fd1\u306e\u6c34\u5206\u5b50\u306e\u9178\u7d20\u539f\u5b50\u306fTi<sub>5c<\/sub>\u3068\u7d50\u5408\u3057\u30012\u3064\u3042\u308b\u6c34\u7d20\u539f\u5b50\u306e\u3046\u3061\u306e1\u3064\u306fO<sub>2c<\/sub>\u3068\u6c34\u7d20\u7d50\u5408\u3059\u308b\u3053\u3068\u3001\u307e\u305f\u305d\u306e\u69cb\u9020\u304c300K\u3067\u5b89\u5b9a\u306b\u4fdd\u305f\u308c\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u305f\u3002\u3053\u308c\u306f\u5358\u4e00\u6c34\u5206\u5b50\u306e\u69cb\u9020\u6700\u9069\u5316\u8a08\u7b97\u304b\u3089\u3082\u4e88\u60f3\u3055\u308c\u3066\u3044\u308b\u69cb\u9020\u3067\u3042\u308b\u3002\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u6700\u5f8c\u306e2 ps \u307b\u3069\u3092\u5229\u7528\u3057\u3066\u5f97\u3089\u308c\u305f\u6c34\u306e2\u4f53\u5206\u5e03\u95a2\u6570\u3092\u4e0b\u56f3\u306b\u5831\u544a\u3059\u308b\u3002\u901a\u5e38\u306e\u6c34\u306e2\u4f53\u5206\u5e03\u95a2\u6570\u3068\u307b\u307c\u540c\u3058\u632f\u308b\u821e\u3044\u3067\u3042\u308b\u3053\u3068\u304c\u5206\u304b\u308b\u3002<\/p>\n<p class=\"rtecenter\">&nbsp;<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i73_3.png\" \/><\/p>\n<p>\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\uff1a\u3000md\/TiO2_water<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 TiO2 (101)\u9762\u3068\u6c34\u306e\u754c\u9762\u69cb\u9020\u306e\u7b2c\u4e00\u539f\u7406\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u884c\u3059\u308b\u3002 TiO2\u306b\u306f\u30eb\u30c1\u30eb\u578b\u3001\u30a2\u30ca\u30bf\u30fc\u30bc\u578b\u3001\u30d6\u30eb\u30c3\u30ab\u30a4\u30c8\u578b\u306a\u3069\u306e\u7d50\u6676\u69cb\u9020\u304c\u77e5\u3089\u308c\u3066\u3044\u308b\u304c\u3001\u5149\u89e6\u5a92\u3068\u3057\u3066\u5229\u7528\u3055\u308c\u308b\u306e\u306f\u30a2\u30ca\u30bf\u30fc\u30bc\u578b\u304c\u591a\u3044\u3002 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=73\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":50,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[119],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/73"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=73"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/73\/revisions"}],"predecessor-version":[{"id":274,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/73\/revisions\/274"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=73"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=73"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=73"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}