{"id":140,"date":"2012-06-22T19:15:28","date_gmt":"2012-06-22T10:15:28","guid":{"rendered":""},"modified":"2013-10-26T06:06:28","modified_gmt":"2013-10-25T21:06:28","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%e6%b0%b4%e5%88%86%e5%ad%90%e8%a7%a3%e9%9b%a2%e3%81%aeblue-moon%e3%82%b7%e3%83%9f%e3%83%a5%e3%83%ac","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=140","title":{"rendered":"\u30eb\u30c1\u30eb\u578b (101) TiO2 \uff0d\u6c34\u754c\u9762\u306e\u6c34\u5206\u5b50\u89e3\u96e2\u306eblue moon\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3 TiO2_water_bm"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

TiO2<\/sub>-\u6c34\u754c\u9762\u306b\u304a\u3051\u308b\u6c34\u5206\u5b50\u306e\u89e3\u96e2\u3092\u89e3\u6790\u3059\u308b\u305f\u3081\u306b\u3001bluemoon\u6cd5\u306b\u3088\u308b\u89e3\u6790\u3092\u5b9f\u65bd\u3059\u308b\u3002Bluemoon\u6cd5\u3068\u306f\u3001\u5316\u5b66\u53cd\u5fdc\u306b\u304a\u3051\u308b\u53cd\u5fdc\u5ea7\u6a19\u3092\u62d8\u675f\u3057\u305f\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u884c\u3046\u3053\u3068\u306b\u3088\u3063\u3066\u5316\u5b66\u53cd\u5fdc\u306e\u89e3\u6790\u3092\u884c\u3046\u624b\u6cd5\u3067\u3042\u308b\u3002\u672c\u89e3\u6790\u3067\u306f\u3001\u53cd\u5fdc\u5ea7\u6a19\u3068\u3057\u3066\u8868\u9762\u306eTi5c<\/sub>\u3068\u30bf\u30fc\u30b2\u30c3\u30c8\u6c34\u5206\u5b50\u306e\u9178\u7d20\u539f\u5b50\u9593\u8ddd\u96e2s1<\/sub>\u3068\u8868\u9762\u306eO2c<\/sub>\u539f\u5b50\u3068\u30bf\u30fc\u30b2\u30c3\u30c8\u6c34\u5206\u5b50\u306e\u6c34\u7d20\u539f\u5b50\u9593\u306e\u8ddd\u96e2s2<\/sub>\u306e\u548c\u3092\u63a1\u7528\u3057\u305f\u3002s1<\/sub>\u304a\u3088\u3073s2<\/sub>\u306e\u5b9a\u7fa9\u3092\u4e0b\u56f3\u306b\u793a\u3059\u3002<\/p>\n

\"\"<\/p>\n

\u5b9f\u884c\u74b0\u5883<\/h3>\n

\u5730\u7403\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u30fc<\/p>\n

CPU:<\/p>\n

GPU:<\/p>\n

Memory:<\/p>\n

HDD:<\/p>\n

\u8a73\u7d30\u8aac\u660e<\/h3>\n\n\n\n\n\t<\/colgroup>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n\t\t\t\t\u9805\u76ee<\/th>\n\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n
\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n\n\t\t\t\t\u62d8\u675f\u6761\u4ef6\u4ed8\u304d\u5b9a\u6e29\u5206\u5b50\u52d5\u529b\u5b66<\/td>\n<\/tr>\n
\n\t\t\t\t\u62d8\u675f\u6761\u4ef6\u9010\u6b21\u5909\u66f4\u6a5f\u80fd<\/td>\n<\/tr>\n
\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n\n\t\t\t\t\u8907\u6570\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n
\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n\n\t\t\t\t16\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\t1MD\u30b9\u30c6\u30c3\u30d7\u3042\u305f\u308a 240\u79d2\u7a0b\u5ea6<\/td>\n<\/tr>\n
\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u7d76\u7e01\u4f53\uff0d\u6db2\u4f53\u754c\u9762<\/td>\n<\/tr>\n
\n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n
\n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\tTiO2<\/sub> : 108\u539f\u5b50 H2<\/sub>O : 61\u5206\u5b50 \u8a08 291\u539f\u5b50<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta =11.45 Å<\/td>\n<\/tr>\n
\n\t\t\t\tb = 10.48Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 27.73Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t\u76f4\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n\n\t\t\t\tTi_ggapbe_us_02.pp<\/td>\n<\/tr>\n
\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n
\n\t\t\t\tH_ggapbe_nc_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\t\u78c1\u6027<\/th>\n\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n
\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n
\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n\n\t\t\t\tΓ\u70b9\u306e\u307f<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tlm+msd→rmm3<\/td>\n<\/tr>\n
\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n\n\t\t\t\tbroyden2 amix=0.6<\/td>\n<\/tr>\n
\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n\n\t\t\t\t1e-8 3\u56de<\/td>\n<\/tr>\n
\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\t\u5206\u5b50\u52d5\u529b\u5b66\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n
\n\t\t\t\t  \u6e29\u5ea6\uff1a300K<\/td>\n<\/tr>\n
\n\t\t\t\t  \u6642\u9593\u523b\u307f\uff1a0.7 fs<\/td>\n<\/tr>\n
\n\t\t\t\t\u62d8\u675f\u6761\u4ef6\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n
\n\t\t\t\t\u3000\u62d8\u675f\u6761\u4ef6\uff1a2\u3064\u306e\u539f\u5b50\u9593\u8ddd\u96e2\u306e\u548c<\/td>\n<\/tr>\n
\n\t\t\t\t\u3000\u5909\u5316\u306e\u3055\u305b\u65b9\uff1a600MD\u30b9\u30c6\u30c3\u30d7\u306b1\u5ea60.2 Å\u3065\u3064\u77ed\u304f\u3059\u308b\u3002\u53cd\u5fdc\u5ea7\u6a19\u306e\u521d\u671f\u5024\u306f4.58 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\tchemical_reaction\/TiO2_water_bm<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n