{"id":131,"date":"2012-06-22T17:24:30","date_gmt":"2012-06-22T08:24:30","guid":{"rendered":""},"modified":"2013-10-26T06:11:53","modified_gmt":"2013-10-25T21:11:53","slug":"%e6%b0%b4%e4%b8%ad%e3%81%ab%e3%81%8a%e3%81%91%e3%82%8bnacl%e8%a7%a3%e9%9b%a2%e3%81%aeblue-moon%e3%82%b7%e3%83%9f%e3%83%a5%e3%83%ac%e3%83%bc%e3%82%b7%e3%83%a7%e3%83%b3-bm_h2o_nacl","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=131","title":{"rendered":"\u6c34\u4e2d\u306b\u304a\u3051\u308bNaCl\u89e3\u96e2\u306eblue moon\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3 BM_H2O_NaCl"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u6c34\u306e\u4e2d\u3067\u5869\u5316\u30ca\u30c8\u30ea\u30a6\u30e0(NaCl)\u5206\u5b50\u304c\u89e3\u96e2\u3059\u308b\u305f\u3081\u306b\u5fc5\u8981\u306a\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a08\u7b97\u3057\u3001NaCl\u304c\u3069\u306e\u3088\u3046\u306b\u89e3\u96e2\u3057\u3066\u3044\u304f\u304b\u3092blue moon\u6cd5\u306b\u3088\u3063\u3066\u3057\u3089\u3079\u308b\u3002<\/p>\n<p>NaCl\u306e\u3088\u3046\u306a\u30a2\u30eb\u30ab\u30ea\u30cf\u30e9\u30a4\u30c9\u304c\u89e3\u96e2\u3059\u308b\u969b\u306b\u306f\u3001\u6b21\u306e\u3088\u3046\u306a\u904e\u7a0b\u3092\u7d4c\u308b\u3068\u8a00\u308f\u308c\u3066\u3044\u308b\u3002<\/p>\n<p>Contact Ion Pair (CIP) &hArr; Solvent Separated Ion Pair (SSIP) &hArr; Free Ions (FI)<\/p>\n<p>Contact Ion Pair (CIP)\u3068\u306f\u3001\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u3068\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u306f\u96a3\u63a5\u3057\u3001\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u306e\u5468\u308a\u306b\u306f\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u3068\u6c34\u5206\u5b50\u306e\u9178\u7d20\u539f\u5b50\u304c\u3001\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u306e\u5468\u308a\u306b\u306f\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u3068\u6c34\u5206\u5b50\u306e\u6c34\u7d20\u539f\u5b50\u304c\u5b58\u5728\u3059\u308b\u3088\u3046\u306a\u69cb\u9020\u3092\u3068\u308b\u72b6\u614b\u306e\u3053\u3068\u3067\u3042\u308b\u3002\u30ab\u30c1\u30aa\u30f3\u539f\u5b50-\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u9593\u306e\u8ddd\u96e2\u304c\u96e2\u308c\u3066\u3044\u304f\u3068\u3001\u9593\u306b\u6c34\u5206\u5b50\u304c\u5165\u308a\u8fbc\u307f\u3001\u30ab\u30c1\u30aa\u30f3\u539f\u5b50-\u6c34\u5206\u5b50-\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u3068\u3044\u3046\u3001\u6bd4\u8f03\u7684\u8907\u96d1\u306a\u8907\u5408\u4f53\u304c\u5b89\u5b9a\u306b\u5b58\u5728\u3059\u308b\u3068\u8003\u3048\u3089\u308c\u3066\u3044\u308b\u3002\u3053\u308c\u3092\u3001Solvent Separated Ion Pair (SSIP)\u3068\u547c\u3076\u3002CIP\u3068SSIP\u306e\u9593\u306b\u306f\u3042\u308b\u7a0b\u5ea6\u306e\u969c\u58c1\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u5b58\u5728\u3059\u308b\u3001\u3059\u306a\u308f\u3061CIP\u304b\u3089SSIP\u3078\u81f3\u308b\u904e\u7a0b\u306factivated process\u3067\u3042\u308b\u3068\u8003\u3048\u3089\u308c\u3066\u3044\u308b\u3002\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u3068\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u9593\u306e\u8ddd\u96e2\u304c\u3055\u3089\u306b\u96e2\u308c\u3066\u3044\u304f\u3068\u3001\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u3068\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u306e\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306f\u307b\u307c\u76f8\u95a2\u304c\u7121\u304f\u306a\u308a\u3001Free Ions\u3068\u306a\u308b\u3002\u672c\u4f8b\u984c\u3067\u306f\uff0c\u3053\u306e\u3088\u3046\u306a\u89e3\u96e2\u306e\u904e\u7a0b\u3092\u3001\u30a2\u30cb\u30aa\u30f3\u539f\u5b50-\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u9593\u306e\u8ddd\u96e2\u3092\u62d8\u675f\u3057\u305f\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u65bd\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u89e3\u6790\u3059\u308b\u3002<\/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>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=\"2\" cellpadding=\"0\" cellspacing=\"0\" width=\"434\">\n<colgroup>\n<col \/>\n<col \/>\n\t<\/colgroup>\n<thead>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\" style=\"width: 251px;\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr height=\"34\">\n<th height=\"53\" rowspan=\"2\" scope=\"row\" style=\"height: 53px; width: 184px;\">\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u62d8\u675f\u6761\u4ef6\u3064\u304d\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\t\u62d8\u675f\u6761\u4ef6\u9010\u6b21\u5909\u66f4\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t16\u30d0\u30f3\u30c9\u4e26\u5217<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1 MD\u30b9\u30c6\u30c3\u30d7\u3042\u305f\u308a30\u79d2\u7a0b\u5ea6<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u6db2\u4f53<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u5468\u671f\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr height=\"23\">\n<th height=\"23\" scope=\"row\" style=\"height: 23px; width: 184px;\">\n\t\t\t\t\u7d44\u6210<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tH<sub>2<\/sub>O \u5206\u5b5064\u500b Na 1\u500b Cl 1\u500b<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\ta = 12.416 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u7acb\u65b9<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"73\" rowspan=\"4\" scope=\"row\" style=\"height: 73px; width: 184px;\">\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tCl_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\tH_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\tNa_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u78c1\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t&Gamma;\u70b9\u306e\u307f<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tlm+msd&rarr;rmm<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tbroyden2, amix 0.4<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1e-9 1\u56de<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"91\" rowspan=\"4\" scope=\"row\" style=\"height: 91px; width: 184px;\">\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tblue moon\u6cd5\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u6e29\u5ea6\uff1a300K<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u53cd\u5fdc\u5ea7\u6a19\uff1aNa-Cl\u9593\u306e\u8ddd\u96e2<\/td>\n<\/tr>\n<tr height=\"37\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u53cd\u5fdc\u5ea7\u6a19\u306e\u5909\u5316\u306e\u3055\u305b\u65b9\uff1a6,000 MD\u30b9\u30c6\u30c3\u30d7\u306b\u3064\u304d0.2 &Aring;\u9577\u304f\u3059\u308b<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tchemical_reaction\/H2O64_NaCl_bm<\/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>\u672c\u8a08\u7b97\u306b\u3088\u3063\u3066\u5f97\u3089\u308c\u308b\u30ab\u30c1\u30aa\u30f3\u539f\u5b50\u2015\u30a2\u30cb\u30aa\u30f3\u539f\u5b50\u9593\u306e\u8ddd\u96e2\u3068\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u306e\u95a2\u4fc2\u3092\u4e0b\u56f3\u306b\u793a\u3059\u3002\u307e\u305a\u3001\u7d50\u6676\u306e\u6700\u8fd1\u63a5\u539f\u5b50\u9593\u8ddd\u96e2\u306b\u76f8\u5f53\u3059\u308b\u4f4d\u7f6e\uff08<em>r<\/em><sub>NaCl<\/sub>=2.8 &Aring;\u7a0b\u5ea6\uff09\u306b\u6e96\u5b89\u5b9a\u72b6\u614b\u304c\u5b58\u5728\u3059\u308b\u304c\u3001\u3053\u308c\u306fCIP\u304c\u5f97\u3089\u308c\u3066\u3044\u308b\u3053\u3068\u3092\u53cd\u6620\u3057\u3066\u3044\u308b\u3002\u307e\u305f\u3001CIP\u304b\u3089\u30a2\u30eb\u30ab\u30ea\u30cf\u30e9\u30a4\u30c9\u3092\u5f15\u304d\u96e2\u3059\u306b\u306f\u969c\u58c1\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u5b58\u5728\u3059\u308b\u3053\u3068\u304c\u5206\u304b\u308b\u3002\u3055\u3089\u306b\uff0c 5 &Aring;\u7a0b\u5ea6\u306e\u4f4d\u7f6e\u306b\u6b21\u306e\u6e96\u5b89\u5b9a\u72b6\u614b\u304c\u3042\u308b\u304c\u3001\u3053\u308c\u306fSSIP\u304c\u5f97\u3089\u308c\u3066\u3044\u308b\u3053\u3068\u3092\u53cd\u6620\u3057\u3066\u3044\u308b\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i131_1.png\" \/><\/p>\n<p>\u6b21\u306b\u3001<em>r<\/em><sub>NaCl<\/sub>\u304c2.8&Aring;\u306e\u5834\u5408\u30684.8&Aring;\u306e\u5834\u5408\u306e\u539f\u5b50\u914d\u7f6e\u3092\u793a\u3059\u3002<\/p>\n<p>\u30102.8 &Aring;\u306e\u30b1\u30fc\u30b9\u3011<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i131_2.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u30104.8 &Aring;\u306e\u30b1\u30fc\u30b9\u3011<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i131_3.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>2.8&Aring;\u306e\u30b1\u30fc\u30b9\u3067\u306f\u3001\u30ca\u30c8\u30ea\u30a6\u30e0\u539f\u5b50\u3068\u5869\u7d20\u539f\u5b50\u304c\u96a3\u63a5\u3057\u3066\u304a\u308a\u3001\u307e\u305f\u30ca\u30c8\u30ea\u30a6\u30e0\u306e\u5468\u308a\u306b\u306f\u6c34\u5206\u5b50\u306e\u9178\u7d20\u539f\u5b50\u304c\u3001\u5869\u7d20\u539f\u5b50\u306e\u5468\u308a\u306b\u306f\u6c34\u5206\u5b50\u306e\u6c34\u7d20\u539f\u5b50\u304c\u5b58\u5728\u3057\u3066\u3044\u308b\u69d8\u5b50\u304c\u7406\u89e3\u3067\u304d\u308b\u3002\u3053\u306e\u3088\u3046\u306a\u69cb\u9020\u306f\u3001CIP\u306e\u539f\u5b50\u914d\u7f6e\u3068\u3057\u3066\u8003\u3048\u3089\u308c\u3066\u3044\u308b\u3082\u306e\u3067\u3042\u308b\u3002\u4ed6\u65b94.8&Aring;\u306e\u30b1\u30fc\u30b9\u3092\u898b\u308b\u3068Na\uff0cCl\u306f\u305d\u308c\u305e\u308c\u6c34\u5206\u5b50\u306b\u56f2\u307e\u308c\u3066\u3044\u308b\u304c\u3001\u305d\u306e\u5185\u306e1\u3064\u306e\u6c34\u5206\u5b50\u306f\u9178\u7d20\u304c\u30ca\u30c8\u30ea\u30a6\u30e0\u306b\u7d50\u5408\u3057\u3001\u307e\u305f\u6c34\u7d20\u304c\u5869\u7d20\u306b\u6c34\u7d20\u7d50\u5408\u3057\u305f\u72b6\u614b\u3068\u306a\u3063\u3066\u3044\u308b\u3002\u3053\u306e\u3001\u30ca\u30c8\u30ea\u30a6\u30e0-\u6c34\u5206\u5b50-\u5869\u7d20\u3068\u3044\u3046\u8907\u5408\u4f53\u306f\u3001SSIP\u306e\u69cb\u9020\u3067\u3042\u308b\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 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