{"id":75615,"date":"2023-11-28T10:00:58","date_gmt":"2023-11-28T01:00:58","guid":{"rendered":"https:\/\/www.waseda.jp\/inst\/research\/?p=75615"},"modified":"2023-11-28T09:20:34","modified_gmt":"2023-11-28T00:20:34","slug":"%e6%97%a9%e7%a8%b2%e7%94%b0%e5%a4%a7%e5%ad%a6%e3%81%a8%ef%bd%85%ef%bd%8e%ef%bd%85%ef%bd%8f%ef%bd%93%e7%a4%be%e3%81%a8%e3%81%ae%e5%8c%85%e6%8b%ac%e9%80%a3%e6%90%ba%e3%80%8c%e7%ac%ac51%e5%9b%9e","status":"publish","type":"post","link":"https:\/\/www.waseda.jp\/inst\/research\/news\/75615","title":{"rendered":"\u65e9\u7a32\u7530\u5927\u5b66\u3068\uff25\uff2e\uff25\uff2f\uff33\u793e\u3068\u306e\u5305\u62ec\u9023\u643a
\u30b7\u30fc\u30ba\u63a2\u7d22\u7814\u7a76\u6210\u679c\u304c\u300c\u7b2c51\u56de \u53ef\u8996\u5316\u60c5\u5831\u30b7\u30f3\u30dd\u30b8\u30a6\u30e0\u300d\u30d9\u30b9\u30c8\u30d7\u30ec\u30bc\u30f3\u30c6\u30fc\u30b7\u30e7\u30f3\u8cde \u53d7\u8cde"},"content":{"rendered":"

\u672c\u5b66\u3068\uff25\uff2e\uff25\uff2f\uff33\u682a\u5f0f\u4f1a\u793e\uff08\u4ee5\u4e0b\u300c\uff25\uff2e\uff25\uff2f\uff33\u300d\uff09\u306f\u3001\u6301\u7d9a\u53ef\u80fd\u306a\u672a\u6765\u793e\u4f1a\u5b9f\u73fe\u306b\u5411\u3051\u3066\u3001\u53cc\u65b9\u304c\u7d44\u7e54\u7684\u306b\u9023\u643a\u30fb\u5354\u529b\u3057\u3066\u30a4\u30ce\u30d9\u30fc\u30b7\u30e7\u30f3\u3092\u63a8\u9032\u3059\u308b\u5305\u62ec\u9023\u643a\u6d3b\u52d5\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u203b1<\/sup>\u3002<\/p>\n

2023\u5e748\u6708\u306b\u958b\u50ac\u3055\u308c\u305f\u300c\u7b2c51\u56de\u53ef\u8996\u5316\u60c5\u5831\u30b7\u30f3\u30dd\u30b8\u30a6\u30e0<\/a>\u203b2<\/sup>\u300d\u306b\u304a\u3044\u3066\u3001\u672c\u6d3b\u52d5\u3067\u53d6\u308a\u7d44\u3080\u30b7\u30fc\u30ba\u63a2\u7d22\u7814\u7a76\u306e\u6210\u679c\uff08\u984c\u76ee\uff1aPreFerred Potential\u306b\u3088\u308b\u6db2\u4f53Sn\u306b\u304a\u3051\u308b\u81ea\u5df1\u62e1\u6563\u3068\u6db2\u4f53\u69cb\u9020\u306e\u518d\u73fe\uff09\u3092\u672c\u5b66 \u5c0f\u6797 \u7531\u592e \u6c0f\uff08\u535a\u58eb\u5f8c\u671f\u8ab2\u7a0b\uff12\u5e74\uff09\u304b\u3089\u5831\u544a\u3057\u3001\u30d9\u30b9\u30c8\u30d7\u30ec\u30bc\u30f3\u30c6\u30fc\u30b7\u30e7\u30f3\u8cde\u3092\u53d7\u8cde\u3057\u307e\u3057\u305f\u3002\u672c\u30b7\u30f3\u30dd\u30b8\u30a6\u30e0\u306f\u3001\u7a2e\u3005\u306e\u5206\u91ce\u306b\u304a\u3051\u308b\u53ef\u8996\u5316\u60c5\u5831\u306b\u95a2\u3059\u308b\u7814\u7a76\u4ea4\u6d41\u3092\u6d3b\u767a\u306b\u884c\u3046\u3053\u3068\u306b\u3088\u308a\u3001\u53ef\u8996\u5316\u60c5\u5831\u306e\u5229\u7528\u6280\u8853\u3092\u5e83\u7bc4\u56f2\u306b\u767a\u5c55\u3055\u305b\u308b\u3053\u3068\u3092\u76ee\u7684\u3068\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n

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\uff5eMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u3088\u308b\u62e1\u6563\u6319\u52d5\u306e\u53ef\u8996\u5316\uff5e<\/h2>\n

MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u304a\u3044\u3066\u5fc5\u8981\u306a\u539f\u5b50\u9593\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u4e00\u7a2e\u3067\u3042\u308bNeural Network Potential(NNP)\u306f\u3001\u6a5f\u68b0\u5b66\u7fd2\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u9ad8\u3044\u7b2c\u4e00\u539f\u7406MD\u306e\u8a08\u7b97\u6642\u9593\u3092\u77ed\u7e2e\u3067\u304d\u307e\u3059\u3002\u8fd1\u5e74\u5831\u544a\u3055\u308c\u305fNNP\u306e\u4e00\u3064\u3067\u3042\u308bPreFerred Potential (PFP)\u306f\u300172\u5143\u7d20\u306e\u5e83\u3044\u8a08\u7b97\u5bfe\u8c61\u306eMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002\u3057\u304b\u3057\u3001PFP\u3092\u6db2\u4f53\u91d1\u5c5e\u306b\u9069\u7528\u3059\u308b\u969b\u306b\u5fc5\u8981\u306a\u8a08\u7b97\u6761\u4ef6\u3084\u8a08\u7b97\u7d50\u679c\u306e\u59a5\u5f53\u6027\u306f\u660e\u3089\u304b\u306b\u306a\u3063\u3066\u3044\u307e\u305b\u3093\u3002
\n\u672c\u7814\u7a76\u3067\u306f\u3001\u6700\u9069\u306a\u6570\u5bc6\u5ea6\u306e\u9078\u629e\u306b\u3088\u308aMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u4e0a\u3067\u5b9f\u969b\u306e\u6db2\u4f53\u69cb\u9020\u3092\u518d\u73fe\u3057\u3001\u62e1\u6563\u4fc2\u6570\u7b97\u51fa\u5024\u304c\u5b9f\u969b\u306e\u5024\u3092\u518d\u73fe\u3057\u3046\u308b\u3068\u7740\u60f3\u3057\u307e\u3057\u305f\u3002\u8a08\u7b97\u5bfe\u8c61\u306f\u81ea\u5df1\u62e1\u6563\u4fc2\u6570\u3068\u9759\u7684\u69cb\u9020\u56e0\u5b50\u306e\u6e2c\u5b9a\u4f8b\u304c\u5b58\u5728\u3059\u308b\u6db2\u4f53Sn\u3068\u3057\u3001\u6e2c\u5b9a\u5024\u3068MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u4e0a\u306e\u7b97\u51fa\u5024\u3068\u306e\u6bd4\u8f03\u3092\u901a\u3058\u3066\u8a08\u7b97\u6761\u4ef6\u3092\u78ba\u7acb\u3059\u308b\u3053\u3068\u3092\u7814\u7a76\u76ee\u7684\u3068\u3057\u307e\u3057\u305f\uff0e
\nMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306f\u3001\u6c4e\u7528\u539f\u5b50\u30ec\u30d9\u30eb\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u300cMatlantis™<\/a>\u300d\u203b4<\/sup>\u3092\u7528\u3044\u3066\u3001Sn\u539f\u5b50\u306e\u6570\u5bc6\u5ea6\u3092\u8907\u6570\u6761\u4ef6\u8a2d\u5b9a\u3057\u3001\u6db2\u4f53Sn\u306e\u81ea\u5df1\u62e1\u6563\u4fc2\u6570\u304a\u3088\u3073\u9759\u7684\u69cb\u9020\u56e0\u5b50()\u3092\u7b97\u51fa\u3057\u307e\u3057\u305f\u3002\u4eca\u56de\u3001Matlantis\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u9759\u7684\u69cb\u9020\u56e0\u5b50\u306e\u30d4\u30fc\u30af\u9ad8\u3055\u304c\u6700\u3082\u62e1\u6563\u4fc2\u6570\u7b97\u51fa\u5024\u306b\u652f\u914d\u7684\u306a\u7279\u6027\u3067\u3042\u308b\u3053\u3068\u3001\u7b97\u51fa\u3057\u305f\u9759\u7684\u69cb\u9020\u56e0\u5b50\u3092\u5b9f\u969b\u306e\u9759\u7684\u69cb\u9020\u56e0\u5b50\u306e\u7b2c\u4e00\u30d4\u30fc\u30af\u9ad8\u3055\u3092\u5408\u308f\u305b\u308b\u69d8\u306b\u6570\u5bc6\u5ea6\u3092\u8a2d\u5b9a\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u3001MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u3066\u7b97\u51fa\u3057\u305f\u5fae\u8996\u7684\u306a\u62e1\u6563\u4fc2\u6570\u3092\u5de8\u8996\u7684\u306a\u62e1\u6563\u4fc2\u6570\u6e2c\u5b9a\u5024\u3068\u4e00\u81f4\u3055\u305b\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3068\u5206\u304b\u308a\u307e\u3057\u305f\u3002<\/p>\n

\"\"

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 <\/p>\n

\"\"

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\u65e9\u7a32\u7530\u5927\u5b66\u306f\u3001ENEOS\u3068\u306e\u5305\u62ec\u9023\u643a\u3092\u901a\u3058\u3066\u3001\u8131\u70ad\u7d20\u30a4\u30ce\u30d9\u30fc\u30b7\u30e7\u30f3\u306b\u5411\u3051\u305f\u5148\u9032\u6280\u8853\u958b\u767a\u3092\u63a8\u9032\u3057\u3066\u53c2\u308a\u307e\u3059\u3002\r\n\u6bce\u5e744\u6708\u304b\u3089\u30c6\u30fc\u30de\u52df\u96c6\u3092\u884c\u3063\u3066\u3044\u308b\u30b7\u30fc\u30ba\u63a2\u7d22\u7814\u7a76\u203b5<\/sup>\u3067\u306f\u3001\u535a\u58eb\u5f8c\u671f\u8ab2\u7a0b\u5b66\u751f\u3092\u542b\u3081\u305f\u672c\u5b66\u306e\u82e5\u624b\u7814\u7a76\u8005\u3092\u4e2d\u5fc3\u306b\r\n\u63a1\u629e\u3055\u308c\u3066\u304a\u308a\u3001\u81ea\u7136\u79d1\u5b66\u7cfb\u5206\u91ce\u3060\u3051\u306b\u3068\u3069\u307e\u3089\u305a\u3001\u4eba\u6587\u5b66\u30fb\u793e\u4f1a\u79d1\u5b66\u7cfb\u5206\u91ce\u304b\u3089\u306e\u7533\u8acb\u3082\u6b53\u8fce\u3057\u3066\u304a\u308a\u307e\u3059\u3002<\/pre>\n
\u203b\uff11 \u5305\u62ec\u9023\u643a\u5354\u5b9a\u306e\u53c2\u8003URL
\n\u65e9\u7a32\u7530\u5927\u5b66\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9\uff1ahttps:\/\/www.waseda.jp\/top\/news\/67483<\/a>
\n\uff25\uff2e\uff25\uff2f\uff33\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9\uff1ahttps:\/\/www.eneos.co.jp\/newsrelease\/20191129_02_1070022.pdf<\/a>
\n\u203b\uff12 \u7b2c51\u56de\u53ef\u8996\u5316\u60c5\u5831\u30b7\u30f3\u30dd\u30b8\u30a6\u30e0\uff1a https:\/\/www.vsj.jp\/symp2023\/<\/a>
\n\u203b\uff13 \u9234\u6728\u9032\u88dc\u7814\u7a76\u5ba4\uff1ahttp:\/\/www.suzukilab.amech.waseda.ac.jp\/<\/a>
\n\u203b\uff14\uff08\u682a\uff09Preferred Computational Chemistry\u304c\u63d0\u4f9b\u3059\u308b\uff2datlantisTM \u516c\u5f0f\u30b5\u30a4\u30c8\uff1a https:\/\/matlantis.com\/ja\/<\/a>
\n\u203b\uff15 2023\u5e74\u5ea6\u30b7\u30fc\u30ba\u63a2\u7d22\u7814\u7a76\u30c6\u30fc\u30de\u63a1\u629e\u7d50\u679c\uff1ahttps:\/\/www.waseda.jp\/inst\/research\/news\/74805<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"
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