{"id":87,"date":"2022-01-21T04:49:31","date_gmt":"2022-01-21T04:49:31","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=87"},"modified":"2025-12-04T14:16:40","modified_gmt":"2025-12-04T05:16:40","slug":"prediction-of-fluid-viscosity-of-alkanes-by-reverse-non-equilibrium-molecular-dynamics-simulation","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/prediction-of-fluid-viscosity-of-alkanes-by-reverse-non-equilibrium-molecular-dynamics-simulation\/","title":{"rendered":"\u9006\u975e\u5e73\u8861\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u3088\u308b\u6db2\u4f53\u7c98\u5ea6\u306e\u4e88\u6e2c"},"content":{"rendered":"<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\t\t<p><p>\u8fd1\u5e74\u3001\u5730\u7403\u6e29\u6696\u5316\u306e\u6291\u5236\u306e\u89b3\u70b9\u304b\u3089\u3001\u81ea\u52d5\u8eca\u3084\u5bb6\u96fb\u3092\u306f\u3058\u3081\u3068\u3059\u308b\u6a5f\u68b0\u88c5\u7f6e\u306b\u5bfe\u3057\u3001\u3088\u308a\u4e00\u5c64\u306e\u7701\u30a8\u30cd\u30eb\u30ae\u30fc\u5316\u304c\u6c42\u3081\u3089\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n<p>\u7701\u30a8\u30cd\u30eb\u30ae\u30fc\u5316\u306b\u5bfe\u3057\u3066\u3001\u647a\u52d5\u90e8\u306e\u6469\u64e6\u640d\u5931\u3092\u4f4e\u6e1b\u3059\u308b\u3053\u3068\u304c\u6709\u52b9\u3067\u3042\u308b\u3053\u3068\u304b\u3089\u3001\u6f64\u6ed1\u6cb9\u7b49\u306e\u6d41\u4f53\u306b\u306f\u4f4e\u6469\u64e6\u5316\u306e\u307b\u304b\u306b\u3082\u3001\u4f4e\u7c98\u5ea6\u5316\u304c\u6c42\u3081\u3089\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n<p>\u6d41\u4f53\u306e\u8a2d\u8a08\u306b\u3042\u305f\u308a\u30012\u7a2e\u4ee5\u4e0a\u306e\u6df7\u5408\u7cfb\u3084\u3001\u5168\u304f\u65b0\u898f\u306a\u6750\u6599\u306e\u7c98\u5ea6\u306e\u4e88\u6e2c\u306b\u306f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304c\u6709\u52b9\u3067\u3059\u3002<\/p>\n<p>\u305d\u3053\u3067\u3001\u4e00\u822c\u7684\u306a\u6709\u6a5f\u5206\u5b50\u3067\u3042\u308b\u30a2\u30eb\u30ab\u30f3\u3092\u5bfe\u8c61\u306b\u3001Matlantis\u3092\u7528\u3044\u3066\u7c98\u5ea6\u3092\u8a08\u7b97\u3057\u305f\u7d50\u679c\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c2_img1.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\t\t<p><p>\u7c98\u5ea6\u8a08\u7b97\u306e\u4e00\u4f8b\u3068\u3057\u3066\u3001\u70ad\u7d20\u6570\u304c5\u306e\u30ce\u30eb\u30de\u30eb\u30a2\u30eb\u30ab\u30f3\u3067\u3042\u308b\u30da\u30f3\u30bf\u30f3\u3092\u5bfe\u8c61\u3068\u3057\u307e\u3057\u305f\u3002\u307e\u305a\u306f\u3001\u30da\u30f3\u30bf\u30f3\u306e\u6db2\u4f53\u69cb\u9020\u3092\u30e2\u30c7\u30eb\u5316\u3057\u307e\u3057\u305f\u3002<\/p>\n<p>\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bb\u30eb\u4e2d\u306b50\u5206\u5b50\u306e\u30da\u30f3\u30bf\u30f3\u3092\u30e9\u30f3\u30c0\u30e0\u306b\u914d\u7f6e\u3057\u3001NNP\u306b\u3088\u308b\u5206\u5b50\u52d5\u529b\u5b66\uff08MD\uff09\u6cd5\u306b\u3088\u308a\u5bc6\u5ea6\u304c\u4e00\u5b9a\u3068\u306a\u308b\u3088\u3046\u306b\u4f53\u7a4d\u3092\u8abf\u6574\u3057\u307e\u3057\u305f\u3002<\/p>\n<p>\u306a\u304a\u3001\u7d50\u679c\u306e\u518d\u73fe\u6027\u78ba\u8a8d\u306e\u305f\u3081\u3001\u5206\u5b50\u306e\u521d\u671f\u914d\u7f6e\u3092\u5909\u3048\u305f\u30e2\u30c7\u30eb\u30923\u3064\u6e96\u5099\u3057\u307e\u3057\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c2_img2.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-horizonimage\">\n\t<div class=\"calculation-horizonimage-texts\">\n\t  <h2><\/h2>\n\t<\/div>\n\t<div class=\"calculation-horizonimage-image\">\n\t  <figure>\n\t  \t<img decoding=\"async\" class=\"gif\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c2_img3.png\" alt=\"image\">\n\t  <\/figure>\n\t  <figure>\n\t  \t<img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c2_img4.png\" alt=\"image\">\n\t  <\/figure>\n\t<\/div>\n\t<div class=\"calculation-horizonimage-texts\">\n\t  <p>2\u3064\u306e\u7279\u5b9a\u9818\u57df\u306b\u304a\u3044\u3066\u3001\u901f\u5ea6\u306e\u7b26\u53f7\u304c\u4e92\u3044\u306b\u7570\u306a\u308b\u539f\u5b50\u306e\u904b\u52d5\u91cf\u3092\u4ea4\u63db\u3057\u3001\u5f37\u5236\u7684\u306b\u901f\u5ea6\u52fe\u914d\u3092\u3064\u304f\u308b\u9006\u975e\u5e73\u8861\u5206\u5b50\u52d5\u529b\u5b66\uff08RNEMD\uff09\u306e\u65b9\u6cd5[1]\u306b\u3088\u308a\u7c98\u5ea6\u3092\u8a08\u7b97\u3057\u307e\u3057\u305f\u3002<\/p>\n<p>\u521d\u671f\u914d\u7f6e\u306e\u7570\u306a\u308b3\u3064\u306e\u30e2\u30c7\u30eb\u306b\u5bfe\u3057\u3001\u305d\u308c\u305e\u308cRNEMD\u8a08\u7b97\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u7a4d\u5206\u6642\u9593\u306f1 fs\u3001\u6e29\u5ea6\u306f298 K\u3068\u3057\u30012\u00d7105\u30b9\u30c6\u30c3\u30d7\u306eRNEMD\u8a08\u7b97\u3092\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-horizonimage\">\n\t<div class=\"calculation-horizonimage-texts\">\n\t  <h2>\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\t<\/div>\n\t<div class=\"calculation-horizonimage-image\">\n\t  <figure>\n\t  \t<img decoding=\"async\" class=\"gif\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c2_img5.png\" alt=\"image\">\n\t  <\/figure>\n\t  <figure>\n\t  \t<img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/\u9006\u975e\u5e73\u8861\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3_\u8a08\u7b97\u7d50\u679c.png\" alt=\"image\">\n\t  <\/figure>\n\t<\/div>\n\t<div class=\"calculation-horizonimage-texts\">\n\t  <p>\u30da\u30f3\u30bf\u30f3\u306e\u6db2\u4f53\u30e2\u30c7\u30eb\u306b\u5bfe\u3057\u3066\u884c\u3063\u305fRNEMD\u306e\u7d50\u679c\u3068\u3057\u3066\u3001\u901f\u5ea6\u52fe\u914d\u306e\u6642\u9593\u5e73\u5747\u5024\u3001\u30e2\u30fc\u30e1\u30f3\u30c8\u4ea4\u63db\u91cf\u306e\u7a4d\u7b97\u5024\u3092\u793a\u3057\u307e\u3059\u3002<\/p>\n<p>\u901f\u5ea6\u52fe\u914d\u306f\u76f4\u7dda\u7684\u306b\u5909\u5316\u3057\u3066\u304a\u308a\u3001\u7cfb\u304c\u5341\u5206\u306b\u5e73\u8861\u306b\u9054\u3057\u3066\u3044\u305f\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002\u30e2\u30fc\u30e1\u30f3\u30c8\u4ea4\u63db\u91cf\u306b\u3064\u3044\u3066\u3082\u540c\u69d8\u3067\u3059\u3002<\/p>\n<p>\u7c98\u5ea6\u8a08\u7b97\u306e\u7d50\u679c\u304a\u3088\u3073\u7c98\u5ea6\u306e\u5b9f\u9a13\u5024[2]\u3092\u8868\u306b\u793a\u3057\u307e\u3059\u3002\u8a083\u56de\u306e\u8a08\u7b97\u5024\u5171\u306b\u3001\u5b9f\u9a13\u5024\u304b\u3089\u5927\u304d\u304f\u5916\u308c\u308b\u3053\u3068\u306a\u304f\u3001\u307b\u307c\u4e00\u81f4\u3059\u308b\u3053\u3068\u304c\u78ba\u8a8d\u3067\u304d\u307e\u3059\u3002\u5b9a\u91cf\u7684\u306b\u3001\u5b9f\u9a13\u5024\u304b\u3089\u306e\u30ba\u30ec\u306f\u6700\u5927\u3067\u308214\uff05\u306e\u7cbe\u5ea6\u3067\u4e88\u6e2c\u304c\u3067\u304d\u307e\u3057\u305f\u3002<\/p>\n<p>\u4eca\u56de\u306e\u4e8b\u4f8b\u306f\u5358\u7d14\u306a\u6709\u6a5f\u5206\u5b50\u306b\u5bfe\u3059\u308b\u3082\u306e\u3067\u3057\u305f\u304c\u3001NNP\u306e\u7cbe\u5ea6\u306e\u9ad8\u3055\u306b\u52a0\u3048\u3001\u6c4e\u5316\u6027\u306b\u512a\u308c\u308b\u70b9\u3092\u6d3b\u304b\u305b\u3070\u3001\u4f8b\u3048\u3070\u30a4\u30aa\u30f3\u6db2\u4f53\u3084\u96fb\u89e3\u8cea\u306a\u3069\u53e4\u5178\u7684\u529b\u5834\u304c\u5b9a\u307e\u3063\u3066\u3044\u306a\u3044\u7cfb\u3001\u30c1\u30e5\u30fc\u30cb\u30f3\u30b0\u304c\u5fc5\u8981\u306a\u7cfb\u306e\u7269\u6027\u4e88\u6e2c\u3078\u306e\u5fdc\u7528\u304c\u671f\u5f85\u3055\u308c\u307e\u3059\u3002<\/p>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u6761\u4ef6<\/h2>\n\t\t<p><\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/\u9006\u975e\u5e73\u8861\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3_\u8a08\u7b97\u6761\u4ef6-scaled.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] F. M\u00fcller-Plathe, Phys. Rev. E, 59, 4894 (1999).<\/small>\n\n<small>[2] J. R. Rumble, CRC Handbook of Chemistry and Physics, CRC Press\/Taylor u0026 Francis.<\/small>","protected":false},"featured_media":79,"template":"","meta":{"_acf_changed":false},"calculation_category":[12],"class_list":["post-87","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-lubricants"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/87","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\/79"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=87"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=87"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}