{"id":908,"date":"2023-07-01T09:00:00","date_gmt":"2023-07-01T00:00:00","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=news&p=908"},"modified":"2025-05-12T15:45:35","modified_gmt":"2025-05-12T06:45:35","slug":"pfcc-2years-anniversary","status":"publish","type":"news","link":"https:\/\/matlantis.com\/ja\/news\/pfcc-2years-anniversary\/","title":{"rendered":"Preferred Computational Chemistry\u4e8b\u696d\u958b\u59cb2\u5468\u5e74\u306e\u304a\u77e5\u3089\u305b"},"content":{"rendered":"\n

Preferred Computational Chemistry (PFCC)\u306f\u30012023\u5e747\u67081\u65e5\u306b\u4e8b\u696d\u958b\u59cb2\u5468\u5e74\u3092\u8fce\u3048\u307e\u3057\u305f\u3002
\u304a\u5ba2\u69d8\u3092\u306f\u3058\u3081\u3068\u3059\u308b\u95a2\u4fc2\u8005\u306e\u7686\u69d8\u306b\u3001\u5fc3\u3088\u308a\u5fa1\u793c\u7533\u3057\u4e0a\u3052\u307e\u3059\u3002<\/p>\n\n\n\n

\u3053\u306e1\u5e74\u9593\uff08PFCC\u4e8b\u696d\u958b\u59cb2\u5e74\u76ee\uff09\u3067\u3001PFCC\/Matlantis\u4e8b\u696d\u306f\u7740\u5b9f\u306b\u524d\u9032\u3057\u3001\u304a\u5ba2\u69d8\u306eMatlantis\u6d3b\u7528\u4e8b\u4f8b<\/a>\uff08\u8ad6\u6587\u516c\u958b\u306a\u3069\uff09\u3082\u5897\u3048\u3066\u304d\u307e\u3057\u305f\u3002\u305d\u3053\u3067\u3001\u672c\u30cb\u30e5\u30fc\u30b9\u30ea\u30ea\u30fc\u30b9\u3067\u306f\u300c\u4ee3\u8868\u53d6\u7de0\u5f79\u793e\u9577 \u5ca1\u91ce\u539f\u306e\u6328\u62f6\u300d\u300cMatlantis\u6d3b\u7528\u4e8b\u4f8b\u307e\u3068\u3081\u300d\u3092\u63b2\u8f09\u3055\u305b\u3066\u3044\u305f\u3060\u304d\u307e\u3059\u3002<\/p>\n\n\n\n

\u4ee3\u8868\u53d6\u7de0\u5f79\u793e\u9577 \u5ca1\u91ce\u539f\u306e\u6328\u62f6<\/h2>\n\n\n\n

\u3053\u306e\u5ea6\u3001\u5f0a\u793e\u306f\u4e8b\u696d\u958b\u59cb2\u5468\u5e74\u3092\u8fce\u3048\u308b\u904b\u3073\u3068\u306a\u308a\u307e\u3057\u305f\u3002\u5fc3\u3088\u308a\u7686\u69d8\u306b\u611f\u8b1d\u7533\u3057\u4e0a\u3052\u307e\u3059\u3002<\/p>\n\n\n\n

\u3053\u306e2\u5e74\u9593\u306f\u3001\u69d8\u3005\u306a\u65b0\u3057\u3044\u30c1\u30e3\u30ec\u30f3\u30b8\u306b\u7acb\u3061\u5411\u304b\u3044\u306a\u304c\u3089\u3082\u3001\u7686\u69d8\u306e\u3054\u652f\u63f4\u30fb\u3054\u5354\u529b\u3092\u53d7\u3051\u3001\u7740\u5b9f\u306a\u6210\u9577\u3092\u9042\u3052\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\u5177\u4f53\u7684\u306b\u306f\u3001\u3053\u306e2\u5e74\u9593\u306760\u4ee5\u4e0a\u306e\u4f01\u696d\u30fb\u5b66\u8853\u6a5f\u95a2\u306bMatlantisTM<\/sup>\u3092\u3054\u5229\u7528\u3044\u305f\u3060\u304d\u30012023\u5e744\u6708\u306b\u306f\u7c73\u56fd\u3067\u306e\u4e8b\u696d\u5c55\u958b\u3092\u672c\u683c\u5316\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\u79c1\u305f\u3061\u306f\u3053\u308c\u304b\u3089\u3082\u3001\u304a\u5ba2\u69d8\u306e\u8ab2\u984c\u30fb\u30cb\u30fc\u30ba\u306b\u771f\u646f\u306b\u5411\u304d\u5408\u3044\u3001\u300c\u9769\u65b0\u7684\u306a\u30de\u30c6\u30ea\u30a2\u30eb\u306e\u5275\u51fa\u306b\u8ca2\u732e\u3057\u3001\u6301\u7d9a\u53ef\u80fd\u306a\u4e16\u754c\u3092\u5b9f\u73fe\u3059\u308b\u300d\u3092\u30df\u30c3\u30b7\u30e7\u30f3\u3068\u3057\u3066\u7cbe\u9032\u3057\u3066\u307e\u3044\u308a\u307e\u3059\u3002<\/p>\n\n\n\n

\u4e8b\u696d\u958b\u59cb2\u5468\u5e74\u3092\u8fce\u3048\u308b\u5f0a\u793e\u306f\u3001\u66f4\u306a\u308b\u9032\u5316\u3092\u9042\u3052\u308b\u899a\u609f\u3067\u3001\u65b0\u305f\u306a\u4e00\u6b69\u3092\u8e0f\u307f\u51fa\u3057\u3066\u307e\u3044\u308a\u307e\u3059\u3002\u5f15\u304d\u7d9a\u304d\u306e\u3054\u652f\u63f4\u3068\u3054\u5354\u529b\u3092\u8cdc\u308a\u307e\u3059\u3088\u3046\u3001\u5fc3\u3088\u308a\u304a\u9858\u3044\u7533\u3057\u4e0a\u3052\u307e\u3059\u3002<\/p>\n\n\n\n

\u682a\u5f0f\u4f1a\u793ePreferred Computational Chemistry<\/strong>
\u4ee3\u8868\u53d6\u7de0\u5f79\u793e\u9577\u3000\u5ca1\u91ce\u539f \u5927\u8f14<\/strong><\/p>\n\n\n\n

Matlantis\u6d3b\u7528\u4e8b\u4f8b\u307e\u3068\u3081<\/strong><\/h2>\n\n\n\n

Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP<\/strong><\/a><\/h3>\n\n\n\n

Gerardo Valadez Huerta, Yusuke Nanba, Iori Kurata, Kosuke Nakago, So Takamoto, Chikashi Shinagawa, Michihisa Koyama<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u5358\u91d1\u5c5eRu\u30ca\u30ce\u7c92\u5b50\u3001PdRuCu\u4e09\u5143\u5408\u91d1\u30ca\u30ce\u7c92\u5b50\u304a\u3088\u3073Rh\u30ca\u30ce\u7c92\u5b50\u3078\u306eNO\u5438\u7740\u3092Matlantis\u3092\u7528\u3044\u3066\u8a08\u7b97\u3057\u3001\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306e\u7d50\u679c\u306b\u5bfe\u3057\u3066\u6bd4\u8f03\u691c\u8a3c\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u591a\u5143\u7cfb\u5408\u91d1\u306e\u8a08\u7b97\u3092\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Cyber Catalysis: N<\/strong>2 Dissociation over Ruthenium Catalyst with Strong Metal-Support Interaction<\/strong><\/a><\/h3>\n\n\n\n

Gerardo Valadez Huerta, Kaoru Hisama, Katsutoshi Sato, Katsutoshi Nagaoka, Michihisa Koyama<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001Ru\u62c5\u6301\u30ca\u30ce\u7c92\u5b50\u3068\u3044\u3046\u8907\u96d1\u306a\u89e6\u5a92\u30e2\u30c7\u30eb\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3001Matlantis\u3092\u7528\u3044\u3066\u69d8\u3005\u306a\u5438\u7740\u69cb\u9020\u3092\u8a08\u7b97\u3057\u3001\u305d\u306e\u53cd\u5fdc\u6a5f\u69cb\u3068\u6700\u5927\u6d3b\u6027\u6761\u4ef6\u3092\u660e\u3089\u304b\u306b\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u6d3b\u7528\u3057\u305f\u4e0d\u5747\u4e00\u89e6\u5a92\u306e\u958b\u767a\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

\u203b \u672c\u8ad6\u6587\u306b\u3064\u3044\u3066\u306f\u3001\u3053\u3061\u3089\u306e\u8b1b\u6f14\u8cc7\u6599<\/a>\u30fb\u52d5\u753b<\/a>\u3082\u3054\u53c2\u7167\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n

Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential<\/strong><\/a><\/h3>\n\n\n\n

Kaoru Hisama, Gerardo Valadez Huerta, Michihisa Koyama<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u30a4\u30c3\u30c8\u30ea\u30a2\u5b89\u5b9a\u5316\u30b8\u30eb\u30b3\u30cb\u30a2\u4e2d\u306e\u9178\u5316\u7269\u30a4\u30aa\u30f3\u3001\u5869\u9178\u6c34\u6eb6\u6db2\u4e2d\u306e\u30d7\u30ed\u30c8\u30f3\u306e\u96fb\u6c17\u4f1d\u5c0e\u5ea6\u3092Matlantis\u3092\u7528\u3044\u3066\u8a08\u7b97\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u5916\u90e8\u96fb\u5834\u4e0b\u3067\u306e\u96fb\u6c17\u4f1d\u5c0e\u5ea6\u8a08\u7b97\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

\u203b \u672c\u8ad6\u6587\u306b\u3064\u3044\u3066\u306f\u3001\u3053\u3061\u3089\u306e\u8b1b\u6f14\u8cc7\u6599\u30fb\u52d5\u753b<\/a>\u3082\u3054\u53c2\u7167\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n

Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides<\/strong><\/a><\/h3>\n\n\n\n

Shinya Mine, Takashi Toyao, Ken-ichi Shimizu, Yoyo Hinuma<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u69d8\u3005\u306a\u91d1\u5c5e\u5316\u5408\u7269\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3001\u305d\u306e\u30d0\u30eb\u30af\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u3001\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u3001\u6b20\u9665\u751f\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u8a08\u7b97\uff08Matlantis\u8a08\u7b97\u5024\u3068VASP\u8a08\u7b97\u5024\u306e\u6bd4\u8f03\uff09\u3092\u304a\u3053\u306a\u3063\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001Matlantis\u306e\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u7d50\u679c\u306b\u8208\u5473\u306e\u3042\u308b\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Innovation in Molecular Simulation Technologies for Tribology Using Artificial Intelligence<\/strong><\/a><\/h3>\n\n\n\n

Tasuku Onodera<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u91d1\u5c5e\u8868\u9762\u306b\u304a\u3051\u308b\u9577\u9396\u8102\u80aa\u9178\u306e\u5438\u7740\u6319\u52d5\u3092Matlantis\u306b\u3088\u3063\u3066\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u30c8\u30e9\u30a4\u30dc\u30ed\u30b8\u30fc\u73fe\u8c61\u306e\u30e1\u30ab\u30cb\u30ba\u30e0\u89e3\u660e\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Effect of HFO Refrigerants on Lubrication Characteristics (Part 1)<\/strong><\/a><\/h3>\n\n\n\n

Yuji SHITARA, Shigeyuki MORI<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u91d1\u5c5e\u8868\u9762\u3078\u306eHFO\uff08Hydro Fluoro Olefin\uff09\u51b7\u5a92\u306e\u5438\u7740\u30a8\u30cd\u30eb\u30ae\u30fc\u3092Matlantis\u3092\u7528\u3044\u3066\u8a08\u7b97\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u30c8\u30e9\u30a4\u30dc\u30ed\u30b8\u30fc\u73fe\u8c61\u306e\u30e1\u30ab\u30cb\u30ba\u30e0\u89e3\u660e\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Effect of HFO Refrigerants on Lubrication Characteristics (Part 2)<\/strong><\/a><\/h3>\n\n\n\n

Yuji SHITARA, Tasuku ONODERA, Shigeyuki MORI<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001HFO\uff08Hydro Fluoro Olefin\uff09\u51b7\u5a92\u306e\u9244\u65b0\u751f\u9762\u306b\u304a\u3051\u308b\u5438\u7740\u30fb\u53cd\u5fdc\u3092Matlantis\u306b\u3088\u3063\u3066\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u30c8\u30e9\u30a4\u30dc\u30ed\u30b8\u30fc\u73fe\u8c61\u306e\u30e1\u30ab\u30cb\u30ba\u30e0\u89e3\u660e\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion<\/strong><\/a><\/h3>\n\n\n\n

Hiroshi Sampei, Koki Saegusa, Kenshin Chishima, Takuma Higo, Shu Tanaka, Yoshihiro Yayama, Makoto Nakamura, Koichi Kimura, and Yasushi Sekine<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u91cf\u5b50\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\uff08\u30a2\u30cb\u30fc\u30ea\u30f3\u30b0\u65b9\u5f0f\uff09\u306b\u3088\u3063\u3066\u69d8\u3005\u306a\u5206\u5b50\u5438\u7740\u306e\u4e88\u6e2c\u3092\u304a\u3053\u306a\u3044\u3001Matlantis\u306e\u8a08\u7b97\u7d50\u679c\u3068\u6bd4\u8f03\u3059\u308b\u3053\u3068\u3067\u3001\u78ba\u304b\u3089\u3057\u3055\u3092\u691c\u8a3c\u3057\u3066\u3044\u307e\u3059\u3002Matlantis\u304c\u691c\u8a3c\u306e\u8a55\u4fa1\u57fa\u6e96\u3068\u3057\u3066\u6d3b\u7528\u3055\u308c\u3066\u3044\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics<\/strong><\/a><\/h3>\n\n\n\n

Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, and Masanobu Nakayama<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001\u30ca\u30c8\u30ea\u30a6\u30e0\u30a4\u30aa\u30f3\u96fb\u6c60\u306e\u96fb\u6975-\u96fb\u89e3\u8cea\u754c\u9762\u30e2\u30c7\u30eb\u3092\u5bfe\u8c61\u3068\u3057\u3066Matlantis\u306b\u3088\u308a\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u3092\u304a\u3053\u306a\u3044\u3001\u5883\u754c\u88ab\u819c\u5f62\u6210\u6319\u52d5\u3092\u89b3\u5bdf\u30fb\u5b9f\u9a13\u4e8b\u5b9f\u3068\u6bd4\u8f03\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u96fb\u6c60\u6750\u6599\u306e\u96fb\u6975\u30fb\u96fb\u89e3\u8cea\u754c\u9762\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling<\/strong><\/a><\/h3>\n\n\n\n

Tien Quang Nguyen, Yusuke Nanba, and Michihisa Koyama<\/p>\n\n\n\n

\u672c\u8ad6\u6587\u3067\u306f\u3001PFP\uff08Preferred Potentital, Matlantis\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff09\u3068\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5\u3092\u7d44\u307f\u5408\u308f\u305b\u3066\u3001PdRu\u5408\u91d1\u306e\u71b1\u529b\u5b66\u7684\u7279\u6027\u30fb\u539f\u5b50\u914d\u7f6e\u3092\u63a2\u7d22\u3057\u3066\u3044\u307e\u3059\u3002\u7279\u306b\u3001\u5408\u91d1\u306e\u71b1\u529b\u5b66\u7684\u7279\u6027\u306e\u8a08\u7b97\u3092\u5b9f\u65bd\u3057\u305f\u3044\u65b9\u306e\u53c2\u8003\u306b\u306a\u308b\u4e8b\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n

Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and \u2018Ugly Duckling\u2019 Dilemma<\/strong><\/a><\/h3>\n\n\n\n

Kan Hatakeyama-Sato, Seigo Watanabe, Naoki Yamane, Yasuhiko Igarashi, Kenichi Oyaizu<\/p>\n\n\n\n

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CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential<\/strong><\/a><\/h3>\n\n\n\n

Ayako TAMURA, Gerardo VALADEZ HUERTA, Yusuke NANBA, Kaoru HISAMA, Michihisa KOYAMA<\/p>\n\n\n\n

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