{"id":6424,"date":"2025-10-21T15:25:57","date_gmt":"2025-10-21T07:25:57","guid":{"rendered":"https:\/\/nullthought.net\/?p=6424"},"modified":"2025-10-21T15:25:58","modified_gmt":"2025-10-21T07:25:58","slug":"simpoly%ef%bc%9a%e9%80%9a%e8%bf%87%e5%9f%ba%e4%ba%8e%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e7%9a%84%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e5%8a%9b%e5%9c%ba%ef%bc%88mlff%ef%bc%89%e6%96%b9%e6%b3%95","status":"publish","type":"post","link":"https:\/\/nullthought.net\/?p=6424","title":{"rendered":"SimPoly\uff1a\u901a\u8fc7\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u673a\u5668\u5b66\u4e60\u529b\u573a\uff08MLFF\uff09\u65b9\u6cd5\u8fdb\u884c\u805a\u5408\u7269\u6a21\u62df\u4eff\u771f"},"content":{"rendered":"\n<p>\u805a\u5408\u7269\u5177\u6709\u591a\u5c3a\u5ea6\u3001\u5f3a\u76f8\u4e92\u4f5c\u7528\u8026\u5408\u7b49\u590d\u6742\u6027\uff0c\u4f20\u7edf\u7ecf\u5178\u529b\u573a\uff08\u5982 PCFF\/OPLS\uff09\u5728\u53ef\u8fc1\u79fb\u6027\u4e0e\u7cbe\u5ea6\u4e0a\u5e38\u53d7\u9650\uff0c\u800c\u4ece\u5934\u7b97\u65b9\u6cd5\u53c8\u96be\u4ee5\u8986\u76d6\u9700\u8981\u7684\u4f53\u7cfb\u89c4\u6a21\u4e0e\u65f6\u95f4\u5c3a\u5ea6\u3002\u8bba\u6587<strong><a href=\"https:\/\/arxiv.org\/abs\/2510.13696\" target=\"_blank\" rel=\"noreferrer noopener\">SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles<\/a><\/strong>\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u63d0\u51fa\u673a\u5668\u5b66\u4e60\u529b\u573a\uff08MLFF\uff09\u65b9\u6cd5\uff0c\u5728\u4e0d\u62df\u5408\u5b9e\u9a8c\u6570\u636e\u7684\u524d\u63d0\u4e0b\uff0c\u76f4\u63a5\u9884\u6d4b\u805a\u5408\u7269\u7684\u4f53\u5bc6\u5ea6\u4e0e\u73bb\u7483\u5316\u8f6c\u53d8\u6e29\u5ea6\uff08Tg\uff09\uff0c\u5e76\u6784\u5efa\u8986\u76d6 130 \u79cd\u805a\u5408\u7269\u7684\u5b9e\u9a8c\u57fa\u51c6\u4ee5\u7cfb\u7edf\u8bc4\u4f30\u8be5\u8def\u7ebf\u7684\u6709\u6548\u6027\u3002<\/p>\n\n\n\n<p>\u8bba\u6587\u4f5c\u8005\u4e3aGregor N. C. Simm, Jean H\u00e9lie, Hannes Schulz, Yicheng Chen, Guillem Simeon, Anna Kuzina, Ernesto Martinez-Baez, Piero Gasparotto, Gabriele Tocci, Chi Chen, Yatao Li, Lixue Cheng, Zun Wang, Bichlien H. Nguyen, Jake A. Smith, Lixin Sun\uff0c\u6765\u81ea\u5fae\u8f6f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"491\" src=\"https:\/\/nullthought.net\/wp-content\/uploads\/2025\/10\/image-13-1024x491.png\" alt=\"\" class=\"wp-image-6425\" srcset=\"https:\/\/nullthought.net\/wp-content\/uploads\/2025\/10\/image-13-1024x491.png 1024w, https:\/\/nullthought.net\/wp-content\/uploads\/2025\/10\/image-13-300x144.png 300w, https:\/\/nullthought.net\/wp-content\/uploads\/2025\/10\/image-13-768x368.png 768w, https:\/\/nullthought.net\/wp-content\/uploads\/2025\/10\/image-13.png 1111w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\"><strong><a href=\"https:\/\/arxiv.org\/abs\/2510.13696\" target=\"_blank\" rel=\"noreferrer noopener\">SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles<\/a><\/strong><\/figcaption><\/figure>\n\n\n\n<p>\u4e00\u3001\u8bba\u6587\u7684\u6838\u5fc3\u8d21\u732e<br>1\uff09\u63d0\u51fa Vivace\uff1a\u4e00\u79cd\u9762\u5411\u805a\u5408\u7269\u7684\u5feb\u901f\u3001\u53ef\u6269\u5c55 MLFF\uff0c\u80fd\u5728\u539f\u5b50\u5c3a\u5ea6\u5206\u8fa8\u7387\u4e0b\u7a33\u5b9a\u5f00\u5c55\u5927\u4f53\u7cfb\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u5e76\u8fde\u63a5\u5230\u5b8f\u89c2\u4f53\u5bc6\u5ea6\u4e0e Tg\u3002<br>2\uff09\u4ece ab initio \u8bad\u7ec3\u51fa\u53d1\uff0c\u5728\u672a\u4f7f\u7528\u4efb\u4f55\u5b9e\u9a8c\u6570\u636e\u62df\u5408\u7684\u524d\u63d0\u4e0b\uff0cVivace \u5bf9\u5b9e\u9a8c\u5bc6\u5ea6\u7684\u9884\u6d4b\u4f18\u4e8e\u4e3b\u6d41\u7ecf\u5178\u529b\u573a\uff0c\u5e76\u80fd\u6355\u6349\u4e8c\u7ea7\u76f8\u53d8\uff08\u73bb\u7483\u5316\u8f6c\u53d8\uff09\u3002<br>3\uff09\u53d1\u5e03 PolyArena\uff1a\u8986\u76d6 130 \u79cd\u805a\u5408\u7269\u3001\u542b\u5b9e\u9a8c\u5bc6\u5ea6\u4e0e Tg \u7684\u8bc4\u6d4b\u57fa\u51c6\uff1b\u5e76\u914d\u5957 PolyData \u8bad\u7ec3\u96c6\uff08PolyPack\/PolyDiss\/PolyCrop\uff09\uff0c\u5c06\u805a\u5408\u7269\u7684\u94fe\u5185\u4e0e\u94fe\u95f4\u76f8\u4e92\u4f5c\u7528\u7cfb\u7edf\u7eb3\u5165\u8bad\u7ec3\u3002<br>4\uff09\u7ed9\u51fa\u4e00\u5957\u4ece\u529b\u573a\u5230\u5b8f\u89c2\u6027\u8d28\u7684\u7aef\u5230\u7aef MD \u534f\u8bae\u4e0e Tg \u62df\u5408\/\u4e0d\u786e\u5b9a\u6027\u91cf\u5316\u6d41\u7a0b\uff0c\u4fbf\u4e8e\u53ef\u590d\u73b0\u8bc4\u4f30\u3002<\/p>\n\n\n\n<p>\u4e8c\u3001\u65b9\u6cd5\u4e0e\u6570\u636e<br>2.1 Vivace \u67b6\u6784<br>Vivace \u91c7\u7528 SE(3) \u7b49\u53d8\u7684\u77ed\u7a0b\u4ea4\u4e92\u5757\uff0c\u6838\u5fc3\u662f\u201c\u4ec5\u7528\u4e0d\u53d8\u91cf\u7b97\u6743\u91cd\u3001\u4f46\u65bd\u52a0\u4e8e\u7b49\u53d8\u91cf\u201d\u7684\u4ea4\u53c9\u6ce8\u610f\u529b\u673a\u5236\uff1b\u5728\u6ce8\u610f\u529b\u7c7b\u578b\u4e0a\u4fdd\u7559\uff081\uff09\u5bf9\u4e0d\u53d8\u7279\u5f81\u7684\u81ea\u6ce8\u610f\u529b\u4e0e\uff082\uff09\u4e0d\u53d8\u2192\u7b49\u53d8\u7684\u4ea4\u53c9\u6ce8\u610f\u529b\uff0c\u4ece\u800c\u4ee5\u8f83\u4f4e\u5185\u5b58\/\u8ba1\u7b97\u590d\u6742\u5ea6\u5b9e\u73b0\u7b49\u53d8\u4fe1\u606f\u7684\u805a\u5408\u3002\u5176\u5f20\u91cf\u79ef\u66f4\u65b0\u4ee5\u201c\u66f4\u65b0\u8282\u70b9\u7b49\u53d8\u7279\u5f81\u201d\u4e3a\u4e3b\uff0c\u590d\u6742\u5ea6\u4ece O(\u8fb9)\u964d\u81f3 O(\u539f\u5b50)\u3002<br>\u4e3a\u517c\u987e\u957f\u7a0b\u51c6\u786e\u6027\u4e0e\u6548\u7387\uff0cVivace \u91c7\u7528\u591a\u622a\u65ad\u7b56\u7565\uff1a\u5c06 6.5 \u00c5 \u5185\u7684\u957f\u7a0b\u5f31\u76f8\u4e92\u4f5c\u7528\uff08\u5982 vdW\uff09\u4ea4\u7ed9\u4e0d\u53d8\u3001\u5ec9\u4ef7\u7684\u4e24\u4f53\u8fd1\u4f3c\uff1b\u5bf9 &lt;3.8 \u00c5 \u7684\u77ed\u7a0b\u5f3a\u76f8\u4e92\u4f5c\u7528\u624d\u65bd\u52a0\u6602\u8d35\u7684\u9ad8\u9636\u51e0\u4f55\u5f20\u91cf\u8fd0\u7b97\uff0c\u4ece\u800c\u5728\u8f83\u5927\u56fe\u622a\u65ad\u534a\u5f84\u4e0b\u4fdd\u6301\u8ba1\u7b97\u6548\u7387\u3002<\/p>\n\n\n\n<p>2.2 \u8bad\u7ec3\u6570\u636e\uff1aPolyData\uff08\u4e09\u5b50\u96c6\uff09<br>PolyPack\uff1a\u591a\u6761\u805a\u5408\u7269\u94fe\u5728\u5468\u671f\u76d2\u4e2d\u7684\u4e0d\u540c\u5bc6\u5ea6\u6253\u5305\u7ed3\u6784\uff0c\u4e3b\u8981\u951a\u5b9a\u94fe\u5185\u76f8\u4e92\u4f5c\u7528\u4e0e\u53d7\u9650\u73af\u5883\u5bc6\u5ea6\u677e\u5f1b\uff1bPolyDiss\uff1a\u5355\u94fe\u5728\u5468\u671f\u76d2\u4e2d\u7684\u6269\u6563\/\u89e3\u79bb\u66f2\u7ebf\uff0c\u805a\u7126\u94fe\u95f4\u4f5c\u7528\u80fd\u968f\u201coffset\u201d\u53d8\u5316\uff1bPolyCrop\uff1a\u771f\u7a7a\u4e2d\u7684\u94fe\u6bb5\u7c07\uff0c\u8865\u5145\u5c40\u90e8\u6784\u578b\u591a\u6837\u6027\u3002<\/p>\n\n\n\n<p>2.3 \u8bc4\u6d4b\u57fa\u51c6\uff1aPolyArena<br>\u6536\u96c6 Bicerano \u624b\u518c\u4e2d\u7684 130 \u79cd\u805a\u5408\u7269\uff0c\u5728\u6807\u51c6\u6761\u4ef6\u4e0b\u7ed9\u51fa\u5b9e\u9a8c\u5bc6\u5ea6\u4e0e Tg \u7684\u5206\u5e03\uff0c\u7528\u4e8e\u8de8\u6750\u6599\u3001\u8de8\u76f8\u4e92\u4f5c\u7528\u5c3a\u5ea6\u8bc4\u6d4b MLFF \u7684\u201c\u4ece\u5fae\u5230\u5b8f\u201d\u7684\u4e00\u81f4\u6027\u3002\u73bb\u7483\u5316\u8f6c\u53d8\u88ab\u89c6\u4e3a\u4e8c\u7ea7\u70ed\u529b\u5b66\u76f8\u53d8\uff0c\u901a\u5e38\u8868\u73b0\u4e3a\u5bc6\u5ea6-\u6e29\u5ea6\u66f2\u7ebf\u659c\u7387\u7684\u6298\u53d8\u70b9\u3002<\/p>\n\n\n\n<p>2.4 \u4ece ab initio \u5230\u5b8f\u89c2\u6027\u8d28\uff1a\u5bc6\u5ea6 MD \u534f\u8bae<br>\u4f5c\u8005\u4ee5 EMC \u751f\u6210\u521d\u59cb\u65e0\u5b9a\u5f62\u6253\u5305\uff08\u7ea6 2000 \u539f\u5b50\u30016 \u6761\u7b49\u957f\u94fe\u3001\u521d\u59cb\u5bc6\u5ea6 0.5 g\/cm\u00b3\uff09\uff0c\u518d\u7528 21 \u6b65\u4e03\u5faa\u73af\uff08\u9ad8\u6e29 NVT \u2192 \u76ee\u6807\u6e29\u5ea6 NVT \u2192 \u76ee\u6807\u6e29\u5ea6 NPT \u52a0\u538b\/\u91ca\u538b\uff09\u534f\u8bae\u8fdb\u884c\u81f4\u5bc6\u4e0e\u5e73\u8861\uff1bTmax=700 K\uff0cPmax=5\u00d710\u2074 bar\u3002Vivace\/MACE-OFF\/PCFF \u4f7f\u7528 LAMMPS\uff080.5 fs \u6b65\u957f\uff1bNose-Hoover \u70ed\u6d74\/\u67f1\u585e\uff09\uff0cUMA \u56e0\u63a5\u53e3\u9650\u5236\u4f7f\u7528 i-PI\u3002<\/p>\n\n\n\n<p>2.5 Tg \u7684\u786e\u5b9a\u4e0e\u4e0d\u786e\u5b9a\u6027<br>\u56f4\u7ed5\u6bcf\u4e2a\u805a\u5408\u7269\u7684\u5b9e\u9a8c Tg\uff0c\u6309 20 K \u95f4\u9694\u5728 [Tg\u2212160 K, Tg+160 K]\uff08\u4e0d\u5c11\u4e8e 100 K\uff09\u53d6 17 \u4e2a\u6e29\u5ea6\u70b9\uff0c\u6bcf\u4e2a\u6e29\u5ea6\u505a 3 \u6b21\u3001\u5404\u542b 1 \u4e07\u539f\u5b50\u7684\u72ec\u7acb MD\uff0c\u4ee5\u52a0\u6743\u5e73\u5747\u964d\u4f4e\u65b9\u5dee\uff1b\u968f\u540e\u5bf9\u5bc6\u5ea6\u2013\u6e29\u5ea6\u66f2\u7ebf\u505a\u5168\u81ea\u52a8\u62df\u5408\uff08\u6587\u4e2d\u91c7\u7528\u53cc\u66f2\u7ebf\u4e0e\u5206\u6bb5\u7ebf\u6027\u5747\u53ef\uff0c\u7ed3\u679c\u8fd1\u4f3c\uff09\uff0c\u5e76\u7528\u81ea\u52a9\u6cd5\u91cf\u5316\u62df\u5408\u4e0d\u786e\u5b9a\u6027\u3002<br>\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0c\u4f5c\u8005\u58f0\u660e Vivace \u751f\u6210\u7684\u5bc6\u5ea6\u2013\u6e29\u5ea6\u66f2\u7ebf\u6e05\u6670\u5448\u73b0\u4e8c\u7ebf\u6027\u7279\u5f81\uff0c\u8868\u660e MLFF \u9996\u6b21\u5728\u805a\u5408\u7269\u4f53\u7cfb\u4e2d\u6355\u6349\u5230\u4e8c\u7ea7\u76f8\u53d8\u4fe1\u53f7\u3002<\/p>\n\n\n\n<p>\u4e09\u3001\u5b9e\u9a8c\u7ed3\u679c\u4e0e\u5bf9\u6bd4<br>3.1 \u4f53\u5bc6\u5ea6\uff08\u6807\u51c6\u6761\u4ef6\uff09<br>\u5728 10 \u79cd\u9009\u5b9a\u805a\u5408\u7269\u4e0e\u66f4\u5e7f\u8986\u76d6\u8bc4\u6d4b\u4e0a\uff0cVivace \u4e0e UMA \u7684\u603b\u4f53 MAE \u5206\u522b\u4e3a 0.04 \u4e0e 0.06 g\/cm\u00b3\uff0c\u5747\u4f18\u4e8e PCFF\uff080.07\uff09\u4e0e OPLS3e\uff080.10\uff09\u3002MACE-OFF \u672a\u4ee5\u805a\u5408\u7269\u6570\u636e\u8bad\u7ec3\uff0c\u4ecd\u8fbe 0.09 \u7684 MAE\uff0c\u663e\u793a\u4e00\u5b9a\u8fc1\u79fb\u6027\u3002\u901f\u5ea6\u65b9\u9762\uff0c\u7ecf\u5178\u529b\u573a\u4ecd\u5feb\u4e00\u4e2a\u6570\u91cf\u7ea7\u4ee5\u4e0a\uff1b\u5728 A100(80 GB) \u4e0a\u3001\u4ee5\u7ea6 8000 \u539f\u5b50 PS \u4f53\u7cfb\u30010.5 fs \u6b65\u957f\u8ba1\uff0cVivace \u4e0e MACE-OFF \u7684\u901f\u5ea6\u7ea6 0.52\/0.51 ns\/d\uff0cUMA \u56e0 i-PI\/\u5355\u5361\u9650\u5236\u7ea6 0.03 ns\/d\u3002<\/p>\n\n\n\n<p>3.2 \u6cdb\u5316\u80fd\u529b<br>\u5bf9\u8bad\u7ec3\u96c6\u4e2d\u51fa\u73b0\u4e0e\u672a\u51fa\u73b0\u7684\u805a\u5408\u7269\u5206\u522b\u7edf\u8ba1\uff0cVivace \u7684 MAE \u4ece 0.04 \u589e\u81f3 0.06 g\/cm\u00b3\uff0c\u4ecd\u4fdd\u6301\u53ef\u7528\u7684\u5916\u63a8\u7cbe\u5ea6\uff0c\u8868\u660e\u5bf9\u672a\u89c1\u5316\u5b66\u65cf\/\u6784\u578b\u5177\u6709\u4e00\u5b9a\u6cdb\u5316\u6027\u3002<\/p>\n\n\n\n<p>3.3 \u73bb\u7483\u5316\u8f6c\u53d8\u6e29\u5ea6<br>\u5728 10 \u79cd\u805a\u5408\u7269\u4e0a\uff0cVivace \u7684 Tg MAE \u4e3a 43 K\uff0cPCFF \u4e3a 49 K\uff0cMACE-OFF \u4e0e OPLS3e \u7a0d\u5dee\uff0862 K\/64 K\uff09\uff1b\u540c\u65f6\u89c2\u5bdf\u5230 Vivace\u3001MACE-OFF \u5f80\u5f80\u9ad8\u4f30 Tg\uff0c\u8fd9\u4e0e\u7ecf\u5178\u529b\u573a\u5148\u524d\u62a5\u9053\u4e00\u81f4\u3002<\/p>\n\n\n\n<p>3.4 \u9884\u8bad\u7ec3 vs \u5fae\u8c03\uff1a\u94fe\u95f4\u76f8\u4e92\u4f5c\u7528\u662f\u5173\u952e<br>\u4ec5\u4ee5\u975e\u5468\u671f\/\u5c0f\u7c07\u6570\u636e\u9884\u8bad\u7ec3\u7684 Vivace \u5728 MD \u4e0a\u4f1a\u663e\u8457\u4f4e\u4f30\u5bc6\u5ea6\uff08PolyArena MAE\u22480.60 g\/cm\u00b3\uff09\uff0c\u800c\u5e76\u975e\u201c\u6ca1\u89c1\u8fc7\u5468\u671f\u6570\u636e\u2192\u5e94\u529b\u5f20\u91cf\u5dee\u201d\u8fd9\u4e00\u7b80\u5355\u539f\u56e0\uff1b\u7ec6\u770b PolyDiss \u7684\u89e3\u79bb\u66f2\u7ebf\u53ef\u89c1\u9884\u8bad\u7ec3\u6a21\u578b\u7cfb\u7edf\u6027\u4f4e\u4f30\u94fe\u95f4\u89e3\u79bb\u80fd\uff0c\u8bf4\u660e\u94fe\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u5b9a\u91cf\u5efa\u6a21\u662f\u7a33\u5b9a MD \u7684\u5fc5\u8981\u6761\u4ef6\u3002<\/p>\n\n\n\n<p>3.5 \u622a\u65ad\u534a\u5f84\u5bf9\u7a33\u5b9a\u6027\u4e0e\u7cbe\u5ea6\u7684\u51b3\u5b9a\u6027\u4f5c\u7528<br>PCTFE \u4e2a\u6848\u663e\u793a\uff1a\u82e5 rmax&lt;6 \u00c5\uff0c\u6a21\u578b\u65e0\u6cd5\u6355\u6349\u5230\u94fe\u95f4\u675f\u7f1a\u80fd\uff0cMD \u8fc7\u7a0b\u4e2d\u94fe\u6761\u4f1a\u5f7c\u6b64\u6392\u65a5\u3001\u5c55\u5f00\uff0c\u5bfc\u81f4\u4f53\u7cfb\u5bc6\u5ea6\u584c\u9677\u81f3\u8fd1\u96f6\uff1b\u7ea6 6.5 \u00c5 \u8d77\u5bc6\u5ea6\u624d\u63a5\u8fd1\u5b9e\u9a8c\u503c\u3002MACE-OFF \u7684 rmax=4.5 \u00c5 \u5728 PCTFE \u4e0a\u4e5f\u51fa\u73b0\u7c7b\u4f3c\u95ee\u9898\uff1bUMA \u4ee5 6 \u00c5 \u672a\u51fa\u73b0\u6b64\u5d29\u584c\u3002Vivace \u901a\u8fc7\u201c\u957f\u7a0b\u7528\u5ec9\u4ef7\u4e0d\u53d8\u8fd0\u7b97\u3001\u77ed\u7a0b\u624d\u7528\u9ad8\u9636\u51e0\u4f55\u201d\u7684\u591a\u622a\u65ad\u67b6\u6784\uff0c\u5728\u4fdd\u8bc1\u5fc5\u8981\u7684\u56fe\u622a\u65ad\u534a\u5f84\u524d\u63d0\u4e0b\u517c\u987e\u6548\u7387\u3002<\/p>\n\n\n\n<p>\u56db\u3001\u6d88\u878d\u4e0e\u5de5\u7a0b\u6743\u8861<br>\uff081\uff09\u6807\u51c6\u201c\u529b\/\u5e94\u529b MAE\u201d\u5e76\u4e0d\u8db3\u4ee5\u9884\u6d4b MD \u7684\u53ef\u7528\u6027\uff0c\u9700\u5f15\u5165\u80fd\u771f\u5b9e\u53cd\u6620\u94fe\u95f4\u4f5c\u7528\u7684\u4efb\u52a1\uff08\u5982 PolyDiss \u89e3\u79bb\u66f2\u7ebf\uff09\u4e0e\u5b8f\u89c2\u7edf\u8ba1\u91cf\uff08\u5bc6\u5ea6\/Tg\uff09\u505a\u7aef\u5230\u7aef\u9a8c\u8bc1\u3002\uff082\uff09\u56fe\u622a\u65ad\u534a\u5f84\u662f\u63a7\u5236\u6a21\u62df\u7a33\u5b9a\u6027\u7684\u786c\u7ea6\u675f\uff1b\u201c\u52a0\u6df1\u6d88\u606f\u4f20\u9012\u5c42\u6570\u201d\u4e0d\u7b49\u4ef7\u4e8e\u201c\u589e\u5927\u56fe\u622a\u65ad\u201d\uff0c\u4e14\u8fc7\u5927\u611f\u53d7\u91ce\u4f1a\u964d\u4f4e\u591a\u5361\u5e76\u884c\u6548\u7387\u3002\uff083\uff09\u5728\u76f8\u540c\u786c\u4ef6\/\u5f15\u64ce\u4e0b\u7ecf\u5178\u529b\u573a\u4ecd\u663e\u8457\u66f4\u5feb\uff0c\u4f46 MLFF \u5df2\u80fd\u5728\u53ef\u63a5\u53d7\u901f\u5ea6\u4e0b\u7ed9\u51fa\u4e0e\u5b9e\u9a8c\u76f8\u7b26\u7684\u5b8f\u89c2\u6027\u8d28\u3002<\/p>\n\n\n\n<p>\u4e94\u3001\u79d1\u5b66\u610f\u4e49\u4e0e\u5c40\u9650<br>\u610f\u4e49\uff1a\u8bba\u6587\u9996\u6b21\u5c55\u793a\u201c\u4ec5\u51ed ab initio \u8bad\u7ec3\u201d\u7684 MLFF \u80fd\u5728\u805a\u5408\u7269\u4e2d\u6355\u6349\u4e8c\u7ea7\u76f8\u53d8\uff0c\u5e76\u5728\u8de8\u6750\u6599\u7684\u5b9e\u9a8c\u5bc6\u5ea6\/Tg \u4e0a\u8fbe\u5230\u4e0e\u6216\u4f18\u4e8e\u7ecf\u5178\u529b\u573a\u7684\u6c34\u5e73\uff0c\u4e3a\u201c\u5168\u4eff\u771f\u6750\u6599\u8bbe\u8ba1\u7ba1\u7ebf\u201d\u6253\u4e0b\u57fa\u7840\uff1b\u540c\u65f6\u7ed9\u51fa\u6570\u636e\/\u534f\u8bae\/\u8bc4\u6d4b\u5168\u5957\u8981\u7d20\uff0c\u4e3a\u9886\u57df\u6807\u51c6\u5316\u8bc4\u6d4b\u63d0\u4f9b\u6293\u624b\u3002\u5c40\u9650\uff1a\u7ecf\u5178\u529b\u573a\u5728\u901f\u5ea6\u4e0a\u7684\u4f18\u52bf\u4ecd\u660e\u663e\uff1b\u4e0d\u540c MD \u5f15\u64ce\/\u5b9e\u73b0\u5bfc\u81f4\u901f\u5ea6\u4e0d\u53ef\u76f4\u63a5\u53ef\u6bd4\uff1b\u4e2a\u522b\u805a\u5408\u7269\/\u8bbe\u5b9a\u4e0b MD \u4f1a\u5931\u8d25\uff1bTg \u4e0e\u5ba4\u6e29\u5bc6\u5ea6\u7684\u51c6\u786e\u6027\u5e76\u975e\u4e25\u683c\u6b63\u76f8\u5173\uff0c\u63d0\u793a\u8fd8\u9700\u5f15\u5165\u66f4\u4e30\u5bcc\u7684\u53ef\u89c2\u6d4b\u91cf\u4e0e\u591a\u5c3a\u5ea6\u8026\u5408\u3002<\/p>\n\n\n\n<p>\u516d\u3001\u53ef\u590d\u73b0\u5b9e\u8df5\u8981\u70b9\uff08\u9762\u5411\u5de5\u7a0b\u843d\u5730\uff09<br>1\uff09\u8bad\u7ec3\u6570\u636e\uff1a\u5fc5\u987b\u6df7\u5408\u5305\u542b\u94fe\u5185\uff08PolyPack\/PolyCrop\uff09\u4e0e\u94fe\u95f4\uff08PolyDiss\uff09\u76f8\u4e92\u4f5c\u7528\u7684\u6570\u636e\uff0c\u907f\u514d\u4ec5\u4ee5\u975e\u5468\u671f\u7c07\u9884\u8bad\u7ec3\u5bfc\u81f4\u7684\u201c\u94fe\u95f4\u76f8\u4e92\u4f5c\u7528\u504f\u5f31\u201d\u3002<br>2\uff09\u56fe\u622a\u65ad\u7b56\u7565\uff1a\u4ee5 rmax\u22656.5 \u00c5 \u4f5c\u4e3a\u8d77\u70b9\uff08\u5bf9 PCTFE \u5c24\u4e3a\u654f\u611f\uff09\uff0c\u5e76\u4f7f\u7528\u201c\u957f\u7a0b\u4e0d\u53d8\u3001\u77ed\u7a0b\u7b49\u53d8\u201d\u7684\u591a\u622a\u65ad\u5b9e\u73b0\u63d0\u5347\u7a33\u5b9a\u6027\u4e0e\u6548\u7387\u3002<br>3\uff09MD \u534f\u8bae\uff1a\u6cbf\u7528 21 \u6b65\u4e03\u5faa\u73af\u7684\u81f4\u5bc6\u4e0e\u5e73\u8861\u6d41\u7a0b\uff08Tmax=700 K\uff1bPmax=5\u00d710\u2074 bar\uff1b0.5 fs \u6b65\u957f\uff1bNose-Hoover \u70ed\u6d74\/\u67f1\u585e\u53c2\u6570\u5982\u6587\u6240\u5217\uff09\uff0c\u786e\u4fdd\u4e0d\u540c\u529b\u573a\u95f4\u5bf9\u6bd4\u7684\u516c\u5e73\u6027\u3002<br>4\uff09Tg \u8bc4\u4f30\uff1a\u56f4\u7ed5\u5b9e\u9a8c Tg \u505a 17 \u70b9\u3001\u6bcf\u70b9 3 \u6b21\u3001\u5404 1 \u4e07\u539f\u5b50\u7684\u5bc6\u5ea6-\u6e29\u5ea6\u66f2\u7ebf\uff0c\u91c7\u7528\u5168\u81ea\u52a8\u62df\u5408\u5e76\u7528\u81ea\u52a9\u6cd5\u7ed9\u51fa\u4e0d\u786e\u5b9a\u5ea6\uff1b\u6ce8\u610f Tg \u4e0e\u5ba4\u6e29\u5bc6\u5ea6\u7684\u8bef\u5dee\u5e76\u975e\u5f3a\u76f8\u5173\uff0c\u5e94\u5206\u522b\u8bc4\u4f30\u3002<br>5\uff09\u901f\u5ea6\u8bc4\u6d4b\uff1a\u7edf\u4e00\u5728 LAMMPS+ML-IAP(Kokkos) \u4e0e\u76f8\u540c GPU \u62d3\u6251\u4e0b\u6d4b\u8bd5\uff1b\u82e5\u4f7f\u7528 UMA\uff08i-PI\uff09\uff0c\u9700\u5355\u5217\u901f\u5ea6\u5e76\u6ce8\u660e\u4e0d\u53ef\u76f4\u63a5\u5bf9\u6bd4\u3002<\/p>\n\n\n\n<p>\u4e03\u3001\u5c55\u671b<br>\u6570\u636e\u4fa7\u53ef\u6269\u5c55\u5230\u66f4\u5e7f\u5143\u7d20\u4e0e\u5de5\u51b5\uff08\u6eb6\u5242\u3001\u5171\u6df7\u3001\u5171\u805a\u3001\u586b\u6599\uff09\uff1b\u6a21\u578b\u4fa7\u7ed3\u5408\u4e3b\u52a8\u5b66\u4e60\u4e0e\u5728\u7ebf\u7a33\u5b9a\u6027\u6307\u793a\u5668\uff0c\u9488\u5bf9\u201c\u94fe\u95f4\u4f5c\u7528\/\u622a\u65ad\u534a\u5f84\u201d\u81ea\u9002\u5e94\u91c7\u6837\uff1b\u591a\u5c3a\u5ea6\u4fa7\u5c06 MLFF \u4e0e\u7c97\u7c92\u5316\/\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b\u8026\u5408\uff0c\u6865\u63a5\u52a0\u5de5\u5de5\u827a\u5c3a\u5ea6\uff1b\u53ef\u89c2\u6d4b\u4fa7\u5f15\u5165\u66f4\u591a\u70ed\u673a\u68b0\u4e0e\u8f93\u8fd0\u6027\u8d28\uff0c\u63a8\u52a8\u4ece\u201c\u5bc6\u5ea6\/Tg\u201d\u5230\u201c\u5168\u5c5e\u6027\u56fe\u8c31\u201d\u7684\u7aef\u5230\u7aef\u9a8c\u8bc1\u95ed\u73af\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u805a\u5408\u7269\u5177\u6709\u591a\u5c3a\u5ea6\u3001\u5f3a\u76f8\u4e92\u4f5c\u7528\u8026\u5408\u7b49\u590d\u6742\u6027\uff0c\u4f20\u7edf\u7ecf\u5178\u529b\u573a\uff08\u5982 PCFF\/OPLS\uff09\u5728\u53ef\u8fc1\u79fb\u6027\u4e0e\u7cbe\u5ea6\u4e0a\u5e38\u53d7\u9650\uff0c\u800c\u4ece [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"default","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","ast-disable-related-posts":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"set","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"footnotes":""},"categories":[36],"tags":[39,79,71],"class_list":["post-6424","post","type-post","status-publish","format-standard","hentry","category-36","tag-ai","tag-microsoft","tag-physics"],"rttpg_featured_image_url":null,"rttpg_author":{"display_name":"NullThought","author_link":"https:\/\/nullthought.net\/?author=1"},"rttpg_comment":0,"rttpg_category":"<a href=\"https:\/\/nullthought.net\/?cat=36\" rel=\"category\">\u79d1\u5b66<\/a>","rttpg_excerpt":"\u805a\u5408\u7269\u5177\u6709\u591a\u5c3a\u5ea6\u3001\u5f3a\u76f8\u4e92\u4f5c\u7528\u8026\u5408\u7b49\u590d\u6742\u6027\uff0c\u4f20\u7edf\u7ecf\u5178\u529b\u573a\uff08\u5982 PCFF\/OPLS\uff09\u5728\u53ef\u8fc1\u79fb\u6027\u4e0e\u7cbe\u5ea6\u4e0a\u5e38\u53d7\u9650\uff0c\u800c\u4ece&hellip;","_links":{"self":[{"href":"https:\/\/nullthought.net\/index.php?rest_route=\/wp\/v2\/posts\/6424","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/nullthought.net\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/nullthought.net\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/nullthought.net\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/nullthought.net\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=6424"}],"version-history":[{"count":1,"href":"https:\/\/nullthought.net\/index.php?rest_route=\/wp\/v2\/posts\/6424\/revisions"}],"predecessor-version":[{"id":6426,"href":"https:\/\/nullthought.net\/index.php?rest_route=\/wp\/v2\/posts\/6424\/revisions\/6426"}],"wp:attachment":[{"href":"https:\/\/nullthought.net\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=6424"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/nullthought.net\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=6424"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/nullthought.net\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=6424"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}