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\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Science\u5b50\u520a\uff0c\u7406\u89e3\u66f4\u771f\u5b9e\u7684\u6eb6\u6db2\uff0cML\u529b\u573a\u5c06\u901f\u5ea6\u63d0\u5347\u516d\u4e2a\u6570\u91cf\u7ea7\uff0c\u66f4\u9ad8\u6548\u8868\u5f81\u6c34\u5206\u5b50\u65f6\u7a7a\u5173\u7cfb<\/a><\/p>\n

<\/a><\/p>\n

\u7f16\u8f91\u4e28toileter<\/p>\n

\u6c34\u4e0d\u4ec5\u662f\u4eba\u7c7b\u6700\u719f\u6089\u7684\u7269\u8d28\u4e4b\u4e00\uff0c\u4e5f\u662f\u7269\u7406\u5316\u5b66\u60a0\u4e45\u5386\u53f2\u4e2d\u7684\u6838\u5fc3\u4eba\u7269\u3002\u5176\u5206\u5b50\u95f4\u5177\u6709\u7684\u56db\u9762\u4f53\u6392\u5217\u4e0e\u7f51\u7edc\u76f8\u4e92\u4f5c\u7528\u4f7f\u5176\u6709\u522b\u4e8e\u7b80\u5355\u6db2\u4f53\u3002<\/p>\n

\u957f\u4e45\u4ee5\u6765\uff0c\u5173\u4e8e\u6c34\u4e2d\u662f\u5426\u5b58\u5728\u6db2-\u6db2\u4e34\u754c\u70b9 \uff08LLCP\uff09\uff0c\u59cb\u7ec8\u6ca1\u6709\u5f97\u51fa\u4e00\u4e2a\u5177\u4f53\u7684\u7ed3\u679c\u3002\u800c\u9664\u6b64\u4e4b\u5916\uff0c\u7814\u7a76\u4eba\u5458\u5bf9\u6c34\uff0c\u5c24\u5176\u662f\u5f53\u5b83\u4f5c\u4e3a\u6eb6\u5242\u7684\u7406\u89e3\uff0c\u4ecd\u4e0d\u5b8c\u6574\u3002<\/p>\n

\u4e3a\u4e86\u89e3\u51b3\u5728\u5176\u5b83\u5316\u5b66\u7269\u8d28\u7684\u5f15\u5165\u540e\u9700\u8981\u6280\u672f\u5408\u7406\u5730\u8868\u793a\u6c34\u7684\u70ed\u529b\u5b66\u4e0e\u52a8\u529b\u5b66\u7279\u6027\u7684\u95ee\u9898\uff0c\u97e9\u56fd\u9996\u5c14\u56fd\u7acb\u5927\u5b66\u7684\u56e2\u961f\u63d0\u51fa\u91c7\u7528\u673a\u5668\u5b66\u4e60\u529b\u573a\uff08MLFF\uff09\u901a\u8fc7\u6df1\u5ea6\u52bf\u80fd\u5206\u5b50\u52a8\u529b\u5b66 \uff08DPMD\uff09\u6765\u68c0\u67e5\u6c34\u7684\u65f6\u7a7a\u8868\u5f81\u7684\u65b9\u6848\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cSpatiotemporal characterization of water diffusion anomalies in saline solutions using machine learning force field<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e2024\u5e7412\u670811\u65e5\u520a\u767b\u4e8e\u300aScience Advances<\/em>\u300b\u3002<\/p>\n

<\/a><\/p>\n

\u76ee\u524d\uff0c\u5927\u591a\u6570\u6c34\u6a21\u578b\u90fd\u65e0\u6cd5\u5145\u5206\u6355\u6349\u52a0\u76d0\u4e4b\u540e\u6c34\u7684\u52a8\u6001\u884c\u4e3a\u3002\u867d\u7136\u7ecf\u5178\u529b\u573a\u63d0\u4f9b\u4e86\u91cd\u8981\u7684\u89c1\u89e3\uff0c\u4f46\u5b83\u4eec\u7684\u7b80\u5316\u548c\u52a8\u6001\u7535\u8377\u6548\u5e94\u7684\u7701\u7565\u53ef\u80fd\u4f1a\u626d\u66f2\u6211\u4eec\u5bf9\u6c34\u771f\u5b9e\u884c\u4e3a\u7684\u7406\u89e3\u3002<\/p>\n

MLFF \u5728\u6750\u6599\u79d1\u5b66\u7b49\u9886\u57df\u7684\u5e94\u7528\u4f18\u52bf\u4e0e\u5728\u51e0\u767e\u4e2a\u539f\u5b50\u7ec4\u6210\u7684\u7cfb\u7edf\u4e2d\u6bd4\u7b2c\u4e00\u6027\u539f\u7406\u65b9\u6cd5\u8981\u5feb\u516d\u4e2a\u6570\u91cf\u7ea7\u4ee5\u4e0a\u7684\u5904\u7406\u901f\u5ea6\u8ba9\u5b83\u5728\u6240\u6709\u65b9\u6848\u4e2d\u8131\u9896\u800c\u51fa\u3002<\/p>\n

DPMD\u65b9\u6cd5<\/strong><\/p>\n

\u6df1\u5ea6\u52bf\u80fd MD \uff08DPMD\uff09\uff0c\u4e00\u79cd\u6d41\u884c\u7684 MLFF \u6a21\u578b\uff0c\u88ab\u56e2\u961f\u7528\u4e8e\u7814\u7a76\u76d0\u6eb6\u6db2\u4e2d\u7684\u6c34\u52a8\u529b\u5b66\u3002<\/p>\n

\u4ed6\u4eec\u5c06 DPMD \u4e0e\u5176\u4ed6\u6a21\u62df\u6c34\u548c\u79bb\u5b50\u52a8\u529b\u5b66\u7684\u65e2\u5b9a\u65b9\u6cd5\u8fdb\u884c\u6bd4\u8f83\u5206\u6790\uff0c\u4f8b\u5982\u5177\u6709\u7b80\u5355\u70b9\u7535\u8377\u6a21\u578b \uff08SPC\/Fw\uff09\u548c Joung-Cheatham \u6a21\u578b \uff08JC\uff09\u7684\u7075\u6d3b\u53d8\u4f53\u7684 MD \u7b49\u3002<\/p>\n

\u6709\u55dc\u78b1\u6027\u9633\u79bb\u5b50 Li \u548c Na \u7684\u76d0\u6eb6\u6db2\u968f\u7740\u6d53\u5ea6\u7684\u589e\u52a0\u800c\u8868\u73b0\u51fa\u6c34\u52a8\u529b\u5b66\u7684\u51cf\u901f\uff0c\u5728\u6240\u6709\u8003\u8651\u7684\u6a21\u578b\u4e2d\u90fd\u89c2\u5bdf\u5230\u4e86\u8fd9\u79cd\u73b0\u8c61\u3002<\/p>\n

\u5c3d\u7ba1\u4e0d\u540c\u6a21\u578b\u4e4b\u95f4\u7684\u5b9a\u91cf\u4e00\u81f4\u6027\u4e0d\u540c\uff0c\u4f46\u5728\u8bf8\u591a\u62a5\u544a\u4e2d\u90fd\u89c2\u5bdf\u5230\u4e86\u8fd9\u4e00\u8d8b\u52bf\u3002\u4f46\uff0c\u4ece\u7ed3\u679c\u89c2\u5bdf\uff0c\u7eaf\u6c34\u7684\u6a21\u62df\u4e0e\u5b9e\u9a8c\u57fa\u51c6\u4e0d\u540c\uff0c\u8fd9\u662f\u8bb8\u591a DFT \u6cdb\u51fd\u7684\u5e38\u89c1\u95ee\u9898\u3002\u5f52\u56e0\u4e8e\u8fc7\u5ea6\u7ed3\u6784\u5316\uff0c\u8fd9\u53ef\u80fd\u5bfc\u81f4\u9ad8\u4f30\u76d0\u5bf9\u6c34\u52a8\u529b\u5b66\u7684\u5f71\u54cd\u3002<\/p>\n

<\/a><\/p>\n

\u56fe 1\uff1a\u5728\u5404\u79cd\u6a21\u62df\u6a21\u578b\u548c\u5b9e\u9a8c\u57fa\u51c6\u4e2d\u76d0\u6eb6\u6db2\u4e2d\u6c34\u7684\u6269\u6563\u7279\u6027\u6bd4\u8f83\u3002<\/section>\n

\u6539\u53d8\u79bb\u5b50\u5468\u56f4\u7684\u80fd\u91cf\u666f\u89c2\uff0c\u7279\u522b\u662f\u901a\u8fc7\u6539\u53d8\u80fd\u91cf\u52bf\u5792\u4ee5\u4f7f\u6c34\u4ece\u6eb6\u5242\u5316\u58f3\u4e2d\u91ca\u653e\u6216\u9038\u51fa\uff0c\u4e3a\u89c2\u5bdf\u5230\u7684\u6269\u6563\u52a0\u901f\u63d0\u4f9b\u4e86\u53ef\u884c\u7684\u89e3\u91ca\u3002\u4f46\u662f\uff0c\u5f53\u52a8\u6001\u5f02\u8d28\u6027\u7684\u5047\u8bbe\u4e0d\u518d\u9002\u7528\u65f6\uff0c\u5bf9\u6c34\u52a8\u529b\u5b66\u5982\u4f55\u53d8\u5316\u7684\u7814\u7a76\u662f\u4e00\u4e2a\u6709\u8da3\u7684\u95ee\u9898\u3002<\/p>\n

\u63a2\u7d22\u6c34\u7684\u91cd\u65b0\u53d6\u5411\u52a8\u529b\u5b66\u6216\u76d0\u7684\u71b5\u5f71\u54cd\u662f\u8fdb\u4e00\u6b65\u7814\u7a76\u7684\u4e00\u4e2a\u6709\u8da3\u65b9\u5411\u3002\u7136\u800c\uff0c\u56e2\u961f\u7684\u91cd\u70b9\u88ab\u5438\u5f15\u5230\u6c34\u5206\u5b50\u7684\u534f\u540c\u8fd0\u52a8\u4e0a\u3002\u6700\u8fd1\u5bf9\u76d0\u6eb6\u6db2\u4f7f\u7528\u6a21\u5f0f\u8026\u5408\u7406\u8bba \uff08MCT\uff09 \u7684\u7814\u7a76\uff0c\u5f3a\u8c03\u6c34\u7684\u65f6\u95f4\u4f9d\u8d56\u6027\u76f8\u5173\u52a8\u529b\u5b66\u53ef\u4ee5\u63d0\u4f9b\u4e00\u4e2a\u6709\u4ef7\u503c\u7684\u6846\u67b6\u3002<\/p>\n

\u867d\u7136\u76ee\u524d\u7684\u6a21\u578b\u80fd\u6355\u6349\u5230\u76d0\u6dfb\u52a0\u540e\u6c34\u52a8\u529b\u5b66\u7684\u51cf\u6162\uff0c\u4f46\u5b83\u4eec\u5e76\u6ca1\u6709\u53cd\u9a73\u52a8\u529b\u5b66\u589e\u5f3a\u53ef\u80fd\u6e90\u4e8e\u52a0\u901f\u677e\u5f1b\u8fc7\u7a0b\u7684\u5047\u8bbe\u3002<\/p>\n

\u76f8\u6bd4\u4e4b\u4e0b\uff0cDPMD \u6a21\u578b\u63ed\u793a\u4e86\u4e0d\u540c\u7684\u884c\u4e3a\u3002\u5728\u6dfb\u52a0\u79bb\u6db2\u76d0\u7684\u60c5\u51b5\u4e0b\uff0c\u5176\u80fd\u51c6\u786e\u518d\u73b0\u6c34\u52a8\u529b\u5b66\u52a0\u901f\u5ea6\u7684\u72ec\u7279\u80fd\u529b\uff0c\u7a81\u51fa\u4e86 DPMD \u5728\u5404\u79cd\u6a21\u578b\u4e2d\u6355\u83b7\u5f02\u5e38\u6c34\u52a8\u529b\u5b66\u7684\u5173\u952e\u5b9a\u6027\u5dee\u5f02\u3002<\/p>\n

\u6f5c\u5728\u52a8\u6001\u8054\u7cfb<\/strong><\/p>\n

\u6d4b\u8bd5\u7cfb\u7edf\u901a\u5e38\u7531\u5927\u7ea6 100 \u4e2a\u6c34\u5206\u5b50\u7ec4\u6210\uff0c\u5176\u4e2d\u53ef\u7528\u7684\u5206\u6790\u65f6\u95f4\u5c3a\u5ea6\u975e\u5e38\u6709\u9650\u3002\u8fd9\u79cd\u60c5\u51b5\u4f7f MLFF \u4f5c\u4e3a\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u66ff\u4ee3\u65b9\u6848\u7684\u5173\u952e\u4f18\u52bf\u5f97\u4ee5\u51f8\u663e\u3002<\/p>\n

\u5b83\u4e0d\u4ec5\u5c06\u81ea\u5df1\u786e\u7acb\u4e3a\u4e00\u79cd\u53ef\u884c\u7684\u65b9\u6cd5\uff0c\u800c\u4e14\u8fd8\u4fc3\u8fdb\u4e86\u7814\u7a76\u56e2\u961f\u5bf9\u6c34\u52a8\u529b\u5b66\u7684\u7406\u89e3\u3002\u8fd9\u662f\u901a\u8fc7\u6709\u6548\u7ba1\u7406\u5927\u89c4\u6a21\u6a21\u62df\u7684\u8ba1\u7b97\u9700\u6c42\uff0c\u540c\u65f6\u4fdd\u7559\u7b2c\u4e00\u6027\u539f\u7406\u7406\u8bba\u7684\u5b9d\u8d35\u89c1\u89e3\u6765\u5b9e\u73b0\u7684\u3002<\/p>\n

\u56e2\u961f\u5c06\u6ce8\u610f\u529b\u8f6c\u5411\u56db\u70b9\u6613\u611f\u6027\u3002\u5728\u4ed6\u4eec\u7684\u7814\u7a76\u65b9\u6cd5\u4e2d\u89c2\u5bdf\u5230\uff0cNaCl \u4ea7\u751f\u7684\u5cf0\u9ad8\u4e8e\u7eaf\u6c34\uff0c\u800c KCl \u4ea7\u751f\u7684\u5cf0\u8f83\u4f4e\u3002\u8fd9\u4e00\u89c2\u5bdf\u7ed3\u679c\u53ef\u80fd\u4e0e\u5b9e\u9a8c\u89c2\u5bdf\u5230\u7684\u9ad8\u6d53\u5ea6 KCl \u6eb6\u6db2\u4e2d\u589e\u5f3a\u7684\u6c34\u6269\u6563\u7387\u6291\u5236\u6709\u5173\u3002<\/p>\n

DPMD \u6a21\u578b\u8fd8\u663e\u793a\uff0c\u5728\u6700\u4f4e\u6d53\u5ea6\u4e0b\uff0cKCl \u6eb6\u6db2\u4e2d\u7684\u5cf0\u9ad8\u5448\u4e0d\u76f8\u5e72\u3002\u8fd9\u4e9b\u53d1\u73b0\u8868\u660e\uff0c\u4e0d\u540c\u6a21\u578b\u7684\u80fd\u529b\u6709\u4e00\u4e2a\u5149\u8c31\u6765\u63cf\u8ff0\u6c34\u52a8\u529b\u5b66\u7684\u65f6\u7a7a\u76f8\u5173\u6027\uff0c\u8fd9\u53d6\u51b3\u4e8e\u76d0\u7684\u7c7b\u578b\u548c\u6d53\u5ea6\u3002<\/p>\n

<\/a><\/p>\n

\u56fe 2\uff1a\u901a\u8fc7\u4e09\u4e2a\u8ba1\u7b97\u6a21\u578b\u5206\u6790\u4e86 NaCl \u548c KCl \u6eb6\u6db2\u4e2d\u4e0d\u540c\u6d53\u5ea6\u6c34\u7684\u56db\u70b9\u6613\u611f\u6027\u3002<\/section>\n

\u8003\u8651\u5230\u5728\u5f1b\u8c6b\u65f6\u95f4\u548c\u76f8\u5173\u957f\u5ea6\u4e2d\u89c2\u5bdf\u5230\u7684\u5f02\u5e38\u503c\uff0c\u8fd9\u4e9b\u5206\u6790\u4f3c\u4e4e\u90fd\u4e0d\u80fd\u5b8c\u5168\u89e3\u91ca\u6269\u6563\u7387\u3002\u56e2\u961f\u5efa\u8bae\u901a\u8fc7\u957f\u5ea6\u5c3a\u5ea6\u548c\u65f6\u95f4\u5c3a\u5ea6\u7684\u7efc\u5408\u89c6\u89d2\u6765\u66f4\u597d\u5730\u4e86\u89e3\u6269\u6563\u7387\u3002<\/p>\n

\u63a2\u7d22\u4e0e\u53d1\u5c55<\/strong><\/p>\n

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\u8fd9\u79cd\u6bd4\u8f83\u4e0d\u4ec5\u8bc1\u660e\u4e86 DPMD \u7684\u4f18\u8d8a\u6027\uff0c\u4e5f\u4e3a\u66f4\u6df1\u5165\u5730\u63a2\u7d22\u4e0d\u540c\u73af\u5883\u4e2d\u6c34\u5206\u5b50\u7684\u65f6\u7a7a\u76f8\u5173\u6027\u6253\u5f00\u4e86\u5927\u95e8\u3002<\/p>\n

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