{"id":266848,"date":"2025-05-16T07:02:15","date_gmt":"2025-05-15T23:02:15","guid":{"rendered":"\/\/m.iemloyee.com\/?p=266848"},"modified":"2025-05-15T22:22:17","modified_gmt":"2025-05-15T14:22:17","slug":"%e5%a4%a9%e6%b4%a5%e5%a4%a7%e5%ad%a6%e5%88%86%e5%ad%90%e7%a0%94%e7%a9%b6%e9%99%a2%e9%99%88%e6%98%9f%e8%af%be%e9%a2%98%e7%bb%84jctc%ef%bc%9a%e5%9f%ba%e4%ba%8e%e8%87%aa%e9%80%82%e5%ba%94%e9%87%87","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=266848","title":{"rendered":"\u5929\u6d25\u5927\u5b66\u5206\u5b50+\u7814\u7a76\u9662\u9648\u661f\u8bfe\u9898\u7ec4JCTC\uff1a\u57fa\u4e8e\u81ea\u9002\u5e94\u91c7\u6837\u52a0\u901fReaxFF\u53cd\u5e94\u529b\u573a\u4f18\u5316"},"content":{"rendered":"<p>\u7b2c\u4e00\u4f5c\u8005\uff1a\u674e\u723d<\/p>\n<p>\u901a\u8baf\u4f5c\u8005\uff1a\u9648\u661f\uff1b\u5f20\u4f1f\u4f1f\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0<\/p>\n<p>\u901a\u8baf\u5355\u4f4d\uff1a\u5929\u6d25\u5927\u5b66\u5206\u5b50+\u7814\u7a76\u9662\uff1b\u5929\u6d25\u5de5\u4e1a\u5927\u5b66\u5316\u5b66\u5de5\u7a0b\u4e0e\u6280\u672f\u5b66\u9662<\/p>\n<p>\u8bba\u6587DOI\uff1a10.1021\/acs.jctc.4c01748\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0<\/p>\n<p>&nbsp;<\/p>\n<p>\u5168\u6587\u901f\u89c8\uff1a\u00a0<\/p>\n<p>\u56e2\u961f\u63d0\u51fa\u4e00\u79cd\u57fa\u4e8e\u81ea\u9002\u5e94\u91c7\u6837\u7684ReaxFF\u529b\u573a\u4f18\u5316\u7b56\u7565\uff0c\u7a81\u7834\u4f20\u7edf\u4f18\u5316\u65b9\u6cd5\u5bf9\u521d\u59cb\u731c\u6d4b\u4f9d\u8d56\u5f3a\u3001\u6548\u7387\u4f4e\u7684\u95ee\u9898\u3002\u8be5\u65b9\u6cd5\u663e\u8457\u63d0\u9ad8\u4e86\u53c2\u6570\u4f18\u5316\u7684\u6548\u7387\u4e0e\u7cbe\u5ea6\uff0c\u5e76\u6210\u529f\u6a21\u62df\u94dc\u8868\u9762\u5728\u6c34\u4f5c\u7528\u4e0b\u7684\u91cd\u6784\u673a\u5236\uff0c\u4e0e\u5b9e\u9a8c\u7ed3\u679c\u9ad8\u5ea6\u4e00\u81f4\uff0c\u4e3a\u590d\u6742\u53cd\u5e94\u4f53\u7cfb\u7684\u7cbe\u51c6\u5efa\u6a21\u63d0\u4f9b\u4e86\u65b0\u65b9\u6cd5\u5b66\u652f\u6491\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u80cc\u666f\u4ecb\u7ecd\uff1a<\/p>\n<p>\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u901a\u8fc7\u539f\u5b50\u5c3a\u5ea6\u7684\u52a8\u6001\u6f14\u5316\uff0c\u63ed\u793a\u6750\u6599\u7684\u5fae\u89c2\u884c\u4e3a\u4e0e\u5b8f\u89c2\u6027\u80fd\u4e4b\u95f4\u7684\u5173\u8054\uff0c\u662f\u6750\u6599\u79d1\u5b66\u4e0e\u5316\u5b66\u7814\u7a76\u7684\u6838\u5fc3\u5de5\u5177\u3002ReaxFF\u53cd\u5e94\u529b\u573a\u56e0\u5176\u5bf9\u5316\u5b66\u952e\u52a8\u6001\u8fc7\u7a0b\u7684\u7cbe\u786e\u63cf\u8ff0\uff0c\u5728\u590d\u6742\u5316\u5b66\u53cd\u5e94\u4f53\u7cfb\u7684\u6a21\u62df\u4e2d\u5177\u6709\u72ec\u7279\u4f18\u52bf\u3002\u7136\u800c\uff0cReaxFF\u529b\u573a\u53c2\u6570\u4f18\u5316\u6d89\u53ca\u9ad8\u7ef4\u53c2\u6570\u7a7a\u95f4\uff0c\u4f20\u7edf\u65b9\u6cd5\u4f9d\u8d56\u4eba\u5de5\u7ecf\u9a8c\u7684\u521d\u59cb\u731c\u6d4b\uff0c\u4f18\u5316\u8fc7\u7a0b\u8017\u65f6\u3001\u6536\u655b\u56f0\u96be\uff0c\u4e14\u6613\u9677\u5165\u5c40\u90e8\u6700\u4f18\uff0c\u9650\u5236\u4e86\u5176\u5728\u66f4\u5e7f\u6cdb\u4f53\u7cfb\u4e2d\u7684\u5e94\u7528\u3002\u56e0\u6b64\uff0c\u5f00\u53d1\u4e00\u79cd\u517c\u5177\u5168\u5c40\u641c\u7d22\u80fd\u529b\u548c\u9ad8\u6548\u6027\u7684\u53c2\u6570\u4f18\u5316\u65b9\u6cd5\uff0c\u5df2\u6210\u4e3a\u63d0\u5347ReaxFF\u9002\u7528\u8303\u56f4\u7684\u5173\u952e\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u672c\u6587\u4eae\u70b9<\/p>\n<p>\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u81ea\u9002\u5e94\u91c7\u6837\u7684\u521b\u65b0\u65b9\u6cd5\uff0c\u901a\u8fc7\u751f\u6210\u9ad8\u8d28\u91cf\u7684\u521d\u59cb\u53c2\u6570\u731c\u6d4b\uff0c\u7ed3\u5408\u4e09\u6761\u4f18\u5316\u8def\u7ebf\uff0c\u663e\u8457\u63d0\u5347\u4e86\u53c2\u6570\u4f18\u5316\u7684\u6548\u7387\u548c\u7cbe\u5ea6\u3002\u8fd9\u4e00\u65b9\u6cd5\u5c06\u4f20\u7edf\u201c\u7ecf\u9a8c\u8c03\u53c2\u201d\u8f6c\u53d8\u4e3a\u201c\u6570\u636e\u9a71\u52a8\u201d\u8303\u5f0f\uff0c\u5927\u5e45\u51cf\u5c11\u4e86\u9ad8\u7ef4\u53c2\u6570\u7a7a\u95f4\u7684\u641c\u7d22\u91cf\uff0c\u5f00\u53d1\u51fa\u5feb\u901f\u3001\u51c6\u786e\u4e14\u53ef\u9760\u7684ReaxFF\u529b\u573a\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u56fe\u6587\u89e3\u6790<\/p>\n<p>\u5728\u672c\u7814\u7a76\u4e2d\uff0c\u9488\u5bf9\u4f20\u7edfReaxFF\u53cd\u5e94\u529b\u573a\u4f18\u5316\u65b9\u6cd5\uff08\u5982\u987a\u5e8f\u5355\u53c2\u6570\u629b\u7269\u7ebf\u5916\u63a8\u6cd5\uff09\u9ad8\u5ea6\u4f9d\u8d56\u521d\u59cb\u53c2\u6570\u731c\u6d4b\u3001\u6613\u9677\u5165\u5c40\u90e8\u6700\u4f18\u7684\u5c40\u9650\u6027\uff0c\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u81ea\u9002\u5e94\u91c7\u6837\u7b56\u7565\uff0c\u65e8\u5728\u63d0\u9ad8\u9ad8\u8d28\u91cf\u521d\u59cb\u53c2\u6570\u731c\u6d4b\u7684\u8bc6\u522b\u6548\u7387\uff0c\u4ece\u800c\u663e\u8457\u589e\u5f3a\u4f18\u5316\u8fc7\u7a0b\u7684\u5168\u5c40\u6027\u548c\u53ef\u9760\u6027\u3002\u8be5\u7b56\u7565\u9996\u5148\u5bf9\u9ad8\u7ef4\u53c2\u6570\u7a7a\u95f4\u8fdb\u884c\u5747\u5300\u91c7\u6837\uff0c\u968f\u540e\u4ee5\u786e\u5b9a\u7684\u6700\u4f18\u70b9\u9644\u8fd1\u4e3a\u91cd\u70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loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-266849\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72471-11.png\" alt=\"\" width=\"1504\" height=\"777\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72471-11.png 1504w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72471-11-300x155.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72471-11-768x397.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72471-11-1024x529.png 1024w\" sizes=\"(max-width: 1504px) 100vw, 1504px\" \/><\/p>\n<p>\u56fe 1. ReaxFF\u53cd\u5e94\u529b\u573a\u53c2\u6570\u5316\u793a\u610f\u56fe\u3002\u8be5\u8fc7\u7a0b\u9996\u5148\u901a\u8fc7\u81ea\u9002\u5e94\u91c7\u6837\u751f\u6210\u9ad8\u8d28\u91cf\u7684\u521d\u59cb\u731c\u6d4b\uff0c\u7136\u540e\u91c7\u7528\u4e09\u79cd\u4e0d\u540c\u7684\u4f18\u5316\u65b9\u6cd5\uff1a(a) ASMLopt\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u96c6\u6210\u4e86\u81ea\u9002\u5e94\u91c7\u6837\u3001\u673a\u5668\u5b66\u4e60\u6a21\u578b\u8bad\u7ec3\u548c\u86ee\u529b\u4f18\u5316\uff0c\u4ee5\u7cfb\u7edf\u5730\u5b8c\u5584\u53c2\u6570\u7a7a\u95f4\u5e76\u83b7\u5f97\u6700\u4f73\u529b\u573a\u53c2\u6570\uff1b(b) EASopt\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u901a\u8fc7\u8fed\u4ee3\u7f29\u5c0f\u53c2\u6570\u7a7a\u95f4\uff0c\u76f4\u63a5\u4ee5\u603b\u8bef\u5dee\u6700\u5c0f\u7684\u53c2\u6570\u96c6\u4e3a\u76ee\u6807\uff1b(c) Copt\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u91c7\u7528\u4f20\u7edf\u4f18\u5316\u65b9\u6cd5\uff0c\u4ece\u81ea\u9002\u5e94\u91c7\u6837\u63d0\u4f9b\u7684\u826f\u597d\u521d\u59cb\u731c\u6d4b\u5f00\u59cb\uff0c\u6700\u7ec8\u5b8c\u6210\u529b\u573a\u53c2\u6570\u5316\u3002<\/p>\n<p>\u8fd9\u4e09\u79cdReaxFF\u529b\u573a\u4f18\u5316\u8def\u7ebf\u9884\u6d4b\u7684\u53cd\u5e94\u80fd\u4e0e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u7ed3\u679c\u9ad8\u5ea6\u4e00\u81f4\uff08\u89c1\u56fe2\uff09\u3002\u8fd9\u4e00\u7ed3\u679c\u5145\u5206\u8bc1\u660e\u4e86\u81ea\u9002\u5e94\u91c7\u6837\u7b56\u7565\u5728\u9ad8\u7ef4\u53c2\u6570\u7a7a\u95f4\u4e2d\u7684\u7a33\u5065\u6027\u548c\u9ad8\u7cbe\u5ea6\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-266850\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72472-11.png\" alt=\"\" width=\"975\" height=\"342\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72472-11.png 975w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72472-11-300x105.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72472-11-768x269.png 768w\" sizes=\"(max-width: 975px) 100vw, 975px\" \/><\/p>\n<p>\u56fe2. \u4e09\u79cdReaxFF\u53cd\u5e94\u529b\u573a\u53c2\u6570\u5316\u65b9\u6cd5\u7684\u5bf9\u6bd4\u3002(a) \u901a\u8fc7ASMLopt\u3001EASopt\u548cCopt\u65b9\u6cd5\u4f18\u5316\u5f97\u5230\u7684ReaxFF\u53cd\u5e94\u529b\u573a\u53c2\u6570\u3002(b) ReaxFF\u6a21\u62df\u9884\u6d4b\u7684\u53cd\u5e94\u80fd\u4e0eDFT\u8ba1\u7b97\u7ed3\u679c\u7684\u5bf9\u6bd4\u3002<\/p>\n<p>\u4e3a\u68c0\u9a8cASMLopt\u5f97\u5230\u7684Cu\/H\/O\u529b\u573a\u7684\u573a\u53ef\u9760\u6027\uff0c\u56e2\u961f\u6a21\u62df\u4e86H\u2082O\u4e0eCu(001)\u8868\u9762\u91cd\u6784\u8fc7\u7a0b\u3002\u901a\u8fc7\u6784\u5efa\u5c0f\u5c3a\u5ea6\u6a21\u578b\uff0c\u805a\u7126\u5173\u952e\u53cd\u5e94\u6b65\u9aa4\u7684\u539f\u5b50\u7ea7\u52a8\u6001\u6f14\u5316\u3002\u6a21\u62df\u63ed\u793aOH\u9996\u5148\u5438\u9644\u5728\u8868\u9762\uff0c\u8bf1\u5bfc\u5c40\u90e8Cu\u539f\u5b50\u8131\u79bb\u539f\u6765\u4f4d\u7f6e\uff0c\u968f\u540eCu\u2011Cu\u952e\u65ad\u88c2\uff0c\u62c9\u8d77\u7684Cu\u4f4d\u79fb\u81f3\u8868\u5c42\u4e0a\u65b9\uff0c\u4e0e\u591a\u4e2aOH\u534f\u540c\uff0c\u5f62\u6210\u7a33\u5b9a\u53cc\u5c42\u201c\u5939\u5fc3\u201d\u7ed3\u6784\u3002\u8fd9\u4e00\u8fc7\u7a0b\u4e0e\u5b9e\u9a8cHRTEM\u7ed3\u679c\u543b\u5408\uff08\u56fe\u202f3\uff09\uff0c\u8bc1\u5b9e\u4e86ASMLopt\u4f18\u5316\u529b\u573a\u5728\u539f\u5b50\u5c3a\u5ea6\u4e0b\u6b63\u786e\u63cf\u8ff0\u5316\u5b66\u952e\u65ad\u88c2\u4e0e\u5f62\u6210\u3001\u4ee5\u53ca\u8868\u9762\u91cd\u6784\u8fc7\u7a0b\u3002\u53e6\u5916\uff0c\u5c06\u6a21\u578b\u4f53\u7cfb\u6269\u5927\uff0c\u8ba9\u80fd\u591f\u590d\u73b0\u5b9e\u9a8c\u89c2\u6d4b\u5230\u7684\u4e09\u5c42\u201c\u4eae-\u6697-\u4eae\u201d\u7279\u5f81\u7ed3\u6784\u3002\u5c42\u95f4\u8ddd\u548c\u5c42\u5185Cu\u539f\u5b50\u8ba1\u6570\u66f2\u7ebf\u4e0e\u5b9e\u9a8c\u6570\u636e\u9ad8\u5ea6\u543b\u5408\uff08\u56fe4\uff09<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-266851\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72473-10.png\" alt=\"\" width=\"1387\" height=\"388\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72473-10.png 1387w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72473-10-300x84.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72473-10-768x215.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72473-10-1024x286.png 1024w\" sizes=\"(max-width: 1387px) 100vw, 1387px\" \/><\/p>\n<p>\u56fe3. \u7531ReaxFF\u53cd\u5e94\u529b\u573a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u9884\u6d4b\u7684\u53cc\u5c42\u7ed3\u6784\u5f62\u6210\u673a\u5236\u3002\u5206\u522b\u5c55\u793a\u57280 ps\uff08I\uff09\u30013 ps\uff08II\uff09\u30019 ps\uff08III\uff09\u548c50 ps\uff08IV\uff09\u65f6\u523b\u7684\u5feb\u7167\u56fe\uff0c\u4e0a\u65b9\u4e3a\u539f\u5b50\u7ea7\u8868\u793a\uff0c\u4e0b\u65b9\u4e3a\u9ad8\u5206\u8fa8\u900f\u5c04\u7535\u5b50\u663e\u5fae\u955c\uff08HRTEM\uff09\u8868\u793a\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-266852\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72474-11.png\" alt=\"\" width=\"1696\" height=\"732\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72474-11.png 1696w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72474-11-300x129.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72474-11-768x331.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72474-11-1024x442.png 1024w\" sizes=\"(max-width: 1696px) 100vw, 1696px\" \/><\/p>\n<p>\u56fe4. Cu(001)\u8868\u9762\u4e0e\u6c34\u76f8\u4e92\u4f5c\u7528\u7684\u53cd\u5e94\u673a\u5236\u3002(a)\u00a0ReaxFF\u53cd\u5e94\u529b\u573a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u4e2d\u5728244ps \u65f6\u523b\u7684\u4f53\u7cfb\u5feb\u7167\uff1b(b)\u00a0\u5bf9\u5e94\u7684Cu\u8868\u9762\u9ad8\u5206\u8fa8\u900f\u5c04\u7535\u5b50\u663e\u5fae\u955c\uff08HRTEM\uff09\u56fe\u50cf\uff1b(c) \u5b9e\u9a8c\u4e2d\u89c2\u5bdf\u5230\u7684\u53cc\u5c42\u7ed3\u6784\uff0c\u5e76\u5728\u53f3\u4e0b\u89d2\u5bf9\u5b9e\u7ebf\u6846\u533a\u57df\u8fdb\u884c\u653e\u5927\u5c55\u793a\uff1b(d) \u5bf9 (c) \u4e2d\u865a\u7ebf\u6846\u533a\u57df\u7684\u8fdb\u4e00\u6b65\u653e\u5927\uff0c\u7a81\u51fa\u5176\u7ed3\u6784\u7ec6\u8282\uff1b(e) ReaxFF\u53cd\u5e94\u529b\u573a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5f97\u5230\u7684\u4e0d\u540c\u5c42\u4e2d\u539f\u5b50\u6570\u968f\u65f6\u95f4\u53d8\u5316\u7684\u8d8b\u52bf\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u603b\u7ed3\u4e0e\u5c55\u671b<\/p>\n<p>\u672c\u7814\u7a76\u63d0\u51fa\u4e86\u4e00\u79cd\u81ea\u9002\u5e94\u91c7\u6837\u65b9\u6cd5\uff0c\u901a\u8fc7\u9ad8\u6548\u8bc6\u522b\u9ad8\u8d28\u91cf\u521d\u59cb\u53c2\u6570\u731c\u6d4b\uff0c\u6210\u529f\u514b\u670d\u4e86\u9ad8\u7ef4\u53c2\u6570\u7a7a\u95f4\u4e2dReaxFF\u53cd\u5e94\u529b\u573a\u4f18\u5316\u7684\u6838\u5fc3\u6311\u6218\uff0c\u5305\u62ec\u521d\u59cb\u731c\u6d4b\u4f9d\u8d56\u6027\u5f3a\u3001\u6536\u655b\u6162\u53ca\u6613\u9677\u5165\u5c40\u90e8\u6700\u4f18\u7b49\u95ee\u9898\u3002\u5229\u7528\u8be5\u65b9\u6cd5\u7ed3\u5408\u4e09\u79cd\u53c2\u6570\u5316\u7b56\u7565\u4e3a\u5feb\u901f\u3001\u53ef\u9760\u5730\u5f00\u53d1\u9ad8\u7cbe\u5ea6ReaxFF\u529b\u573a\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u5de5\u5177\u3002\u7814\u7a76\u901a\u8fc7H\u2082O\u4e0eCu(001)\u8868\u9762\u91cd\u6784\u7684\u6a21\u62df\u9a8c\u8bc1\u4e86\u529b\u573a\u7684\u7cbe\u5ea6\u548c\u7a33\u5b9a\u6027\uff0c\u6a21\u62df\u7ed3\u679c\u5728\u5c0f\u81f3\u5927\u5c3a\u5ea6\u4f53\u7cfb\u4e2d\u5747\u4e0e\u5b9e\u9a8c\u6570\u636e\u9ad8\u5ea6\u4e00\u81f4\u3002\u8fd9\u4e00\u5de5\u4f5c\u4e3a\u50ac\u5316\u8fc7\u7a0b\u3001\u754c\u9762\u5316\u5b66\u53cd\u5e94\u53ca\u6750\u6599\u884c\u4e3a\u7684\u7eb3\u7c73\u5c3a\u5ea6\u9ad8\u7cbe\u5ea6\u5efa\u6a21\u5960\u5b9a\u4e86\u65b9\u6cd5\u5b66\u57fa\u7840\uff0c\u5c55\u73b0\u4e86\u5e7f\u6cdb\u7684\u5e94\u7528\u524d\u666f\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u6587\u732e\u4fe1\u606f\uff1a<\/p>\n<p>\u8bba\u6587\u539f\u6587\uff1aBoosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling\uff0c Shuang Li, Siyuan Yang, Sibing Chen, Wei Zheng, Zejian Dong, Langli Luo, Weiwei Zhang*, Xing Chen* <strong><em>J. Chem. Theory Comput.<\/em><\/strong>\u00a02025, 21, 9, 4652\u20134660.<\/p>\n<p>&nbsp;<\/p>\n<p>TOC\u56fe<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-266853\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72475-10.png\" alt=\"\" width=\"444\" height=\"385\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72475-10.png 444w, \/\/m.iemloyee.com\/wp-content\/uploads\/2025\/05\/\u56fe\u72475-10-300x260.png 300w\" sizes=\"(max-width: 444px) 100vw, 444px\" \/><\/p>\n<p>\u8bfe\u9898\u7ec4\u4ecb\u7ecd<\/p>\n<p>\u7b2c\u4e00\u4f5c\u8005\u7b80\u4ecb\uff1a\u674e\u723d\uff0c\u5929\u6d25\u5927\u5b66\u5206\u5b50+\u7814\u7a76\u96622023\u7ea7\u535a\u58eb\u7814\u7a76\u751f\u3002<\/p>\n<p>\u901a\u8baf\u4f5c\u8005\u7b80\u4ecb\uff1a\u9648\u661f\uff0c\u5929\u6d25\u5927\u5b66\u5206\u5b50+\u7814\u7a76\u9662\u6559\u6388\uff0c\u66fe\u5c31\u8bfb\u4e8e\u53a6\u95e8\u5927\u5b66\u548c\u745e\u5178\u7687\u5bb6\u5de5\u5b66\u9662\uff0c\u5728\u745e\u5178\u7687\u5bb6\u5de5\u5b66\u9662\u548c\u7f8e\u56fd\u5bbe\u5915\u6cd5\u5c3c\u4e9a\u5dde\u7acb\u5927\u5b66\u4ece\u4e8b\u535a\u58eb\u540e\u7814\u7a76\u5e76\u664b\u5347\u4e3a\u52a9\u7406\u7814\u7a76\u6559\u6388\u3002\u4e3b\u8981\u4ece\u4e8b\u7eb3\u7c73\u5c3a\u5ea6\u4e0b\u591a\u573a\u8026\u5408\u8c03\u63a7\u6750\u6599\u6027\u8d28\u7684\u7814\u7a76\u3002<\/p>\n<p>\u8bfe\u9898\u7ec4\u4e3b\u9875\uff1a<a href=\"https:\/\/www.x-mol.com\/groups\/xingchen\">https:\/\/www.x-mol.com\/groups\/xingchen<\/a><\/p>\n<p>\u901a\u8baf\u4f5c\u8005\u7b80\u4ecb\uff1a\u5f20\u4f1f\u4f1f\uff0c\u5929\u6d25\u5de5\u4e1a\u5927\u5b66\u5316\u5b66\u5de5\u7a0b\u4e0e\u6280\u672f\u5b66\u9662\u7814\u7a76\u5458\uff0c\u4e2d\u56fd\u79d1\u5b66\u6280\u672f\u5927\u5b66\u7406\u5b66\u535a\u58eb\uff0c\u5728\u7f8e\u56fd\u5bbe\u5915\u6cd5\u5c3c\u4e9a\u5dde\u7acb\u5927\u5b66\u5f00\u5c55\u535a\u58eb\u540e\u7814\u7a76\u3002\u4e3b\u8981\u4ece\u4e8bReaxFF\u53cd\u5e94\u529b\u573a\u53ca\u673a\u5668\u5b66\u4e60\u52bf\u7b49\u65b9\u6cd5\u7684\u4ea4\u53c9\u878d\u5408\u7814\u7a76\uff0c\u805a\u7126\u590d\u6742\u4f53\u7cfb\u4e2d\u7684\u7269\u7406\u5316\u5b66\u8fc7\u7a0b\u3002<\/p>\n<p>\u8bfe\u9898\u7ec4\u4e3b\u9875\uff1a<a href=\"https:\/\/wwzhangxmu.wixsite.com\/homepage\">https:\/\/wwzhangxmu.wixsite.com\/homepage<\/a><\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u7b2c\u4e00\u4f5c\u8005\uff1a\u674e\u723d \u901a\u8baf\u4f5c\u8005\uff1a\u9648\u661f\uff1b\u5f20\u4f1f\u4f1f\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u901a\u8baf\u5355\u4f4d\uff1a\u5929\u6d25\u5927\u5b66\u5206\u5b50+\u7814\u7a76\u9662\uff1b\u5929\u6d25\u5de5\u4e1a\u5927\u5b66\u5316\u5b66\u5de5\u7a0b\u4e0e\u6280\u672f\u5b66\u9662 \u8bba\u6587DOI\uff1a10.1021\/acs.j&#8230;<\/p>\n","protected":false},"author":14360,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-266848","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/266848"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/14360"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=266848"}],"version-history":[{"count":2,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/266848\/revisions"}],"predecessor-version":[{"id":266855,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/266848\/revisions\/266855"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=266848"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=266848"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=266848"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}