{"id":140874,"date":"2018-06-06T14:00:03","date_gmt":"2018-06-06T06:00:03","guid":{"rendered":"\/\/m.iemloyee.com\/?p=140874"},"modified":"2018-06-06T23:35:53","modified_gmt":"2018-06-06T15:35:53","slug":"pnas%ef%bc%9a%e6%b6%b2%e6%80%81%e4%ba%8c%e6%b0%a7%e5%8c%96%e7%a1%85%e7%bb%93%e6%99%b6%e7%9a%84%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%e6%a8%a1%e6%8b%9f","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=140874","title":{"rendered":"PNAS\uff1a\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7ed3\u6676\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df"},"content":{"rendered":"<p><strong>\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n<p>\u4e8c\u6c27\u5316\u7845\uff08SiO<sub>2<\/sub>\uff09\u662f\u6700\u4e30\u5bcc\u7684\u77ff\u7269\u4e4b\u4e00\uff0c\u540c\u65f6\u4e5f\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u5de5\u7a0b\u3001\u5fae\u7535\u5b50\u548c\u5236\u836f\u884c\u4e1a\u7b49\u8bf8\u591a\u9886\u57df\u3002\u4e8c\u6c27\u5316\u7845\u7684\u57fa\u672c\u7ed3\u6784\u5355\u5143\u662fSiO<sub>4<\/sub>\u56db\u9762\u4f53\uff0c\u800cSiO<sub>4<\/sub>\u56db\u9762\u4f53\u4e4b\u95f4\u6709\u591a\u79cd\u8fde\u63a5\u65b9\u5f0f\uff0c\u5bfc\u81f4\u4e8c\u6c27\u5316\u7845\u5177\u6709\u591a\u79cd\u6676\u578b\uff0c\u03b2-\u65b9\u77f3\u82f1\u662f\u4e8c\u6c27\u5316\u7845\u7684\u4e00\u79cd\u6676\u578b\uff0c\u5728\u5e73\u8861\u6761\u4ef6\u4e0b\uff0c\u7531\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u5728\u7ea62000 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Parrinello\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u4ee5XRD\u5cf0\u5f3a\u4f5c\u4e3a\u96c6\u5408\u53d8\u91cf\uff0c\u91c7\u7528\u57cb\u62d3\u52a8\u529b\u5b66\uff08metadynamics\uff09\u7814\u7a76\u4e86\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7ed3\u6676\u4e3a\u03b2-\u65b9\u77f3\u82f1\u7684\u5173\u7cfb\u3002\u7814\u7a76\u4eba\u5458\u8ba4\u4e3a\u96c6\u5408\u53d8\u91cf\uff08\u4e0e\u5b9e\u9a8c\u6240\u8fdb\u884c\u7684\u6570\u91cf\u76f8\u5173\uff09\u4f18\u4e8e\u5176\u4ed6\u9009\u62e9\uff0c\u56e0\u6b64\u4f7f\u7528XRD\u56fe\u8c31\u7684\u6570\u636e\u4f5c\u4e3a\u96c6\u5408\u53d8\u91cf\uff0c\u8fd9\u6837\u4f1a\u5f15\u8d77\u81ea\u7531\u80fd\u8868\u9762\u7684\u6536\u655b\u3002\u901a\u8fc7\u8ba1\u7b97\u4e0d\u540c\u81ea\u7531\u80fd\u7684\u5dee\u5f02\uff0c\u7814\u7a76\u8005\u4eec\u5df2\u7ecf\u4f30\u8ba1\u51fa\u03b2-\u65b9\u77f3\u82f1\u7684\u7194\u878d\u6e29\u5ea6\uff0c\u8fd9\u4e0e\u6587\u732e\u6240\u62a5\u9053\u7684\u4e00\u81f4\uff0c\u800c\u4e14\u53ef\u4ee5\u901a\u8fc7\u7ecf\u5178\u7684\u6210\u6838\u7406\u8bba\u6765\u9610\u91ca\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7ed3\u6676\u7684\u6210\u6838\u673a\u7406\u3002\u76f8\u5173\u5185\u5bb9\u4ee5\u201c<strong>Molecular dynamics simulations of liquid silica crystallization<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u4e8e<strong>PNAS<\/strong>\u3002<\/p>\n<p><strong>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n<p><strong>\u56fe\u4e00 \u7406\u60f3\u6676\u80de\u7ed3\u6784\u6a21\u578b\u793a\u610f\u56fe<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140882 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F1.large_-7.jpg\" alt=\"\" width=\"600\" height=\"297\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F1.large_-7.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F1.large_-7-300x149.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\uff08A\uff09\u03b2-\u65b9\u77f3\u82f1\u7684\u7ed3\u6784\u6a21\u578b\u793a\u610f\u56fe\uff0c\u03b2-\u65b9\u77f3\u82f1\u7531\u5177\u6709\u7acb\u65b9\u91d1\u521a\u77f3\u6846\u67b6\u7684SiO<sub>4<\/sub>\u56db\u9762\u4f53\u6240\u6784\u6210\uff0c\u800c\u56db\u9762\u4f53\u5904\u4e8e\u4e0d\u65ad\u632f\u52a8\u7684\u72b6\u6001\u4e2d<\/p>\n<p>\uff08B\uff09\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7684\u7ed3\u6784\u6a21\u578b\u793a\u610f\u56fe\uff0c\u5176\u53ef\u901a\u8fc7\u7194\u878d\u6001\u7684\u03b2-\u65b9\u77f3\u82f1\u5f97\u5230\uff0c\u800c\u4e14\u4e3b\u8981\u662f\u7531\u5b58\u5728\u5c11\u91cf\u7f3a\u9677\u7684SiO<sub>4<\/sub>\u56db\u9762\u4f53\u6240\u7ec4\u6210<\/p>\n<p><strong>\u56fe\u4e8c \u6a21\u62dfXRD\u56fe\u8c31<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140883 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F2.large_-7.jpg\" alt=\"\" width=\"600\" height=\"417\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F2.large_-7.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F2.large_-7-300x209.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u6a21\u62df2400 K\u4e0b\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u4e0e\u03b2-\u65b9\u77f3\u82f1\u7684XRD\u56fe\u8c31\uff0c\u5728\u8fd9\u4e2a\u4f53\u7cfb\u4e2d\u67091536\u4e2a\u539f\u5b50\uff0cX\u5c04\u7ebf\u7684\u6ce2\u957f\u8bbe\u7f6e\u4e3a1.5406 \u00c5\uff0c\u901a\u8fc7\u6a21\u62df\u5468\u56f4\u7684\u7194\u878d\u6e29\u5ea6\u53ef\u5f97\u03b2-\u65b9\u77f3\u82f1\u7684\u6676\u683c\u53c2\u6570\u662f7.15 \u00c5\uff0c\u4e0e\u5b9e\u9a8c\u7ed3\u679c\u4e00\u81f4<\/p>\n<p><strong>\u56fe\u4e09 \u4e0d\u540c\u6e29\u5ea6\u4e0bS1\u4e0e\u6a21\u62df\u65f6\u95f4\u7684\u51fd\u6570\u56fe\u50cf<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140884 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F3.large_-7.jpg\" alt=\"\" width=\"600\" height=\"731\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F3.large_-7.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F3.large_-7-246x300.jpg 246w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe\u56db \u4e8c\u6c27\u5316\u7845\u7684\u81ea\u7531\u80fd\u8868\u9762\uff08FES\uff09<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140885 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F4.large_-6.jpg\" alt=\"\" width=\"600\" height=\"549\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F4.large_-6.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F4.large_-6-300x275.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>S<sub>1<\/sub>\u4e0eS<sub>2<\/sub>\u4f53\u7cfb\u4e2d\u4e8c\u6c27\u5316\u7845\uff08192\u4e2a\u539f\u5b50\uff09\u81ea\u7531\u80fd\u8868\u9762\uff0cS\u3001L\u5206\u522b\u8868\u793a\u56fa\u6001\u548c\u6db2\u6001\uff0c\u81ea\u7531\u80fd\u4e0d\u4f1a\u6709\u76f8\u540c\u7684\u96f6\u503c\uff0c\u8fc7\u6e21\u6001\u7684\u52bf\u5792\u9ad8\u5ea6\u7531\u81ea\u7531\u80fd\u7684\u5dee\u5f02\u6240\u5f97\u7684\uff0c\u5728\u7194\u70b9\u4ee5\u4e0a\u65f6\uff0c\u4ece\u6db2\u6001\u5230\u56fa\u6001\u7684\u52bf\u5792\u968f\u7740\u6e29\u5ea6\u7684\u589e\u52a0\u800c\u589e\u5927<\/p>\n<p><strong>\u56fe\u4e94 \u03b2-\u65b9\u77f3\u82f1\u548c\u6db2\u76f8\u4e4b\u95f4\u7684\u81ea\u7531\u80fd\u5dee\u5f02\u4e0e\u6e29\u5ea6\u4e4b\u95f4\u7684\u51fd\u6570\u56fe\u50cf<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140886 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F5.large_-1.jpg\" alt=\"\" width=\"600\" height=\"420\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F5.large_-1.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F5.large_-1-300x210.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><em>T<sub>m<\/sub><sup>*<\/sup><\/em> \u662f\u4e8c\u6c27\u5316\u7845\u7684\u7194\u70b9\uff0c\u56fe\u4e2d\u7684\u8bef\u5dee\u68d2\u7531\u5404\u90e8\u5206\u5e73\u5747\u6240\u5f97<\/p>\n<p><strong>\u56fe\u516d \u91cd\u65b0\u52a0\u6743\u81ea\u7531\u80fd\u4e0e\u7c07\u5c3a\u5bf8\uff08n\uff09\u4e4b\u95f4\u7684\u51fd\u6570\u5173\u7cfb\u56fe\u50cf<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140887 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F6.large_-1.jpg\" alt=\"\" width=\"600\" height=\"407\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F6.large_-1.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F6.large_-1-300x204.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u5728\u8fd9\u4e2a\u60c5\u51b5\u4e2d\uff0c\u5728\u8ba1\u7b97\u4e2d\u53ea\u8003\u8651\u5230\u4e86\u7845\u539f\u5b50\uff0c\u5047\u8bbe\u4ece\u5316\u5b66\u8ba1\u91cf\u89d2\u5ea6\u6765\u8bf4\uff0c\u4e00\u4e2a\u7c07\u7684\u5c3a\u5bf8\uff08n\uff09\u901a\u5e38\u5305\u542b3n\u4e2a\u539f\u5b50\uff08n\u4e2a\u7845\u539f\u5b50\u68382n\u4e2a\u6c27\u539f\u5b50\uff09\uff0c\u56fe\u4e2d\u8fd8\u7ed8\u5236\u4e86CNT\u62df\u5408\u66f2\u7ebf\u7528\u4ee5\u6bd4\u8f83<\/p>\n<p><strong>\u56fe\u4e03 \u6db2\u6001\u4e8c\u6c27\u5316\u7845\u5411\u03b2-\u65b9\u77f3\u82f1\u8f6c\u5316\u8fc7\u7a0b\u4e2d\u7684\u7ec4\u6001\u6392\u5217\u56fe<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-140888 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F7.large_.jpg\" alt=\"\" width=\"600\" height=\"314\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F7.large_.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/05\/F7.large_-300x157.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\uff08A\uff09-\uff08F\uff09\u572840 ps\u7684\u95f4\u9694\u4e2d\u4ece\u504f\u538b\u8fd0\u884c\u4e2d\u63d0\u53d6\u7684\u56fe\u7247\uff0c\u56fe\u4e2d\u53ea\u6709\u7ed3\u6676\u72b6\u7684\u7845\u539f\u5b50\uff0c\u800c\u6db2\u6001\u7845\u539f\u5b50\u548c\u6c27\u539f\u5b50\u662f\u900f\u660e\u7684\uff0c\u9ed1\u65b9\u6846\u8868\u793a\u5177\u6709\u5468\u671f\u6027\u8fb9\u754c\u7684\u6a21\u62df\u6846\uff0c\u6bd4\u8272\u523b\u5ea6\u5c3a\u6307\u7c7b\u6676\u4f53Si\u539f\u5b50\u7684\u5c40\u90e8\u71b5\u503c\uff0c\u5c40\u90e8\u71b5\u503c\u8d8a\u4f4e\uff0c\u5206\u5b50\u7684\u6709\u5e8f\u6027\u8d8a\u9ad8<\/p>\n<p><strong>\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n<p>\u7406\u89e3\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7684\u7ed3\u6676\u5bf9\u7406\u8bba\u4e0e\u5b9e\u9645\u90fd\u5177\u6709\u975e\u5e38\u5927\u7684\u91cd\u8981\u6027\uff0c\u504f\u538b\u8fd0\u884c\u4e2d\u7684\u03b2-\u65b9\u77f3\u82f1\u548c\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7684\u8f6c\u5316\u7387\u4e3b\u8981\u53d6\u51b3\u4e8e\u6e29\u5ea6\uff0c\u8fd9\u57fa\u672c\u4e0e\u5b9e\u9a8c\u6240\u5f97\u7684\u7ed3\u8bba\u4e00\u81f4\u3002\u03b2-\u65b9\u77f3\u82f1\u4e0e\u6db2\u6001\u5728\u7194\u70b9\u65f6\u71b5\u7684\u5dee\u503c\u5927\u6982\u662f14.6 J\u00b7K<sup>-1<\/sup>\u00b7mol<sup>-1<\/sup>\uff0c\u800c\u4e14\u5176\u6210\u6838\u8fc7\u7a0b\u53ef\u4ee5\u7531CNT\u6765\u63cf\u8ff0\uff0c\u6db2\u6001\u4e8c\u6c27\u5316\u7845\u7684\u7ed3\u6676\u8868\u660e\u5176\u662f\u4e00\u79cd\u8fde\u7eed\u6210\u6838\u4e0e\u751f\u957f\u8fc7\u7a0b\u3002<\/p>\n<p><strong>\u6587\u732e\u8fde\u63a5\uff1a <a href=\"http:\/\/www.pnas.org\/content\/115\/21\/5348\" target=\"_blank\" rel=\"noopener\">Molecular dynamics simulations of liquid silica crystallization<\/a><\/strong>\uff08PNAS, 2018, DOI: 10.1073\/pnas.1803919115\uff09<\/p>\n<p>\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u8ba1\u7b97\u6750\u6599\u7ec4\u675c\u6210\u6c5f\u7f16\u8bd1\u3002<\/p>\n<p>\u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\uff0c\u5982\u679c\u60a8\u5bf9\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u8fdb\u5c55\uff0c\u89e3\u8bfb\u9ad8\u6c34\u5e73\u6587\u7ae0\u6216\u662f\u8bc4\u8ff0\u884c\u4e1a\u6709\u5174\u8da3\uff0c<a href=\"\/\/m.iemloyee.com\/25127.html\" target=\"_blank\" rel=\"noopener\">\u70b9\u6211\u52a0\u5165\u6750\u6599\u4eba\u7f16\u8f91\u90e8<\/a>\u3002<\/p>\n<p>\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com.<\/p>\n<p>\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu.<\/p>\n<p>\u5982\u679c\u60a8\u60f3\u5229\u7528\u7406\u8bba\u8ba1\u7b97\u6765\u5e2e\u52a9\u5b9e\u9a8c\uff0c\u6b22\u8fce\u60a8\u4f7f\u7528\u6750\u6599\u4eba\u8ba1\u7b97\u6a21\u62df\u89e3\u51b3\u65b9\u6848\u3002\u6750\u6599\u4eba\u7ec4\u5efa\u4e86\u4e00\u652f\u6765\u81ea\u5168\u56fd\u77e5\u540d\u9ad8\u6821\u8001\u5e08\u53ca\u4f01\u4e1a\u5de5\u7a0b\u5e08\u7684\u79d1\u6280\u987e\u95ee\u56e2\u961f\uff0c\u4e13\u6ce8\u4e8e\u4e3a\u5927\u5bb6\u89e3\u51b3\u5404\u7c7b\u8ba1\u7b97\u6a21\u62df\u9700\u6c42\u3002\u5982\u679c\u60a8\u6709\u9700\u6c42\uff0c\u6b22\u8fce\u626b\u4ee5\u4e0b\u4e8c\u7ef4\u7801\u63d0\u4ea4\u60a8\u7684\u9700\u6c42\uff0c\u6216\u76f4\u63a5\u8054\u7cfb\u5fae\u4fe1\u5ba2\u670d\uff08\u5fae\u4fe1\u53f7\uff1acailiaoren001\uff09<\/p>\n<p><a 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