{"id":20367,"date":"2016-06-19T08:00:27","date_gmt":"2016-06-19T00:00:27","guid":{"rendered":"\/\/m.iemloyee.com\/?p=20367"},"modified":"2016-08-07T21:41:58","modified_gmt":"2016-08-07T13:41:58","slug":"%e4%bc%a6%e6%95%a6%e5%a4%a7%e5%ad%a6chemical-review%e6%9c%80%e6%96%b0%e7%bb%bc%e8%bf%b0%ef%bc%9a%e5%b0%8f%e4%bc%99%e4%bc%b4%e4%bb%ac%e9%97%b4%e7%9a%84%e7%88%b1%e6%81%a8%e6%83%85%e4%bb%87","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=20367","title":{"rendered":"Chemical Reviews\u6700\u65b0\u7efc\u8ff0\uff1a\u6db2\u4f53\u4e2d\u7684\u6676\u4f53\u6210\u6838 \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5b58\u5728\u7684\u95ee\u9898\u4e0e\u6311\u6218"},"content":{"rendered":"

\u6db2\u4f53\u4e2d\u6676\u4f53\u5f62\u6838\u8fc7\u7a0b\u662f\u4e00\u4e2a\u5341\u5206\u590d\u6742\u4e14\u77e5\u4e4b\u751a\u5c11\u7684\u9886\u57df\uff0c20\u4e16\u7eaa\u521d\u671f\uff0c\u65b0\u65b9\u6cd5-\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u51fa\u73b0\u5f00\u59cb\u6253\u7834\u5c40\u9762\u3002\u6db2\u4f53\u4e2d\u6676\u4f53\u5f62\u6838\u8fc7\u7a0b\u5bf9\u6c14\u5019\u53d8\u5316\u3001\u533b\u836f\u751f\u4ea7\u7b49\u9886\u57df\u6709\u91cd\u5927\u5f71\u54cd\u3002\u56e0\u6b64\uff0c\u79d1\u5b66\u5bb6\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u505a\u4e86\u5927\u91cf\u7684\u5de5\u4f5c\u7814\u7a76\uff0c\u671f\u671b\u5bf9\u8be5\u9886\u57df\u6709\u66f4\u6df1\u5165\u7684\u4e86\u89e3\uff0c\u9020\u798f\u4eba\u6c11\u751f\u6d3b\u3002<\/p>\n

\u8fd1\u65e5\uff0c\u4f26\u6566\u5927\u5b66\u5b66\u9662\u7684Angelos Michaelides \uff08\u901a\u8baf\u4f5c\u8005\uff09\u7b49\u4eba\u76d8\u70b9\u4e86\u8fc7\u53bb\u51e0\u5341\u5e74\u91cc\u5927\u91cf\u63ed\u9732\u6db2\u4f53\u4e2d\u6676\u4f53\u6210\u6838\u56e0\u7d20\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5b9e\u9a8c\u3002<\/strong>\u901a\u8fc7\u7814\u7a76\u6eb6\u6db2\u4e2d\u7684\u7ed3\u51b0\u548c\u5fae\u7c92\u5f62\u6838\u8fc7\u7a0b\uff0c\u4ee5\u53ca\u80f6\u4f53\u7c92\u5b50\u3001\u5929\u7136\u6c14\u6c34\u5316\u5408\u7269\uff0c\u628a\u7ecf\u5178\u5f62\u6838\u7406\u8bba\u548c\u5148\u8fdb\u6570\u503c\u7406\u8bba\u76f8\u7ed3\u5408\uff0c\u4ece\u800c\u83b7\u5f97\u8be5\u9886\u57df\u72ec\u7279\u800c\u6df1\u523b\u7684\u8ba4\u8bc6\uff1b\u901a\u8fc7\u6539\u8fdb\u539f\u5b50\u95f4\u52bf\u80fd\u548c\u62bd\u6837\u65b9\u6cd5\u53ef\u4f7f\u6570\u503c\u6a21\u62df\u66f4\u63a5\u8fd1\u771f\u5b9e\u5b9e\u9a8c\uff0c\u63a8\u8fdb\u4e86\u6570\u503c\u6a21\u62df\u7684\u51c6\u786e\u6027\u3002\u540c\u65f6\u6307\u51fa\u4e86\u7ecf\u5178\u5f62\u6838\u7406\u8bba\u7684\u5f0a\u7aef\u53ca\u672a\u6765\u5206\u5b50\u52a8\u529b\u5b66\u6570\u503c\u6a21\u62df\u7684\u65b9\u5411\u3002<\/p>\n

Part1 \u7b80\u4ecb<\/strong><\/p>\n

\u867d\u6709\u5f88\u591a\u7406\u8bba\u53ef\u4ee5\u89e3\u91ca\u5206\u5b50\u5f62\u6838\u8fc7\u7a0b\uff0c\u4f46\u4e0d\u7ba1\u4efb\u4f55\u7406\u8bba\u90fd\u6709\u5176\u4e0d\u8db3\u548c\u4f18\u52bf\u3002\u81f3\u4eca\u4e3a\u6b62\uff0c\u8fd8\u6ca1\u6709\u4e00\u79cd\u7406\u8bba\u80fd\u666e\u904d\u8fd0\u7528\u5728\u5206\u5b50\u52a8\u529b\u5b66\u4e2d\u3002\u867d\u7136\u7ecf\u5178\u5f62\u6838\u7406\u8bba\u4e00\u518d\u906d\u5230\u8d28\u7591\uff0c\u4f46\u5176\u4ecd\u4e3a\u89e3\u91ca\u5206\u5b50\u52a8\u529b\u5b66\u6700\u57fa\u7840\u7684\u7406\u8bba\u3002<\/p>\n

\"\"
\n\u56fe1\u00a0<\/strong>\u4e3a\u81ea\u7531\u80fd\u5dee\u0394GN\u7684\u53d8\u5316\uff0c\u0394GN\u4e0e\u6676\u6838\u5c3a\u5bf8n\u6709\u5173\u3002\u7d2b\u8272\u7ebf\u4e3a\u5747\u8d28\u5f62\u6838\u0394GN\u53d8\u5316\u60c5\u51b5\uff1b\u7eff\u8272\u7ebf\u4e3a\u5f02\u8d28\u5f62\u6838\u0394GN\u53d8\u5316\u60c5\u51b5\uff1b\u6a58\u8272\u7ebf\u4e3a\u8c03\u5e45\u5206\u89e3\u8fc7\u7a0b\u0394GN\u53d8\u5316\u60c5\u51b5\u3002\u56fe\u4e2d\u7684\u4e09\u5f20\u56fe\u7247\u5206\u522b\u4e3a\u5747\u8d28\u5f62\u6838\u3001\u5f02\u8d28\u5f62\u6838\u548c\u8c03\u5e45\u5206\u89e3\u8fc7\u7a0b\u4e2d\u7684\u7ed3\u6676\u7c07\u3002<\/p>\n

\"\"
\n\u56fe2\u00a0<\/strong>\u4e3a\u7ecf\u5178\u5f62\u6838\u7406\u8bba\uff08CNT\uff09\u4e2d\u754c\u9762\u81ea\u7531\u80fd\u03b3y\u3001\u56fa\u6db2\u754c\u9762\u81ea\u7531\u80fd\u5dee\u0394\u03bcv\u3001\u5f62\u6838\u7387J\u3001\u52a8\u529b\u524d\u56e0\u5b50Akin\u4e0e\u8fc7\u51b7\u5ea6\u0394T\u4e4b\u95f4\u7684\u5173\u7cfb\u56fe\u3002\u5728\u6709\u9650\u6269\u6563\u6761\u4ef6\u4e0b\uff0c\u4e00\u822c\u7528\u7a33\u5b9a\u76f8\u7684\u6700\u5927\u5f62\u6838\u7387\u8868\u793a\u3002<\/p>\n

\"\"
\n\u56fe3\u00a0<\/strong>\u4e3a\u8fc7\u9971\u548c\u6eb6\u6db2\u5355\u6b65\u5f62\u6838\u548c\u5206\u6b65\u5f62\u6838\u7684\u5bf9\u6bd4\u3002a)\u81ea\u7531\u80fd\u5dee\u0394Gn\uff0cn\u03c1\u4e0e\u6700\u5927\u6eb6\u8d28\u539f\u5b50\u6709\u5e8f\u6392\u5217\u6570\u91cfn\u548c\u6700\u5927\u6709\u5e8f\u6392\u5217\u6676\u4f53n\u03c1\u5173\u7cfb\u56fe\u3002b)\u6700\u5927\u6eb6\u8d28\u539f\u5b50\u6709\u5e8f\u6392\u5217\u6570\u91cfn\u4e0e\u6700\u5927\u6709\u5e8f\u6392\u5217\u6676\u4f53n\u03c1\u5173\u7cfb\u56fe\u3002<\/p>\n

\"\"
\n\u56fe4\u00a0<\/strong>\u4e3a\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df\u5355\u76f8\u5f62\u6838\u7cfb\u7edf\u4e2d\uff0c\u5f62\u6838\u7387J\u4e0e\u6a21\u62df\u65f6\u95f4ns\u7684\u5173\u7cfb\u56fe\u3002\u84dd\u8272\u9634\u5f71\u533a\u57df\u4e3aMD\u6a21\u62df\u7684\u8fd1\u4f3c\u6a21\u62df\u65f6\u95f4\u3002<\/p>\n

Part2 \u4f53\u7cfb\u9009\u62e9<\/strong><\/p>\n

\u6db2\u6001\u4e2d\u7684\u6676\u4f53\u5f62\u6838\u662f\u81ea\u7136\u754c\u4e2d\u6700\u666e\u904d\u7684\u73b0\u8c61\u4e4b\u4e00\u3002\u4e0d\u7ba1\u662f\u91d1\u5c5e\u6750\u6599\u9886\u57df\u8fd8\u662f\u975e\u91d1\u5c5e\u6750\u6599\u9886\u57df\uff0c\u66f4\u6216\u662f\u9ad8\u5206\u5b50\u6750\u6599\u9886\u57df\u90fd\u5b58\u5728\u7740\u6676\u4f53\u5f62\u6838\uff0c\u56e0\u6b64\uff0c\u672c\u90e8\u5206\u4e3b\u8981\u4ecb\u7ecd\u4e86\u4e0d\u540c\u9886\u57df\u4e2d\u6676\u4f53\u7684\u5f62\u6838\u60c5\u51b5\u3002\u867d\u7136\u5404\u4e2a\u7cfb\u7edf\u7684\u5f62\u6838\u5404\u4e0d\u76f8\u540c\uff0c\u4f46\u7ecf\u5178\u5f62\u6838\u7406\u8bba\u4ecd\u662f\u89e3\u91ca\u5f62\u6838\u8fc7\u7a0b\u7684\u57fa\u7840\u7406\u8bba\u3002<\/p>\n

\"\"
\n\u56fe5\u00a0<\/strong>\u4e3a\u5171\u7126\u663e\u5fae\u955c\u4e0b\uff0c\u7532\u57fa\u4e19\u70ef\u9178\u7532\u8102PMMA\uff08\u5c5e\u80f6\u4f53\u7cfb\u7edf\uff09\u7684\u6676\u4f53\u5206\u5e03\u56fe\u3002A\u3001B\u3001C\u3001D\u5206\u522b\u4e3a\u6837\u54c1\u526a\u5207\u7194\u878d20min\u300143min\u300166min\u300189min\u540e\u7684\u7167\u7247\u3002<\/p>\n

\"\"
\n\u56fe6\u00a0<\/strong>\u4e3a5000LJ\u7c92\u5b50\uff08\u5177\u6709\u591a\u6676\u578b\u6027\uff09\u5728\u0394T=10%\uff08a\uff09\u548c\u0394T=22%\uff08b\uff09\u4e0b\u8d85\u4e34\u754c\u6676\u4f53\u6a2a\u622a\u9762\u56fe\u3002\u7070\u8272\u4e3afcc\u7ed3\u6784\u6676\u4f53\uff0c\u7ea2\u8272\u4e3abcc\u7ed3\u6784\u6676\u4f53\uff0c\u9ec4\u8272\u4e3ahcp\u7ed3\u6784\u6676\u4f53\u3002<\/p>\n

\"\"
\n\u56fe7\u00a0<\/strong>\u4e3a\u524d\u6d41\u91c7\u6837\uff08FFS\uff09\u7406\u8bba\u4e2dLJ\u6db2\u4f53\u4e2d\u7684LJ\u6b63\u516d\u8fb9\u5f62\u539f\u5b50\u754c\u9762\u4e0e\u5f62\u6838\u7387ln\uff08k\uff09\u548c\u6676\u683c\u9519\u914d\u5ea6\u03b4\u4e4b\u95f4\u7684\u5173\u7cfb\u56fe\u3002<\/p>\n

\"\"
\n\u56fe8\u00a0<\/strong>\u4e3a\u4e0d\u540cMD\u6a21\u62df\u5b9e\u9a8c\u8fc7\u51b7Fe\u7684\u6676\u4f53\u5f62\u6838\uff08\u6709\u9650\u6269\u6563\uff09\u60c5\u51b5\u3002a\uff09\u56fe\u4e3a\u4e0d\u540c\u6e29\u5ea6\u4e0b\u6676\u4f53\u7684\u8fd0\u52a8\u8f68\u8ff9\uff0c\u7d2b\u8272\u533a\u57df\u4e3abcc\u7ed3\u6784\u6676\u4f53\uff1b\u7531\u4e8e\u6676\u7c92\u7c97\u5316\uff0c\u540e\u9762\u5f62\u6210\u7684\u5c0f\u6676\u7c92\u4f1a\u88ab\u5927\u6676\u7c92\u541e\u566c\uff0c\u5982\u56fe\u9ec4\u8272\u5706\u5708\u6240\u793a\u3002b\uff09\u4e3a\u5f62\u6838\u901f\u7387\u4e0e\u5f52\u4e00\u5316\u6e29\u5ea6\u7684\u5173\u7cfb\u56fe\u3002<\/p>\n

\"\"
\n\u56fe9\u00a0<\/strong>\u4e3aMD\u6a21\u62df\u4e2d\u8fc7\u51b7GeTe\uff08\u76f8\u53d8\u6750\u6599\uff09\u5feb\u901f\u7f51\u72b6\u884d\u751f\u7ed3\u6676\u8fc7\u7a0b\u3002\u4e0d\u540c\u6e29\u5ea6\uff0c\u8fc7\u51b7\u5ea6\u4e0d\u540c\uff0c\u6676\u6838\u5c3a\u5bf8\u4e5f\u5404\u4e0d\u76f8\u540c\uff0c\u4f46\u6676\u6838\u5c3a\u5bf8\u5927\u5c0f\u53d7\u8fc7\u51b7\u5ea6\u7684\u5f71\u54cd\u3002<\/p>\n

\"\"
\n\u56fe10\u00a0<\/strong>\u4e3a\u5b9e\u9a8c\u4e0e\u6a21\u62df\u7ed3\u5408\u5f97\u51fa\u7684\u6c34\u7684\u5747\u8d28\u5f62\u6838\u7684\u6c47\u603b\u56fe\u3002\u6a2a\u5750\u6807\u25b3T\u4e3a\u5f00\u5c14\u6e29\u5ea6\uff0c\u7eb5\u5750\u6807\u5f62\u6838\u7387\u4ee5log10\uff08J\uff09\u53d8\u5316\u3002<\/p>\n

\"\"
\n\u56fe11<\/strong> a\uff09\u4e3a\u51b0\u5747\u8d28\u5f62\u6838\u4e2d\uff0c5\u6b21\u5bf9\u79f0\u8f74\u4e0b\u62d3\u6251\u7f3a\u9677\u7684\u5f62\u6210\u8fc7\u7a0b\u3002i-iv\u5206\u522b\u8868\u793a\u4e0d\u540c\u65f6\u95f4\u4e0b\u7f3a\u9677\u7684\u7ed3\u6784\u3002b\uff09\u4e3a\u4ece\u521d\u59cb\u4e34\u754c\u6676\u6838I0\u9010\u6e10\u5f62\u6210\u51b0\u6676\u7c07\u7684\u8fc7\u7a0b\u3002<\/p>\n

\"\"
\n\u56fe12\u00a0<\/strong>\u5de6\u8fb9\u84dd\u8272\u56fe\u5f62\u4e3a\u51b0\u7ed3\u6676\u4e2d\u5178\u578b\u7684\u53cc\u83f1\u5f62\u7ed3\u6784\uff08DDC\uff09\uff0c\u7ea2\u8272\u56fe\u5f62\u4e3a\u516d\u8fb9\u5f62\u7ed3\u6784\uff08HC\uff09\uff1b\u53f3\u8fb9\u4e3a\u51b0\u6676\u6838\u4ece\u5f62\u6838\u521d\u7ea7\u9636\u6bb5\u5c3a\u5bf8\uff08i,ii\uff09\u5230\u8d85\u4e34\u754c\u5c3a\u5bf8\uff08v\uff0cvi\uff09\u7684\u77ac\u65f6\u53d8\u5316\u8fc7\u7a0b\u3002<\/p>\n

\"\"
\n\u56fe13<\/strong>\u4e3a\u9ad8\u5cad\u77f3\u7684\u4e24\u6027\u6027\u8d28\u5bf9\u7ed3\u51b0\uff08\u5f02\u8d28\u5f62\u6838\uff09\u80fd\u529b\u7684\u5f71\u54cd\u3002\u5de6\u56fe\u4e2d\uff0c\u9ad8\u5cad\u77f3\u8868\u9762\u6709\u4e00\u5c42\u50cf\u51b0\u4e00\u6837\u7684\u8986\u76d6\u5c42\uff0c\uff08a\uff0cb\uff09\u5e95\u9762\u548c\uff08c\uff0cd\uff09\u4fa7\u9762\u90fd\u88ab\u5438\u9644\u7740\u9ad8\u5cad\u77f3\u539f\u5b50\uff1b\u53f3\u56fe\u4e2d\u4e3a\u6bcf\u4e2a\u9ad8\u5cad\u77f3\u51b0\u5c42\u539f\u5b50\u4e0e\u5438\u9644\u80fd\u95f4\u7684\u5173\u7cfb\u56fe\u3002<\/p>\n

\"\"
\n\u56fe14\u00a0<\/strong>\u4e3a\u8868\u9762\u5f62\u8c8c\u548c\u8868\u9762\u4f5c\u7528\u529b\u5bf9\u51b0\uff08\u5f02\u8d28\u5f62\u6838\uff09\u5f62\u6838\u7387\u7684\u5f71\u54cd\u3002\uff08a\uff09\u5206\u522b\u4e3a\uff08111\uff09\uff08100\uff09\uff08110\uff09\uff08211\uff09\u51b0\u6676\u9762\u5f62\u6838\u8fc7\u7a0b\u4e2d\u7684\u70ed\u91cf\u5206\u5e03\u56fe\uff0c\uff08b\uff09\u4e2d\u767d\u8272\u533a\u57df\u7684\u5f62\u6838\u7387\u5927\u4e8e\u7070\u8272\u533a\u57df\u3002<\/p>\n

\"\"
\n\u56fe15<\/strong>\uff08a\uff09\u4e3a\u81ea\u7531\u80fd\u8868\u9762\uff08FES\uff09\u4e0e\u5c3f\u7d20\u6eb6\u6db2\uff08\u6709\u673a\u6eb6\u6db2\uff09\u65e9\u671f\u5f62\u6838\u9636\u6bb5\u7684\u5173\u7cfb\u56fe\u3002\uff08b\uff09\u4e3a\u5f62\u6838\u8fc7\u7a0b\u4e2d\uff0c\u76f8\u7684\u53d8\u5316\u60c5\u51b5\u3002<\/p>\n

\"\"
\n\u56fe16<\/strong>\uff08a\uff09\u4e3aNaCl\u6eb6\u6db2\uff08\u65e0\u673a\u7cfb\u7edf\uff09\u6676\u4f53\u5f62\u6838\u7684MD\u6a21\u62df\u8fc7\u7a0b\u3002\u6240\u6709\u7684Na+\uff08\u9ed1\u8272\uff09\u548cCl-\uff08\u9ec4\u8272\uff09\u90fd\u57282nm\u5185\uff0c\u4e14Na+> Cl-\u3002\uff08b\uff09\u4e3aNaCl\u5f62\u6838\u7387J\u4e0e\u5f62\u6838\u52a8\u529b1\/(\u0394\u03bc\/kBT)2\u4e4b\u95f4\u7684\u5173\u7cfb\u3002<\/p>\n

\"\"
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\"\"
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\"\"
\n\u56fe19\u00a0<\/strong>\u4e3a\u7532\u70f7\u6c34\u5316\u5408\u7269\u5f62\u6838\u673a\u7406\u793a\u610f\u56fe\u3002\u53ea\u8981\u6c34\u5206\u5b50\u5728\u57fa\u4f53\u4e2d\u81ea\u53d1\u6709\u5e8f\u6392\u5217\uff0c\u6269\u6563\u8fdb\u57fa\u4f53\u805a\u96c6\u6210\u4e00\u56e2\u7684\u539f\u5b50\u4e5f\u4f1a\u9010\u6e10\u6709\u5e8f\u6392\u5217\uff0c\u7136\u540e\u8f6c\u5316\u4e3a\u975e\u6676\u5316\u5408\u7269\u3002<\/p>\n

\u3010\u5c55\u671b\u3011<\/strong><\/p>\n

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\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations<\/a>\uff08Chemical\u00a0 Reviews, 2016,\u00a0DOI:10.1021\/acs.chemrev.5b00744\uff09<\/p>\n

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