{"id":84150,"date":"2017-05-29T12:17:33","date_gmt":"2017-05-29T04:17:33","guid":{"rendered":"\/\/m.iemloyee.com\/?p=84150"},"modified":"2017-05-29T12:21:14","modified_gmt":"2017-05-29T04:21:14","slug":"%e5%ad%a6%e6%9c%af%e5%b9%b2%e8%b4%a7%e7%b3%bb%e5%88%97-%e8%b6%85%e7%ba%a7%e7%94%b5%e5%ae%b9%e5%99%a8%e7%9a%84%e7%90%86%e8%ae%ba%e8%ae%a1%e7%ae%97%e7%a0%94%e7%a9%b6-%ef%bc%88%e4%b8%80%ef%bc%89","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=84150","title":{"rendered":"\u5b66\u672f\u5e72\u8d27\u7cfb\u5217 | \u8d85\u7ea7\u7535\u5bb9\u5668\u7684\u7406\u8bba\u8ba1\u7b97\u7814\u7a76 \uff08\u4e00\uff09\u53cc\u7535\u5c42\u7ed3\u6784\u6a21\u62df\u65b9\u6cd5"},"content":{"rendered":"<p style=\"text-align: center\"><strong>\u5b66\u672f\u5e72\u8d27\u7cfb\u5217<\/strong><strong> | <\/strong><strong>\u8d85\u7ea7\u7535\u5bb9\u5668\u7684\u7406\u8bba\u8ba1\u7b97\u7814\u7a76<\/strong><\/p>\n<p style=\"text-align: center\"><strong>\u7b2c\u4e00\u90e8\u5206<\/strong><strong>\u00a0\u00a0 <\/strong><strong>\u53cc\u7535\u5c42\u7ed3\u6784\u6a21\u62df\u65b9\u6cd5<\/strong><\/p>\n<p style=\"text-align: center\"><strong>\u6e5b\u8bda\uff08\u7f8e\u56fd\u52a0\u5dde\u5927\u5b66\u6cb3\u6ee8\u5206\u6821\uff09<\/strong><\/p>\n<p><span style=\"color: #008080\"><strong>\u3010\u672c\u90e8\u5206\u5185\u5bb9\u7b80\u4ecb\u3011<\/strong><\/span><\/p>\n<p>\u672c\u7cfb\u5217\u6587\u7ae0\u4e4b\u603b\u8ff0\u5df2\u7ecf\u63d0\u5230\uff0c\u53cc\u7535\u5c42\u7535\u5bb9\u5668\u662f\u8d85\u7ea7\u7535\u5bb9\u5668\u7684\u4e00\u4e2a\u5927\u5206\u652f\u3002\u56e0\u4e3a\u5176\u5de5\u4f5c\u539f\u7406\u76f8\u5bf9\u4e8e\u8d5d\u7535\u5bb9\u7535\u5bb9\u5668\u7b80\u5355\uff0c\u5728\u76ee\u524d\u7406\u8bba\u7814\u7a76\u5de5\u4f5c\u4e2d\u4e5f\u76f8\u6bd4\u4e8e\u8d5d\u7535\u5bb9\u83b7\u5f97\u4e86\u66f4\u6df1\u5165\u7684\u7814\u7a76\u3002\u5728\u672c\u6587\u4e2d\uff0c\u7b14\u8005\u5c06\u5148\u4ece\u7ecf\u5178\u7684Kornyshev\u6a21\u578b\u51fa\u53d1\uff0c\u4ecb\u7ecd\u5982\u4f55\u4ece\u7b80\u5355\u7684\u6676\u683c\u6c14\uff08lattice-gas\uff09\u6a21\u578b\u4e0e\u7406\u60f3\u754c\u9762\u7684\u6cca\u677e\u65b9\u7a0b\u5bfc\u51fa\u5728\u4e0d\u540c\u7535\u89e3\u8d28\u6761\u4ef6\u4e0b\u7684\u5fae\u5206\u7535\u5bb9\u7684\u89e3\u6790\u89e3\u3002\u7136\u540e\u4ecb\u7ecd\u51e0\u79cd\u5e38\u7528\u7684\u6c42\u89e3\u53cc\u7535\u5c42\u7ed3\u6784\u548c\u5fae\u5206\u7535\u5bb9\u7684\u6a21\u62df\u65b9\u6cd5\uff0c\u5305\u62ec\u7ecf\u5178\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Classical Density Functional Theory\uff09\uff0c\u5de8\u6b63\u5219\u7cfb\u7efc\u8499\u7279\u5361\u6d1b\u6a21\u62df\uff08Grand Canonical Monte Carlo\uff09\uff0c\u7ecf\u5178\u5206\u5b50\u52a8\u529b\u5b66\uff08Classical Molecular Dynamics\uff09\u3002\u63a5\u4e0b\u6765\u7b14\u8005\u5c06\u8fdb\u4e00\u6b65\u4ecb\u7ecd\u5982\u4f55\u5f15\u5165\u6052\u7535\u538b\u6761\u4ef6\u4e0e\u7b80\u5355\u6269\u6563\u52a8\u529b\u5b66\u5230\u4e0a\u8ff0\u65b9\u6cd5\u4e2d\u4ee5\u63d0\u9ad8\u5bf9\u5b9e\u9645\u4f53\u7cfb\u6a21\u62df\u5951\u5408\u5ea6\u3002\u4ee5\u4e0a\u8fd9\u4e9b\u65b9\u6cd5\u88ab\u7edf\u79f0\u4e3a\u201c\u7ecf\u5178\u65b9\u6cd5\u201d\u3002<\/p>\n<p>\u7ecf\u5178\u65b9\u6cd5\u7684\u6838\u5fc3\u601d\u60f3\u662f\u901a\u8fc7\u70ed\u529b\u5b66\u4e0e\u9759\u7535\u5b66\u5b9a\u5f8b\uff0c\u7cbe\u786e\u6c42\u89e3\u5e73\u8861\u72b6\u6001\u4e0b\u7684\u53cc\u7535\u5c42\u7684\u7ed3\u6784\uff08\u5373\u7535\u89e3\u8d28\u4e2d\u79bb\u5b50\u5728\u7535\u6781\u8868\u9762\u9644\u8fd1\u5206\u5e03\u65b9\u5f0f\uff09\u3002\u7ecf\u5178\u65b9\u6cd5\u7684\u6700\u5927\u4f18\u70b9\u662f\u5728\u4ecb\u89c2\u6216\u5fae\u89c2\u5c3a\u5ea6\u4e0b\uff0c\u53ef\u4ee5\u7cbe\u786e\u5730\u89e3\u5f97\u53cc\u7535\u5c42\u7ed3\u6784\u4e0e\u5fae\u5206\u7535\u5bb9\u3002\u7535\u89e3\u8d28\u7684\u5c5e\u6027\uff0c\u5305\u62ec\u9634\u9633\u79bb\u5b50\u7684\u5c3a\u5bf8\u3001\u4ef7\u6001\uff0c\u6d53\u5ea6\u7b49\u5bf9\u4e8e\u7ecf\u5178\u65b9\u6cd5\u662f\u4f5c\u4e3a\u4e00\u7cfb\u5217\u7684\u8f93\u5165\u53c2\u6570\u6765\u5f71\u54cd\u53cc\u7535\u5c42\u7684\u7ed3\u6784\u7684\u3002\u800c\u7535\u6781\u90e8\u5206\u5219\u88ab\u5f53\u4f5c\u8fb9\u754c\u6761\u4ef6\u6216\u8005\u5e26\u7535\u521a\u4f53\uff08\u5f62\u72b6\u5728\u4efb\u4f55\u6761\u4ef6\u4e0b\u4e0d\u53d1\u751f\u6539\u53d8\uff09\u5904\u7406\u3002\u7531\u4e8e\u7ecf\u5178\u65b9\u6cd5\u672a\u8003\u8651\u7535\u6781\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784\u6027\u8d28\uff0c\u4ec5\u4ece\u7535\u89e3\u8d28\u79bb\u5b50\u7684\u7535\u5438\u9644\u54cd\u5e94\u6c42\u7b97\u7406\u8bba\u7535\u5bb9\uff0c\u67d0\u4e9b\u7531\u7535\u6781\u81ea\u8eab\u6027\u8d28\u8d21\u732e\u51fa\u7684\u7535\u5bb9\u5c06\u88ab\u5b8c\u5168\u5ffd\u7565\u3002\u4f8b\u5982\u77f3\u58a8\u70ef\u6216\u7c7b\u77f3\u58a8\u70ef\u6750\u6599\u7684\u72ec\u7279\u7535\u5b50\u7ed3\u6784\u4e0e\u4ecb\u7535\u5c4f\u853d\u6548\u5e94\u6240\u4ea7\u751f\u7684\u7535\u5bb9\u4fbf\u4e0d\u80fd\u88ab\u7ecf\u5178\u65b9\u6cd5\u8003\u8651\u5230\u3002<\/p>\n<p>\u56e0\u6b64\uff0c\u5728\u7ecf\u5178\u65b9\u6cd5\u57fa\u7840\u4e4b\u4e0a\uff0c\u7b14\u8005\u5c06\u4ecb\u7ecd\u4e24\u79cd\u4e3b\u6d41\u8003\u8651\u7535\u6781\u6027\u8d28\u7684\u6a21\u62df\u65b9\u6cd5\uff1a\u91cf\u5b50-\u7ecf\u5178\u7ed3\u5408\u6cd5\u548c\u91cf\u5b50\u529b\u5b66-\u6eb6\u5242\u5316\u6a21\u578b\u65b9\u6cd5\u3002\u6b64\u4e24\u79cd\u65b9\u6cd5\u4e5f\u5404\u6709\u7279\u70b9\uff0c\u5728\u540e\u6587\u4e2d\u7b14\u8005\u8bb2\u8be6\u7ec6\u4ecb\u7ecd\u8fd9\u4e9b\u65b9\u6cd5\u7684\u539f\u7406\uff0c\u5dee\u522b\uff0c\u9002\u7528\u60c5\u51b5\uff0c\u5c40\u9650\u6027\uff0c\u4ee5\u53ca\u76f8\u5173\u4ee3\u8868\u6027\u5de5\u4f5c\u3002\u4e3a\u4e86\u907f\u514d\u7e41\u590d\u7684\u6570\u5b66\u63a8\u5bfc\u4e0e\u8fc7\u9ad8\u7684\u4e13\u4e1a\u6027\uff0c\u7b14\u8005\u5728\u540e\u6587\u5c06\u4ec5\u4ecb\u7ecd\u5404\u79cd\u65b9\u6cd5\u7684\u57fa\u672c\u539f\u7406\u3001\u7279\u70b9\u4e0e\u6700\u91cd\u8981\u7684\u7ed3\u8bba\u3002\u5bf9\u76f8\u5e94\u6280\u672f\u7ec6\u8282\u611f\u5174\u8da3\u7684\u8bfb\u8005\u53ef\u4ee5\u53c2\u8003\u6587\u540e\u7684\u53c2\u8003\u6587\u732e\u3002<\/p>\n<p><span style=\"color: #008080\"><strong>\u3010\u6b63\u6587\u3011<\/strong><\/span><\/p>\n<p><span style=\"color: #0000ff\"><strong>\u4e00\u3001<\/strong><strong>Kornyshev<\/strong><strong>\u6a21\u578b\uff1a\u57fa\u4e8e\u754c\u9762\u6cca\u677e\u65b9\u7a0b\u4e0e\u6676\u683c\u6c14\u6a21\u578b\u7684\u53cc\u7535\u5c42\u6a21\u578b<br \/>\n <\/strong><\/span><\/p>\n<p>\u5f53\u91d1\u5c5e\u7535\u6781\u4e0e\u7535\u89e3\u8d28\u63a5\u89e6\u540e\uff0c\u8be5\u7535\u6781-\u7535\u89e3\u8d28\u7cfb\u7edf\u7684\u7535\u5bb9\u4e3b\u8981\u6765\u6e90\u4e8e\u91d1\u5c5e-\u7535\u89e3\u8d28\u754c\u9762\u7684\u53cc\u7535\u5c42\u3002Gouy-Chapman-Stern \uff08GCS\uff09\u6a21\u578b\u662f\u5728\u4f17\u591a\u7ecf\u5178\u7684\u7535\u5316\u5b66\u6a21\u578b\u4e2d\uff08\u5e94\u7528\u6700\u5e7f\u7684\u4e00\u79cd\u63cf\u8ff0\u53cc\u7535\u5c42\u7ed3\u6784\u7684\u65b9\u6cd5\u3002\u5982\u56fe1\u6240\u793a\uff0cGCS\u6a21\u578b\u7efc\u5408\u4e86Helmholtz\u6a21\u578b\u548cGouy-Chapman\u6a21\u578b\uff0c\u8ba4\u4e3a\u8be5\u53cc\u7535\u5c42\u5305\u62ec\u4e24\u90e8\u5206\uff1a\u9760\u8fd1\u7535\u6781\u8868\u9762\u7684\u7d27\u5bc6\u5c42\uff08compact layer\uff09\u4e0e\u8ddd\u79bb\u7535\u6781\u8868\u9762\u7a0d\u8fdc\u7684\u6269\u6563\u5c42\uff08diffuse layer\uff09\u3002GCS\u6a21\u578b\u8ba4\u4e3a\uff0c\u4f53\u7cfb\u7684\u9759\u7535\u52bf\u5728\u7d27\u5bc6\u5c42\u7ebf\u6027\u53d8\u5316\uff0c\u7136\u540e\u5728\u6269\u6563\u5c42\u5448\u6307\u6570\u53d8\u5316\u3002\u501f\u52a9\u5fb7\u62dc-\u4f11\u514b\u5c14\uff08Debye-H\u00fcckel\uff09\u8fd1\u4f3c<sup>[\u6ce8\u91ca1]<\/sup>\uff0c\u901a\u8fc7\u4e00\u4e9b\u6570\u5b66\u63a8\u5bfc\u53ef\u5f97\u5230\u4f53\u7cfb\u7684\u9759\u7535\u52bf\u5206\u5e03\uff0c\u5e76\u4e14\u5f97\u5230\u4f53\u7cfb\u7684\u5fae\u5206\u7535\u5bb9\uff08differential capacitance\uff0c<em>C<\/em><sub>diff<\/sub>\uff09\u7684\u89e3\u6790\u89e3[\u516c\u5f0f\uff081\uff09\u548c\uff082\uff09]\u3002\u5728\u8fd9\u4e2a\u6a21\u578b\u4e2d\uff0c\u4e00\u4e2a\u91cd\u8981\u7684\u7ed3\u8bba\u662f\uff1a\u5fae\u5206\u7535\u5bb9\u5728\u96f6\u7535\u8377\u7535\u4f4d\u5904\uff08\u5373\u7535\u6781\u8868\u9762\u7535\u8377\u5bc6\u5ea6\u4e3a\u96f6\uff09\u6700\u5c0f\u3002\u8fd9\u662f\u56e0\u4e3asinh \u51fd\u6570\u5728\u96f6\u70b9\u5904\u7684\u659c\u7387\u6700\u5c0f\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84203 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/\u516c\u5f0f2-1.jpg\" alt=\"\" width=\"591\" height=\"89\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/\u516c\u5f0f2-1.jpg 677w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/\u516c\u5f0f2-1-300x45.jpg 300w\" sizes=\"(max-width: 591px) 100vw, 591px\" \/><\/p>\n<p>\u8fd9\u91cc<em>\u03c3<\/em>\u8868\u793a\u7535\u6781\u8868\u9762\u7535\u8377\u5bc6\u5ea6\uff0c\u03a8\u4e3a\u9759\u7535\u52bf\uff0c<em>z<\/em>\u4e3a\u9634\u9633\u79bb\u5b50\u5e26\u7535\u8377\u91cf\uff08\u8fd9\u91cc\u8ba4\u4e3a\u9634\u9633\u79bb\u5b50\u5e26\u7535\u91cf\u76f8\u7b49\uff0c\u5373<em>z<\/em><sub>+<\/sub> = <em>z<\/em><sub>&#8211;<\/sub> =<em>z<\/em>\uff09\uff0c<em>k<\/em><sub>B<\/sub>\u4e3a\u73bb\u5c14\u5179\u66fc\u5e38\u6570\uff0cT\u4e3a\u70ed\u529b\u5b66\u6e29\u5ea6\uff0cf(<em>\u03c3<\/em>)\u4e3a\u8868\u9762\u7535\u8377\u6821\u6b63\u9879\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84180 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-1-2-1024x728.jpg\" alt=\"\" width=\"430\" height=\"306\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-1-2-1024x728.jpg 1024w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-1-2-300x213.jpg 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-1-2-768x546.jpg 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-1-2.jpg 1089w\" sizes=\"(max-width: 430px) 100vw, 430px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>1<\/strong>. GCS\u53cc\u7535\u5c42\u6a21\u578b\u793a\u610f\u56fe\u3002\u56fe\u7247\u6765\u81ea\u4f5c\u8005\u3002\u7d2b\u8272\u865a\u7ebf\u4ee5\u5185\u4e3a\u7d27\u5bc6\u5c42\uff0c\u4ee5\u5916\u4e3a\u6269\u6563\u5c42\u3002<\/p>\n<p>\u968f\u7740\u6750\u6599\u79d1\u5b66\u7684\u53d1\u5c55\uff0c\u79bb\u5b50\u6db2\u4f53\u4f5c\u4e3a\u4e00\u79cd\u65b0\u578b\u7684\u7535\u89e3\u8d28\u5f00\u59cb\u8fdb\u5165\u79d1\u7814\u8005\u7684\u89c6\u91ce\u3002\u79bb\u5b50\u6db2\u4f53\u662f\u4e00\u7c7b\u5ba4\u6e29\u4e0b\u5448\u6db2\u6001\u7684\u79bb\u5b50\u76d0\u3002\u56e0\u5176\u80fd\u63d0\u4f9b\u6bd4\u6c34\u6027\u7535\u89e3\u8d28\u66f4\u5927\u7684\u7535\u5316\u5b66\u7a97\u53e3\u800c\u53d8\u5f97\u6108\u53d1\u706b\u70ed\uff08\u7f16\u8005\u6ce8\uff1a\u8d85\u7ea7\u7535\u5bb9\u5668\u7684\u7535\u5316\u5b66\u7a97\u53e3\u6b63\u76f8\u5173\u4e8e\u5668\u4ef6\u80fd\u591f\u5b58\u50a8\u7684\u603b\u7535\u91cf\uff09\u3002\u7136\u800c\uff0c\u5b9e\u6d4b\u7684\u91d1\u5c5e-\u79bb\u5b50\u6db2\u4f53\u4f53\u7cfb\u7684\u5fae\u5206\u7535\u5bb9\u4e0eGCS\u9884\u6d4b\u7ed3\u679c\u76f8\u6096\u3002\u8fd9\u5c31\u8bf4\u660eGCS\u8fd9\u79cd\u4f20\u7edf\u7684\u7535\u5316\u5b66\u6a21\u578b\u5bf9\u4e8e\u79bb\u5b50\u6db2\u4f53\u7535\u89e3\u8d28\u662f\u65e0\u6548\u7684\u3002\u5b9e\u9645\u4e0a\uff0c\u8fd9\u4e00\u7ed3\u679c\u53ef\u4ee5\u4ece\u7406\u8bba\u4e0a\u9884\u6599\u5230\uff1a\u56e0\u4e3a\u5fb7\u62dc-\u4f11\u514b\u5c14\u8fd1\u4f3c\u53ea\u9002\u7528\u4e8e\u7a00\u6eb6\u6db2\u3002\u800c\u79bb\u5b50\u6db2\u4f53\u4ec5\u7531\u9634\u9633\u79bb\u5b50\u7ec4\u6210\uff0c\u5b83\u7684\u7a7a\u95f4\u7535\u8377\u5bc6\u5ea6\uff08\u4e5f\u53ef\u7406\u89e3\u4e3a\u79bb\u5b50\u7684\u4f53\u79ef\u6469\u5c14\u6d53\u5ea6\uff09\u8fdc\u5927\u4e8e\u6c34\u6eb6\u6db2\u7535\u89e3\u8d28\u3002\u8fd9\u79cd\u6781\u9ad8\u6d53\u5ea6\u73af\u5883\u4e0b\u9634\u9633\u79bb\u5b50\u95f4\u7684\u6392\u65a5\u4f5c\u7528\u5c06\u6bd4\u7a00\u6eb6\u6db2\u4e2d\u660e\u663e\u5f88\u591a\uff0c\u56e0\u800c\u5fb7\u62dc-\u4f11\u514b\u5c14\u8fd1\u4f3c\u7684\u524d\u63d0\u65e0\u6cd5\u6ee1\u8db3\u3002\u7531\u6b64\u63a8\u4e4b\uff0c\u7814\u7a76\u79bb\u5b50\u6db2\u4f53\u4e0e\u91d1\u5c5e\u754c\u9762\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u4e0e\u7535\u5bb9\u884c\u4e3a\u5fc5\u9700\u65b0\u7684\u53cc\u7535\u5c42\u6a21\u578b\u3002<\/p>\n<p>Kornyshev\u6559\u6388\u57282007\u5e74\u7684\u4e00\u7bc7\u53d1\u8868\u5728<em>J. Phys. Chem. B<\/em>\u4e0a\u7684feature article\u4e2d\u7ed9\u51fa\u4e00\u4e2a\u53ef\u80fd\u7684\u6a21\u578b\u3002<sup>1<\/sup>\uff08\u4f5c\u8005\u6ce8\uff1a\u5728\u5e94\u7528\u6570\u5b66\u4e0e\u7269\u7406\u9886\u57df\u7684\u4e00\u4e9b\u66f4\u65e9\u7684\u6587\u732e\u91cc\u53ef\u80fd\u5df2\u7ecf\u51fa\u73b0\u4e86\u4e0b\u9762\u5c06\u8981\u4ecb\u7ecd\u7684\u6a21\u578b\u548c\u63a8\u5bfc\uff0c\u4f46\u9274\u4e8eKornyshev\u6559\u6388\u662f\u7406\u8bba\u7535\u5316\u5b66\u4e0e\u7535\u5bb9\u6a21\u62df\u9886\u57df\u7684\u6267\u725b\u8033\u8005\uff0c\u56e0\u6b64\u8fd9\u91cc\u9009\u62e9\u4ed6\u7684\u5de5\u4f5c\u4ecb\u7ecd\u3002\uff09Kornyshev\u901a\u8fc7\u7ed3\u5408\u5e73\u5747\u573a\u7406\u8bba\uff0c\u6676\u683c\u6c14\u6a21\u578b\uff08\u539f\u6587\u79f0\u4e3amean-field lattice-gas model\uff0c\u5176\u57fa\u672c\u601d\u60f3\u662f\u628a\u79bb\u5b50\u5f53\u505a\u5e26\u7535\u7c92\u5b50\u653e\u5165\u56fa\u5b9a\u683c\u70b9\u4e2d\uff0c\u5177\u4f53\u7684\u63a8\u5bfc\u548c\u539f\u7406\u89c1\u53c2\u8003\u6587\u732e2\uff09\u4e0e\u754c\u9762\u6cca\u677e\u65b9\u7a0b\uff0c\u63a8\u5bfc\u51fa\u4e86\u4e00\u4e2a\u63cf\u8ff0\u4f53\u7cfb\u9759\u7535\u52bf\u5206\u5e03\u7684\u65b9\u7a0b\uff08\u5728\u539f\u6587\u4e2d\u5b9a\u4e49\u4e3a\u201cPoisson-Fermi equation\u201d\uff09\uff0c\u7136\u540e\u8fdb\u4e00\u6b65\u63a8\u5bfc\u51fa\u5fae\u5206\u7535\u5bb9\u7684\u89e3\u6790\u89e3\uff0c\u5982\u516c\u5f0f\uff083\uff09\u6240\u793a\uff08\u5177\u4f53\u6570\u5b66\u63a8\u5bfc\u8fc7\u7a0b\u8bf7\u53c2\u89c1\u6587\u732e1\uff09\uff1a<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84181 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/\u516c\u5f0f2-2.jpg\" alt=\"\" width=\"598\" height=\"87\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/\u516c\u5f0f2-2.jpg 625w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/\u516c\u5f0f2-2-300x44.jpg 300w\" sizes=\"(max-width: 598px) 100vw, 598px\" \/><\/p>\n<p>\u8fd9\u91cc<em>C<\/em><sub>0<\/sub>\u4e3a\u4e00\u4e2a\u5e38\u6570\uff08\u4e0e\u6eb6\u6db2\u6d53\u5ea6\uff0c\u4ecb\u7535\u5e38\u6570\u7b49\u5c5e\u6027\u6709\u5173\uff09\uff0c<em>u<\/em><sub>0<\/sub>\u4e3a\u7ea6\u5316\u8868\u9762\u7535\u52bf\uff0c<em>\u03b3<\/em>\u4e3a\u7ea6\u5316\u6d53\u5ea6\uff08\u6b64\u5904\u201c\u7ea6\u5316\u201d\u6307\u65e0\u91cf\u7eb2\uff0c\u662f\u4e3a\u4e86\u4fbf\u4e8e\u65b9\u7a0b\u63a8\u5bfc\u800c\u4f7f\u7528\u7684\uff09\u3002\u5728\u4f4e\u6d53\u5ea6\u6781\u9650\u4e0b\uff08<em>\u03b3<\/em>\u21920\uff09\uff0c\u516c\u5f0f\uff083\uff09\u53ef\u8f6c\u5316\u4e3aGCS\u6a21\u578b\u65b9\u7a0b\u3002\u4ece\u56fe1\uff08a\uff09\u548c\u56fe1\uff08b\uff09\u4e2d\u53ef\u4ee5\u6e05\u695a\u5730\u770b\u51fa\u6d53\u5ea6\u5bf9\u4f53\u7cfb\u9759\u7535\u52bf\u7684\u5f71\u54cd\u4ee5\u53ca\u6676\u683c\u6c14\u6a21\u578b\u76f8\u5bf9\u4e8eGCS\u6a21\u578b\u7684\u504f\u79bb\u7a0b\u5ea6\u3002\u5f53\u8868\u9762\u7535\u52bf\u6bd4\u8f83\u4f4e\u65f6[\u56fe2\uff08a\uff09]\uff0c\u7535\u89e3\u8d28\u6d53\u5ea6\u5bf9\u4f53\u7cfb\u9759\u7535\u52bf\u7684\u5f71\u54cd\u5e76\u4e0d\u5927\u3002\u800c\u5f53\u8868\u9762\u7535\u52bf\u8f83\u9ad8\u65f6[\u56fe2\uff08b\uff09]\uff0c\u6d53\u5ea6\u5bf9\u9759\u7535\u52bf\u5219\u6709\u5f88\u660e\u663e\u5f71\u54cd\uff1a\u4f4e\u6d53\u5ea6\u4e0b<sup>[\u6ce8\u91ca2]<\/sup>\uff0c\u4ece\u5de6\u5411\u53f3\uff08\u5373\u4ece\u7535\u6781\u8868\u9762\u5411\u7535\u89e3\u8d28\u4e3b\u4f53\uff09\uff0c\u9759\u7535\u52bf\u5728\u9760\u8fd1\u7535\u6781\u8868\u9762\u5904\u6025\u5267\u4e0b\u964d\uff1b\u5728\u7ecf\u8fc7\u62d0\u70b9\u540e\uff0c\u5f00\u59cb\u5e73\u7f13\u4e0b\u964d\u3002\u800c\u5728\u9ad8\u6d53\u5ea6\u4e0b\uff0c\u9759\u7535\u52bf\u7684\u4e0b\u964d\u901f\u7387\u5728\u6574\u4f53\u4e0a\u66f4\u52a0\u5e73\u7f13\u3002\u8fd9\u4e00\u73b0\u8c61\u5e76\u4e0d\u96be\u7406\u89e3\uff1a\u9ad8\u65af\u5b9a\u7406\u8868\u660e\u7535\u52bf\u7684\u4e8c\u9636\u5bfc\u6570\u662f\u7a7a\u95f4\u7535\u8377\u5bc6\u5ea6\u3002\u56fe2\uff08b\uff09\u4e2d\u7684\u62d0\u70b9\u524d\u540e\u659c\u7387\u7a81\u53d8\u3002\u56e0\u800c\u53ef\u4ee5\u5c06\u62d0\u70b9\u5904\u89c6\u4f5c\u4e00\u5c42\u8f83\u8584\u7684\u7535\u8377\u5c42\u3002\u8be5\u7535\u8377\u5c42\u53ef\u5bf9\u5e94GSC\u6a21\u578b\u4e2d\u7684\u7d27\u5bc6\u5c42\u3002\u8fd9\u4e0e\u5982\u524d\u6240\u8ff0\u7684\u7ed3\u8bba\u201c\u4f4e\u6d53\u5ea6\u4e0b\u7684\u5b9e\u9645\u53cc\u7535\u5c42\u7ed3\u6784\u8d8b\u8fd1\u4e8eGCS\u6a21\u578b\u201d\u4e00\u81f4\u3002\u5f53\u6d53\u5ea6\u589e\u5927\u65f6\uff0c\u7535\u52bf\u7684\u4e0b\u964d\u5219\u4f9d\u8d56\u4e8e\u7535\u89e3\u8d28\u5185\u90e8\u6574\u4f53\u79bb\u5b50\u6240\u51b3\u5b9a\uff0c\u800c\u4e0d\u4ec5\u4ec5\u4e0e\u9760\u8fd1\u7535\u6781\u8868\u9762\u7684\u90e8\u5206\u76f8\u5173\u3002<strong>\u8fd9\u4e5f\u5c31\u662f\u8bf4\uff0c\u7531\u4e8e\u5728\u9ad8\u6d53\u5ea6\u6761\u4ef6\u4e0b\u7684\u79bb\u5b50\u5173\u8054\u6027\uff08\u4f8b\u5982\u7a7a\u95f4\u6392\u65a5\u6548\u5e94\u7b49\uff09\u589e\u5f3a\uff0c\u6b64\u65f6\u7d27\u5bc6\u5c42\u4e0e\u6269\u6563\u5c42\u7684\u8fb9\u754c\u53d8\u5f97\u6a21\u7cca\u3002<\/strong>\u56e0\u6b64\uff0c\u4e3a\u4e86\u4ece\u7406\u8bba\u6a21\u62df\u4e2d\u4e86\u89e3\u53cc\u7535\u5c42\u50a8\u7535\u7684\u673a\u7406\u4e0e\u56fa\u6db2\u754c\u9762\u79bb\u5b50\u7684\u5206\u5e03\u65b9\u5f0f\uff08\u5373\u53cc\u7535\u5c42\u7684\u7ed3\u6784\uff09\uff0c\u6211\u4eec\u9700\u8981\u4e00\u4e9b\u8ba1\u7b97\u65b9\u6cd5\u6765\u83b7\u5f97\u66f4\u4e3a\u7cbe\u7ec6\u7684\u53cc\u7535\u5c42\u7ed3\u6784\uff08\u540e\u6587\u4e2d\u5c06\u6709\u8be6\u7ec6\u4ecb\u7ecd\uff0c\u8fd9\u91cc\u6682\u4e0d\u5c55\u5f00\u4ecb\u7ecd\uff09\u3002\u5c06\u516c\u5f0f\uff083\uff09\u4f5c\u56fe\u53ef\u5f97\u5230\u5fae\u5206\u7535\u5bb9\u4e0e\u7535\u538b\u5173\u7cfb\u66f2\u7ebf\uff0c\u5982\u56fe2\uff08c\uff09\u6240\u793a\u3002Kornyshev\u6a21\u578b\u7ed9\u51fa\u4e86\u4e00\u4e2a\u9002\u7528\u4e8e\u91d1\u5c5e\u8868\u9762-\u79bb\u5b50\u6db2\u4f53\u5fae\u5206\u7535\u5bb9\u7684\u4e00\u822c\u6027\u63cf\u8ff0\uff1a\u5fae\u5206\u7535\u5bb9-\u7535\u538b\u66f2\u7ebf\u5728\u4f4e\u6d53\u5ea6\u4e0b\u5448\u73b0\u9a7c\u5cf0\u578b\uff08camel shape\uff0c\u53cc\u5cf0\uff09\uff0c\u9ad8\u6d53\u5ea6\u4e0b\u5448\u73b0\u94c3\u94db\u578b\uff08bell shape\uff0c\u5355\u5cf0\uff09\u3002\u5f53\u6539\u53d8\u9634\u9633\u79bb\u5b50\u5c3a\u5bf8\u65f6\uff0c\u5cf0\u5f62\u548c\u5cf0\u4f4d\u7f6e\u5747\u4f1a\u53d8\u5316[\u56fe2\uff08d\uff09]\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84182 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-2-2.jpg\" alt=\"\" width=\"597\" height=\"448\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-2-2.jpg 960w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-2-2-300x225.jpg 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-2-2-768x576.jpg 768w\" sizes=\"(max-width: 597px) 100vw, 597px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>2.<\/strong> \uff08a\uff09 \u7ea6\u5316\u8868\u9762\u7535\u52bf\u4e3a2\u7684\u60c5\u51b5\u4e0b\uff0c\u4e0d\u540c\u7535\u89e3\u8d28\u6d53\u5ea6\u4e0b\u7684\u4f53\u7cfb\u9759\u7535\u52bf\u5206\u5e03\u3002\u7eb5\u8f74\u4e3a\u9759\u7535\u52bf\u5927\u5c0f\uff0c\u6a2a\u8f74\u4e3a\u5230\u7535\u6781\u8868\u9762\u7684\u8ddd\u79bb\u30020\u4ee3\u8868\u7535\u6781\u8868\u9762\u6240\u5728\u7684\u4f4d\u7f6e\u3002\u56fe\uff08b\uff09\u540c\u3002\uff08b\uff09\u7ea6\u5316\u8868\u9762\u7535\u52bf\u4e3a20\u7684\u60c5\u51b5\u4e0b\uff0c\u4e0d\u540c\u7535\u89e3\u8d28\u6d53\u5ea6\u4e0b\u7684\u4f53\u7cfb\u9759\u7535\u52bf\u5206\u5e03\u3002\uff08c\uff09\u7ea6\u5316\u8868\u9762\u7535\u52bf\u4e3a20\u65f6\uff0c\u4e0d\u540c\u6d53\u5ea6\u4e0b\u4f53\u7cfb\u7684\u5fae\u5206\u7535\u5bb9\u4e0e\u9759\u7535\u52bf\u7684\u5173\u7cfb\u3002(d) \u9634\u9633\u79bb\u5b50\u5927\u5c0f\u4e0d\u5bf9\u79f0\u7684\u60c5\u51b5\u4e0b\uff08\u7ea2\u70b9\u7ebf\uff1a\u9634\u79bb\u5b50\u5927\u4e8e\u9633\u79bb\u5b50\uff1b\u84dd\u70b9\u7ebf\uff1a\u9633\u79bb\u5b50\u5927\u4e8e\u9634\u79bb\u5b50\uff09\uff0c\u4f53\u7cfb\u7684\u5fae\u5206\u7535\u5bb9\u4e0e\u9759\u7535\u52bf\u7684\u5173\u7cfb\u3002\u56fe\u7247\u5747\u6765\u81ea\u4e8e\u53c2\u8003\u6587\u732e1\u3002<\/p>\n<p><span style=\"color: #0000ff\"><strong>\u4e8c\u3001\u7ecf\u5178\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff1a\u57fa\u4e8e\u7ed3\u6784\u70ed\u529b\u5b66\u4e0e\u7c97\u7c92\u5316\u6a21\u578b\u7684\u53cc\u7535\u5c42\u6c42\u89e3<\/strong><\/span><\/p>\n<p>\u7ecf\u5178\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Classic Density Functional Theory, CDFT\uff09\u662f\u4e00\u79cd\u9002\u7528\u4e8e\u4ecb\u89c2\u548c\u5fae\u89c2\u4f53\u7cfb\u7684\u7ed3\u6784\u70ed\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u8fc7\u53bb\u5f80\u5f80\u88ab\u7528\u4e8e\u6a21\u62df\u4ecb\u5b54\u5fae\u5b54\u6750\u6599\u7684\u6c14\u4f53\u5438\u9644\u4ee5\u53ca\u80f6\u4f53\u5927\u5206\u5b50\u7684\u70ed\u529b\u5b66\u884c\u4e3a\u3002\u5176\u6838\u5fc3\u601d\u60f3\u662f\u5c06\u4f53\u7cfb\u7684\u81ea\u7531\u80fd\u8868\u8fbe\u4e3a\u5bc6\u5ea6\u6cdb\u51fd\uff0c\u901a\u8fc7\u5bfb\u627e\u6700\u5c0f\u81ea\u7531\u80fd\u6765\u6c42\u89e3\u4f53\u7cfb\u4e2d\u7684\u7c92\u5b50\u5728\u70ed\u529b\u5b66\u5e73\u8861\u6001\u4e0b\u5bf9\u5e94\u7684\u5bc6\u5ea6\u5206\u5e03\uff0c\u5373\u201c\u7ed3\u6784\u201d\uff08 CDFT\u4e2d\u6240\u6a21\u62df\u7684\u7c92\u5b50\u5e76\u4e0d\u662f\u4e00\u4e2a\u5177\u4f53\u7684\u539f\u5b50\u6216\u5206\u5b50\uff0c\u800c\u662f\u521a\u6027\u7403\u7c92\u5b50\uff0c\u5c5e\u4e8e\u7c97\u7c92\u5316\u6a21\u578b\uff09\u3002\u5728\u6b64\u7406\u8bba\u4e0a\uff0c\u5982\u679c\u628a\u7c92\u5b50\u4e4b\u95f4\u7684\u9759\u7535\u4f5c\u7528\u548c\u7c92\u5b50-\u5916\u7535\u573a\u76f8\u4e92\u4f5c\u7528\u8003\u8651\u5230\u81ea\u7531\u80fd\u6cdb\u51fd\u4e2d\uff0c\u5219\u8fd9\u4e00\u65b9\u6cd5\u4fbf\u53ef\u7528\u4e8e\u6c42\u89e3\u524d\u6587\u63a2\u8ba8\u7684\u91d1\u5c5e\u7535\u6781-\u79bb\u5b50\u6db2\u4f53\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u3002\u5728\u56fa\u5b9a\u7535\u6781\u8868\u9762\u7535\u8377\u5bc6\u5ea6\u7684\u60c5\u51b5\u4e0b\uff0c\u53ef\u4ee5\u89e3\u51fa\u9634\u9633\u79bb\u5b50\u5728\u5e73\u8861\u6001\u4e0b\u7684\u5bc6\u5ea6\u5206\u5e03\u3002\u6700\u540e\u901a\u8fc7\u9ad8\u65af\u5b9a\u7406\u5f97\u5230\u4f53\u7cfb\u7684\u9759\u7535\u52bf\u5206\u5e03\u4e0e\u7535\u6781\u8868\u9762\u7535\u52bf\u7684\u5173\u7cfb\uff08\u5177\u4f53\u7684\u7406\u8bba\u63a8\u5bfc\u90e8\u5206\u89c1\u53c2\u8003\u6587\u732e<sup>3, 4<\/sup>\uff09\u3002\u4ece\u56fe3\uff08a\uff09\u548c\u56fe3\uff08b\uff09\u4e2d\u53ef\u4ee5\u770b\u51fa\uff0c\u79bb\u5b50\u6db2\u4f53\u7684\u6d53\u5ea6\u5bf9\u7535\u6781\u8868\u9762\u7535\u8377\u5bc6\u5ea6-\u7535\u6781\u8868\u9762\u7535\u538b\u66f2\u7ebf\uff0c\u5fae\u5206\u7535\u5bb9\u90fd\u6709\u7740\u5f88\u91cd\u8981\u7684\u5f71\u54cd\u3002\u6b64\u5916\uff0cCDFT\u53ef\u4ee5\u7ed9\u51fa\u66f4\u5177\u4f53\u7684\u53cc\u7535\u5c42\u7684\u5fae\u89c2\u7ed3\u6784\u3002\u4f8b\u5982\u4ece\u56fe3\uff08c\uff09\u4e2d\u53ef\u4ee5\u770b\u51fa\uff0c\u4f4e\u6d53\u5ea6\u79bb\u5b50\u6db2\u4f53\u5bf9\u8868\u9762\u7535\u538b\u5347\u9ad8\u7684\u54cd\u5e94\u4e3b\u8981\u96c6\u4e2d\u5728\u9760\u8fd1\u7535\u6781\u8868\u9762\u5904\uff0c\u4e14\u53ea\u6709\u4e00\u5c42\u3002\u8fdc\u79bb\u7535\u6781\u8868\u9762\u5904\uff0c\u79bb\u5b50\u5206\u5e03\u5bc6\u5ea6\u4e0d\u968f\u7535\u538b\u53d8\u5316\u3002\u800c\u5bf9\u4e8e\u9ad8\u6d53\u5ea6\u7684\u79bb\u5b50\u6db2\u4f53\uff0c\u7535\u6781\u8868\u9762\u7535\u8377\u5bf9\u9634\u9633\u79bb\u5b50\u5206\u5e03\u5bc6\u5ea6\u7684\u54cd\u5e94\u5219\u53ef\u4ee5\u5ef6\u7eed\u5230\u66f4\u8fdc\u5904\uff1a\u9634\u79bb\u5b50\u4e0e\u9633\u79bb\u5b50\u5206\u5e03\u5bc6\u5ea6\u5448\u73b0\u9707\u8361\u8870\u51cf[\u56fe3\uff08d\uff09]\u3002\u8fd9\u5c31\u662f\u7406\u60f3\u79bb\u5b50\u6db2\u4f53\u6a21\u578b\uff08\u5373\u540c\u5c3a\u5bf8\u53cd\u7535\u8377\u521a\u6027\u7403\u6a21\u578b\uff09\u7684\u7cbe\u7ec6\u53cc\u7535\u5c42\u7ed3\u6784\u3002CDFT\u8fd8\u53ef\u901a\u8fc7\u6539\u53d8\u79bb\u5b50\u5c3a\u5bf8\uff0c\u6d53\u5ea6\uff0c\u4ef7\u6001\u7b49\u53c2\u6570\uff0c\u751a\u81f3\u52a0\u5165\u663e\u6027\u6216\u9690\u6027\u7684\u6eb6\u5242\u5316\u6a21\u578b\u6765\u6a21\u62df\u66f4\u52a0\u771f\u5b9e\u7684\u79bb\u5b50\u6db2\u4f53-\u91d1\u5c5e\u7535\u6781\u53cc\u7535\u5c42\u7ed3\u6784\uff0c\u5177\u4f53\u53ef\u53c2\u8003\u76ee\u524d\u5df2\u53d1\u8868\u7684\u4e00\u4e9b\u5de5\u4f5c\u3002<sup>5-8<\/sup><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84183 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-3-1.jpg\" alt=\"\" width=\"599\" height=\"494\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-3-1.jpg 873w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-3-1-300x247.jpg 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-3-1-768x633.jpg 768w\" sizes=\"(max-width: 599px) 100vw, 599px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>3<\/strong>. \uff08a\uff09\u4e0d\u540c\u6d53\u5ea6\u79bb\u5b50\u6db2\u4f53\u7684\u8868\u9762\u7535\u8377-\u7535\u538b\u66f2\u7ebf\uff1b\uff08b\uff09\u4e0d\u540c\u6d53\u5ea6\u79bb\u5b50\u6db2\u4f53\u7684\u5fae\u5206\u7535\u5bb9-\u7535\u538b\u66f2\u7ebf\uff1b[\u7f16\u8005\u6ce8\uff1aa\u56fe\u4e2d\u7684\u51fd\u6570\u6c42\u4e00\u9636\u5bfc\u6570\u4fbf\u8f6c\u5316\u4e3ab\u56fe\u3002]\uff08c\uff09\u4f4e\u6d53\u5ea6\u79bb\u5b50\u6db2\u4f53\u5728\u4e0d\u540c\u7535\u538b\u4e0b\u7684\u754c\u9762\u79bb\u5b50\u5206\u5e03\uff1b\uff08d\uff09\u9ad8\u6d53\u5ea6\u79bb\u5b50\u6db2\u4f53\u5728\u4e0d\u540c\u7535\u538b\u4e0b\u7684\u754c\u9762\u79bb\u5b50\u6d53\u5ea6\u5206\u5e03\u3002\u56fe\u7247\u6765\u81ea\u53c2\u8003\u6587\u732e4\u3002<\/p>\n<p><span style=\"color: #0000ff\"><strong>\u4e09\u3001\u7ecf\u5178\u5206\u5b50\u52a8\u529b\u5b66\u4e0e\u5de8\u6b63\u5219\u8499\u7279\u5361\u6d1b\uff1a\u53e6\u5916\u4e24\u79cd\u6c42\u89e3\u53cc\u7535\u5c42\u7ed3\u6784\u7684\u65b9\u6cd5<\/strong><\/span><\/p>\n<p>\u6c42\u89e3\u53cc\u7535\u5c42\u7ed3\u6784\u5b9e\u9645\u4e0a\u5c31\u662f\u6c42\u89e3\u4e00\u4e2a\u4f53\u7cfb\u5728\u6709\u5916\u7535\u573a\u4f5c\u7528\u4e0b\u7684\u70ed\u529b\u5b66\u5e73\u8861\u6001\u7ed3\u6784\u3002\u5bf9\u4e8e\u83b7\u5f97\u70ed\u529b\u5b66\u5e73\u8861\u6001\uff0c\u5176\u65b9\u6cd5\u5e76\u4e0d\u53ea\u5c40\u9650\u4e8e\u524d\u6587\u4ecb\u7ecd\u7684\u7ecf\u5178\u5bc6\u5ea6\u6cdb\u51fd\u65b9\u6cd5\uff0cCMD\u4e0eGCMC\u4e5f\u53ef\u4ee5\u5f97\u5230\u7b49\u6548\u7684\u7ed3\u679c\u3002\u5173\u4e8e\u7ecf\u5178\u5206\u5b50\u52a8\u529b\u5b66\uff08Classic Molecular Dynamics, CMD\uff09\u548c\u5de8\u6b63\u5219\u8499\u7279\u5361\u6d1b\uff08Grand Canonical Monte Carlo, GCMC\uff09\u7684\u57fa\u672c\u7406\u8bba\uff0c\u56e0\u4e3a\u5e38\u89c1\u7684\u8ba1\u7b97\u7269\u7406\u6559\u6750\u4e2d\u5747\u6709\u5f88\u8be6\u7ec6\u7684\u4ecb\u7ecd\uff0c\u7b14\u8005\u5728\u6b64\u4e0d\u505a\u8d58\u8ff0\u3002<\/p>\n<p>\u5728\u73b0\u9636\u6bb5\uff0c\u5e38\u7528\u7684\u63cf\u8ff0\u79bb\u5b50\u6db2\u4f53\u7684\u53c2\u6570\u5df2\u7ecf\u4f18\u5316\u5f97\u975e\u5e38\u597d\u4e86\uff0c\u57fa\u672c\u80fd\u591f\u6bd4\u8f83\u597d\u5730\u91cd\u73b0\u5176\u7269\u7406\u5316\u5b66\u6027\u8d28\uff0c\u4f8b\u5982\u7c98\u5ea6\uff0c\u5bc6\u5ea6\uff0c\u6269\u6563\u7cfb\u6570\u7b49\u7b49\u3002\u5728\u4f7f\u7528CMD\u6765\u6a21\u62df\u754c\u9762\u53cc\u7535\u5c42\u65f6\uff0c\u53ea\u9700\u8981\u624b\u52a8\u4fee\u6539\u7535\u6781\u8868\u9762\u539f\u5b50\u7684\u529b\u573a\u53c2\u6570\uff0c\u5373\u539f\u5b50\u4e0a\u7684\u7535\u8377\u91cf\uff08partial charge\uff09\u3002\u7136\u540e\u5728\u7cfb\u7edf\u8fbe\u5230\u5e73\u8861\u6001\u540e\uff0c\u7edf\u8ba1\u79bb\u5b50\u5206\u5e03\u5e76\u7528\u9ad8\u65af\u5b9a\u7406\u63a8\u5bfc\u51fa\u7535\u52bf\u5206\u5e03\uff0c\u5373\u53ef\u63a8\u7b97\u51fa\u5355\u4f4d\u8868\u9762\u9762\u79ef\u7684\u7535\u5bb9\u5927\u5c0f\u3002\u57fa\u4e8e\u5168\u539f\u5b50\u6a21\u578b\u7684CMD\u65b9\u6cd5\u7684\u6700\u5927\u4f18\u70b9\u5c31\u662f\u5176\u6a21\u62df\u7684\u79bb\u5b50\u6db2\u4f53\u4f53\u7cfb\u5341\u5206\u8d34\u8fd1\u5b9e\u9645\u8868\u5f81\uff08\u539f\u5b50\u529b\u663e\u5fae\u955c\uff0c\u4e2d\u5b50\u6563\u5c04\u7b49\uff09\u7ed3\u679c\uff1a\u79bb\u5b50\u7684\u7a7a\u95f4\u4f4d\u963b\u548c\u79bb\u5b50\u95f4\u7684\u4f5c\u7528\uff08\u8303\u5fb7\u534e\u4f5c\u7528\uff0c\u9759\u7535\u4f5c\u7528\u7b49\uff09\u90fd\u7cbe\u786e\u5730\u5305\u542b\u5728\u4e86\u7528\u4e8e\u6a21\u62df\u7684\u529b\u573a\u53c2\u6570\u4e2d\u3002\u5176\u7f3a\u70b9\u5219\u662f\u6a21\u62df\u7684\u7ed3\u679c\u53ef\u80fd\u4f1a\u975e\u5e38\u4f9d\u8d56\u4e8e\u529b\u573a\u53c2\u6570\u3002\u7531\u4e8e\u7535\u89e3\u8d28\u5206\u5b50\u81ea\u8eab\u53ef\u80fd\u5728\u5916\u52a0\u7535\u573a\u4e0b\u53d1\u751f\u6781\u5316\uff0c\u56e0\u6b64\u5728\u67d0\u4e9bCMD\u6a21\u62df\u4e2d\u53ef\u80fd\u9700\u8981\u5f15\u5165\u6781\u5316\u529b\u573a\u6765\u5f97\u51fa\u66f4\u4e3a\u51c6\u786e\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u3002\u53e6\u5916\uff0c\u5728CMD\u4e2d\uff0c\u901a\u8fc7\u8c03\u6574\u7535\u6781\u6bcf\u4e2a\u539f\u5b50\u4e0a\u7684\u7535\u8377\u6765\u8fdb\u884c\u5145\u7535\u6a21\u62df\u8fd9\u4e00\u505a\u6cd5\u5728\u7535\u6781\u8868\u9762\u7ed3\u6784\u8f83\u4e3a\u590d\u6742\u65f6\u53ef\u80fd\u4f1a\u4e0d\u9002\u7528\u3002\u8fd9\u662f\u56e0\u4e3a\u5f53\u8868\u9762\u7ed3\u6784\u8f83\u4e3a\u590d\u6742\u65f6\uff0c\u5982\u4f55\u5c06\u7535\u8377\u5206\u914d\u5230\u4e0d\u540c\u4f4d\u7f6e\u4e0a\u7684\u539f\u5b50\u5c06\u4f1a\u53d8\u5f97\u68d8\u624b\u3002\u5f15\u5165\u6052\u7535\u538b\u6761\u4ef6\uff0c\u5141\u8bb8\u539f\u5b50\u7535\u8377\u6d6e\u52a8\u53ef\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff08\u540e\u6587\u5c06\u4ecb\u7ecd\u6052\u7535\u538b\u7684\u5f15\u5165\u65b9\u6cd5\uff09\u3002\u5173\u4e8eCMD\u5728\u56fa\u6db2\u754c\u9762\u4e0e\u53cc\u7535\u5c42\u6a21\u62df\u4e2d\u7684\u5e94\u7528\u7684\u66f4\u591a\u7ec6\u8282\uff0c\u53ef\u4ee5\u53c2\u8003Bedrov\u6559\u6388\u57282015\u5e74\u53d1\u8868\u5728<em>J. Phys. Chem. Lett.<\/em> \u4e0a\u7684\u4e00\u7bc7\u7efc\u8ff0\u3002<sup>9<\/sup><\/p>\n<p>GCMC\u6a21\u62df\u4f5c\u4e3a\u4e00\u79cd\u5e38\u7528\u7684\u70ed\u529b\u5b66\u6a21\u62df\u624b\u6bb5\uff0c\u5728\u7ecf\u8fc7\u6539\u8fdb\u540e\u4e5f\u53ef\u4ee5\u7528\u4e8e\u56fa\u6db2\u754c\u9762\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u6c42\u89e3\u3002\u5728\u6a21\u62df\u79bb\u5b50\u6db2\u4f53\u65f6\uff0c\u53ef\u4ee5\u76f4\u63a5\u7528\u521a\u6027\u5e26\u7535\u7403\u6765\u4ee3\u8868\u9634\u9633\u79bb\u5b50\u3002\u800c\u5bf9\u4e8e\u7535\u6781\u6a21\u578b\uff0c\u5219\u53ef\u4ee5\u4f7f\u7528\u7406\u60f3\u5355\u677f\u6216\u8005\u53cc\u677f\u6a21\u578b\uff0c\u751a\u81f3\u76f4\u63a5\u5bf9\u591a\u5b54\u78b3\u7684\u539f\u5b50\u6a21\u578b\u4f5cGCMC\u5438\u9644\u6a21\u62df\u4ee5\u786e\u5b9a\u6a21\u578b\u3002\u548cCMD\u76f8\u6bd4\uff0cGCMC\u65b9\u6cd5\u66f4\u52a0\u5feb\u901f\uff0c\u4f46\u5728\u53cc\u7535\u5c42\u7ed3\u6784\u7684\u7ec6\u8282\u4e0a\u4e0d\u5982\u524d\u8005\u3002\u53e6\u5916\uff0c\u5728GCMC\u6a21\u62df\u4e2d\u52a0\u5165\u663e\u6027\u7684\u6eb6\u5242\u5206\u5b50\uff08\u5373\u5728\u6a21\u62df\u4e2d\u5f15\u5165\u7c92\u5b50\u4f5c\u4e3a\u6eb6\u5242\u5206\u5b50\uff09\u53ef\u80fd\u4f1a\u5f15\u53d1\u8bb8\u591a\u95ee\u9898\uff0c\u4f8b\u5982\u6eb6\u5242\u548c\u79bb\u5b50\u7684\u6d53\u5ea6\u76f8\u5dee\u5f88\u5927\u65f6\uff0c\u5bf9\u6eb6\u5242\u5206\u5b50\u548c\u79bb\u5b50\u7684\u968f\u673a\u64cd\u4f5c\u9891\u7387\u5c06\u5f88\u96be\u5408\u7406\u8bbe\u5b9a\u3002\u6240\u4ee5\u91c7\u7528GCMC\u6765\u6a21\u62df\u754c\u9762\u53cc\u7535\u5c42\u65f6\uff0c\u9700\u8981\u907f\u514d\u4f7f\u7528\u663e\u6027\u6eb6\u5242\u5316\u6a21\u578b\u3002\u8fd1\u5e74\u7684\u53d1\u8868\u7684\u4e00\u4e9b\u91c7\u7528GCMC\u6a21\u62df\u65b9\u6cd5\u7684\u5178\u578b\u5de5\u4f5c\u8bf7\u89c1\u53c2\u8003\u6587\u732e\u3002<sup>10, 11<\/sup><\/p>\n<p><span style=\"color: #0000ff\"><strong>\u56db\u3001\u6052\u7535\u538b\u6761\u4ef6\u4e0e\u6269\u6563\u52a8\u529b\u5b66\u7684\u5f15\u5165\uff0c\u4ee5\u53ca\u51e0\u79cd\u7ecf\u5178\u65b9\u6cd5\u7684\u4f18\u52a3<\/strong><\/span><\/p>\n<p>\u5728CMD\u6a21\u62df\u4e2d\uff0c\u901a\u8fc7\u6539\u53d8\u7535\u6781\u4e0a\u7684\u539f\u5b50\u7535\u8377\u6765\u8fdb\u884c\u5145\u7535\u548c\u53cc\u7535\u5c42\u6a21\u62df\u662f\u4e00\u79cd\u5e38\u7528\u4e14\u5feb\u6377\u7684\u65b9\u6cd5\u3002\u4f46\u6b64\u65b9\u6cd5\u7684\u4e00\u4e2a\u7f3a\u9677\u662f\u6ca1\u6709\u8003\u8651\u5230\u91d1\u5c5e\u7535\u6781\u662f\u7b49\u52bf\u4f53\uff08\u7f16\u8005\u6ce8\uff1a\u8868\u9762\u5404\u5904\u7535\u52bf\u76f8\u7b49\u7684\u7269\u4f53\uff09\u8fd9\u4e00\u4e8b\u5b9e\uff0c\u56e0\u6b64\u5728\u7269\u7406\u4e0a\u6709\u7455\u75b5\u3002\u4e3a\u4e86\u5f25\u8865\u8fd9\u4e00\u4e0d\u8db3\uff0c\u53ef\u4f7f\u7528\u6052\u7535\u538b\u65b9\u6cd5\u6539\u826fCMD\u6cd5\u3002\u6052\u7535\u538bCMD\u7684\u57fa\u672c\u601d\u60f3\u662f\u56fa\u5b9a\u4f53\u7cfb\u4e2d\u7684\u603b\u7535\u8377\u91cf\uff0c\u56fa\u5b9a\u7535\u6781\u8868\u9762\u5904\u9759\u7535\u52bf\uff0c\u4f46\u5141\u8bb8\u7535\u6781\u4e0a\u7684\u539f\u5b50\u7684\u7535\u8377\u6709\u6d6e\u52a8\u3002\u539f\u5b50\u7535\u8377\u91c7\u7528\u9ad8\u65af\u5206\u5e03\u6765\u63cf\u8ff0\uff0c\u5176\u5c55\u5bbd\u4e3a\u4e00\u53ef\u8c03\u53c2\u6570\u3002\u76ee\u524d\u5df2\u7ecf\u6709\u8bb8\u591a\u6587\u732e\u62a5\u9053\u4e86\u7528\u6052\u7535\u538b\u65b9\u6cd5\uff08\u56fa\u5b9a\u8868\u9762\u7535\u538b\u4f18\u5316\u53cc\u7535\u5c42\u7ed3\u6784\uff09\u6a21\u62df\u53cc\u7535\u5c42\u7ed3\u6784\u5e76\u548cCMD\u4f20\u7edf\u7684\u6052\u7535\u8377\u65b9\u6cd5\uff08\u5373\u56fa\u5b9a\u8868\u9762\u7535\u8377\u4f18\u5316\u53cc\u7535\u5c42\u7ed3\u6784\uff09\u6a21\u62df\u7ed3\u679c\u8fdb\u884c\u6bd4\u8f83\u3002\u57fa\u672c\u7ed3\u8bba\u662f\uff1a\u5728\u4f4e\u7535\u538b\u65f6\uff0c\u6052\u7535\u538b\u4e0e\u6052\u7535\u8377CMD\u7ed9\u51fa\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u4e0e\u7535\u5bb9\u9884\u6d4b\u76f8\u4e92\u5dee\u522b\u4e0d\u5927\u3002\u800c\u5728\u9ad8\u7535\u538b\u65f6\uff08\u5982\u5927\u4e8e3 V\uff09\uff0c\u8fd9\u4e24\u79cd\u65b9\u6cd5\u6240\u9884\u6d4b\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u51fa\u73b0\u660e\u663e\u5dee\u522b\uff08\u5177\u4f53\u539f\u56e0\u5206\u6790\u53ef\u89c1\u53c2\u8003\u6587\u732e<sup>12<\/sup>\uff09\u3002\u5728CDFT\u4e2d\uff0c\u8868\u9762\u7535\u52bf\u53ef\u4ee5\u4f5c\u4e3a\u6cca\u677e\u65b9\u7a0b\u7684\u8fb9\u754c\u6761\u4ef6\u800c\u53d6\u4e00\u4e2a\u5b9a\u503c\uff0c\u5e76\u5728\u56fa\u5b9a\u8868\u9762\u7535\u52bf\uff08\u8fb9\u754c\u6761\u4ef6\uff09\u7684\u60c5\u51b5\u4e0b\uff0c\u4f18\u5316\u4f53\u7cfb\u7684\u81ea\u7531\u80fd\uff0c\u540c\u65f6\u89e3\u51fa\u6cca\u677e\u65b9\u7a0b\u3002\u7531\u4e8eCDFT\u662f\u57fa\u4e8e\u4e00\u7ef4\u7ed3\u6784\u7684\u6a21\u578b\uff08\u7535\u52bf\u662f\u4e00\u4e2a\u53ea\u4e0e\u7535\u6781\u8868\u9762\u8ddd\u79bb\u6709\u5173\u7684\u51fd\u6570\uff09\uff0c\u4e14\u5728\u6570\u5b66\u4e0a\u5341\u5206\u4e25\u8c28\uff0c\u56e0\u6b64\u6052\u7535\u538b\u6cd5\u548c\u6052\u7535\u8377\u6cd5\u53ef\u4ee5\u5f97\u5230\u5b8c\u5168\u4e00\u6837\u7684\u7535\u8377-\u7535\u538b\u66f2\u7ebf\uff0c\u5728\u7406\u8bba\u4e0a\u5b8c\u5168\u81ea\u6d3d\u3002<\/p>\n<p>\u5bf9\u4e8eGCMC\u6a21\u62df\uff0c\u7531\u4e8e\u5176\u53ef\u4ee5\u76f4\u63a5\u6a21\u62df\u4e24\u7535\u6781\u4f53\u7cfb\uff0c\u56e0\u800c\u56fa\u5b9a\u7535\u6781\u7535\u52bf\u7684\u65b9\u6cd5\u662f\u8bbe\u5b9a\u4e00\u4e2a\u6052\u5b9a\u7684\u4e24\u6781\u95f4\u7535\u538b\u5dee\uff08\u6b64\u7535\u538b\u5dee\u5b9e\u9645\u4e0a\u662f\u4f53\u7cfb\u70ed\u529b\u5b66\u81ea\u7531\u80fd\u4e2d\u7684\u4e00\u4e2a\u70ed\u529b\u5b66\u53c2\u6570\uff0c\u8ddf\u6e29\u5ea6\uff0c\u538b\u5f3a\u7b49\u7269\u7406\u91cf\u4e00\u6837\u3002\uff09\u901a\u8fc7\u5bf9\u79bb\u5b50\u8fdb\u884c\u968f\u673a\u64cd\u4f5c\uff0c\u53ef\u4ee5\u83b7\u5f97\u7535\u6781\u4e0a\u7684\u5e73\u5747\u7535\u8377\u5bc6\u5ea6\u7684\u51fd\u6570\uff0c\u518d\u4e58\u4ee5\u7535\u538b\u5dee\u5f97\u5230\u80fd\u91cf\u51fd\u6570\u3002\u5177\u4f53\u64cd\u4f5c\u53ef\u53c2\u9605\u6587\u732e\u3002<sup>10<\/sup><\/p>\n<p>\u5728\u8d85\u7ea7\u7535\u5bb9\u5668\u7684\u7406\u8bba\u7814\u7a76\u9886\u57df\uff0c\u79bb\u5b50\u52a8\u529b\u5b66\u4e5f\u662f\u4e00\u4e2a\u5341\u5206\u91cd\u8981\u7684\u56e0\u7d20\u3002\u52a8\u529b\u5b66\u65b9\u9762\u7684\u7814\u7a76\u4e3b\u9898\u4e3b\u8981\u6709\u4e24\u65b9\u9762\uff1a\u4e00\u662f\u79bb\u5b50\u5728\u5e26\u7535\u4ecb\u5b54\u4e0e\u5fae\u5b54<sup>[\u6ce8\u91ca3]<\/sup>\u4e2d\u7684\u6269\u6563\u80fd\u529b\uff0c\u8fd9\u5173\u7cfb\u5230\u7535\u5bb9\u5668\u5728\u5feb\u901f\u5145\/\u653e\u7535\u65f6\u6240\u80fd\u5b58\u50a8\/\u63d0\u4f9b\u7684\u7535\u91cf\u5927\u5c0f\uff1b\u53e6\u4e00\u65b9\u9762\u5219\u662f\u7535\u6781\u7535\u52bf\u968f\u65f6\u95f4\u6539\u53d8\u65f6\uff0c\u76f8\u5e94\u7684\u79bb\u5b50\u7684\u8fd0\u52a8\u56fe\u50cf\u4e0e\u53cc\u7535\u5c42\u7684\u7ed3\u6784\u53d8\u5316\u3002\u524d\u8005\u53ef\u4ee5\u91c7\u7528CMD\u8fdb\u884c\u6a21\u62df\uff0c\u76f4\u63a5\u7b97\u51fa\u5e73\u8861\u6001\u4e0b\u79bb\u5b50\u5728\u5e26\u7535\u5b54\u4e2d\u7684\u6269\u6563\u7cfb\u6570\uff0c\u6b64\u65b9\u9762\u5df2\u6709\u76f8\u5173\u7684\u5de5\u4f5c\u62a5\u9053\u3002<sup>13<\/sup> \u4f8b\u5982\u56fe4\u4e2d\u8868\u660e\uff0c\u79bb\u5b50\u6db2\u4f53\u4e2d\u7684\u79bb\u5b50\u5728\u5fae\u5b54\u4e2d\u7684\u6269\u6563\u7cfb\u6570\u8981\u4f4e\u4e8e\u79bb\u5b50\u5728\u7eaf\u79bb\u5b50\u6db2\u4f53\u81ea\u8eab\u4e2d\u6269\u6563\u7cfb\u6570\uff0c\u4e14\u6269\u6563\u7cfb\u6570\u8fd8\u4e0e\u5fae\u5b54\u6240\u5e26\u7684\u7535\u8377\u6709\u5173\u8054\u3002\u7535\u8377\u4e0e\u6269\u6563\u7cfb\u6570\u7684\u5173\u7cfb\u9700\u8981\u8fd0\u7528\u5b8f\u89c2\u7684\u6d41\u4f53\u8fd0\u52a8\u7406\u8bba\uff0c\u4f8b\u5982\u83f2\u514b\u5b9a\u5f8b\uff0cNavier\u2013Stokes \u65b9\u7a0b\u7b49\u6765\u9610\u660e\u3002\u8fd1\u51e0\u5e74\u5df2\u6709\u4e00\u4e9b\u5de5\u4f5c\u5c06CDFT\u4e0e\u6d41\u4f53\u529b\u5b66\u76f8\u7ed3\u5408\uff0c\u53d1\u73b0\u4e86\u4e0d\u5c11\u6709\u8da3\u7684\u7269\u7406\u73b0\u8c61\u3002<sup>14-16<\/sup><\/p>\n<p>\u524d\u9762\u4ecb\u7ecd\u4e86\u4e09\u79cd\u7ecf\u5178\u65b9\u6cd5\uff1aCDFT\uff0cCMD\uff0c\u4ee5\u53caGCMC\u3002\u8fd9\u91cc\u6211\u4eec\u505a\u4e00\u4e2a\u7b80\u5355\u5c0f\u7ed3\u3002CMD\u7684\u4f18\u52bf\u5728\u4e8e\u80fd\u591f\u6a21\u62df\u771f\u5b9e\u7684\u6eb6\u5242\u5206\u5b50\u548c\u79bb\u5b50\u6db2\u4f53\uff0c\u5728\u5206\u5b50\u539f\u5b50\u5c3a\u5ea6\u4e0b\u7ed9\u51fa\u7cbe\u7ec6\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u3002\u5176\u7f3a\u70b9\u5219\u662f\u5927\u4f53\u7cfb\uff08\u5373\u5206\u5b50\u548c\u539f\u5b50\u4e2a\u6570\u591a\uff09\u7684\u8ba1\u7b97\u6210\u672c\u9ad8\u3002\u4f7f\u7528\u7c97\u7c92\u5316\u7684\u6a21\u578b\uff08coarse-grained CMD\uff09\u53ef\u51cf\u5c0f\u8ba1\u7b97\u91cf\uff0c\u8fd9\u91cc\u4e0d\u518d\u5c55\u5f00\u4ecb\u7ecd\u3002\u6b64\u5916\uff0c\u5728CMD\u4e2d\u5f15\u5165\u6052\u7535\u538b\u6761\u4ef6\u4e5f\u5c06\u5927\u5927\u589e\u52a0\u8ba1\u7b97\u6210\u672c\u3002CDFT\u7684\u4f18\u70b9\u662f\u8fd0\u7b97\u901f\u7387\u5feb\uff0c\u4e14\u8ba1\u7b97\u6210\u672c\u4e0e\u4f53\u7cfb\u7684\u5927\u5c0f\u65e0\u5173\u3002CDFT\u662f\u57fa\u4e8e\u4e25\u8c28\u7684\u6570\u5b66\u8868\u8fbe\u7684\u6a21\u62df\uff0c\u56e0\u6b64\u5b83\u53ef\u4ee5\u7ed9\u51fa\u6bd4\u8f83\u6e05\u6670\u7684\u7269\u7406\u56fe\u50cf\u548c\u7406\u89e3\u3002\u6b64\u5916\uff0cCDFT\u8fd8\u53ef\u4ee5\u4e0e\u6d41\u4f53\u529b\u5b66\u76f8\u7ed3\u5408\u3002CDFT\u7684\u7f3a\u70b9\u662f\u53d7\u6570\u5b66\u7684\u5c40\u9650\u6027\u5f88\u5927\u3002\u5bf9\u4e8e\u4e00\u7ef4\u4f53\u7cfb(\u79bb\u5b50\u5bc6\u5ea6\u53ea\u5728\u4e00\u4e2a\u7ef4\u5ea6\u4e0a\u4e0e\u4f4d\u7f6e\u6709\u5173)\uff0cCDFT\u53ef\u4ee5\u89e3\u51b3\u3002\u4f46\u662f\u5f53\u79bb\u5b50\u5bc6\u5ea6\u4e0e\u4e24\u4e2a\u6216\u4e24\u4e2a\u4ee5\u4e0a\u7684\u4f4d\u7f6e\u53c2\u6570\u5173\u8054\u65f6\uff0cCDFT\u5c06\u9762\u4e34\u5f88\u56f0\u96be\u7684\u6cca\u677e\u65b9\u7a0b\u6570\u503c\u6c42\u89e3\u95ee\u9898\u3002GCMC\u7684\u8ba1\u7b97\u6210\u672c\u57fa\u672c\u4ecb\u4e8eCMD\u4e0eCDFT\u4e4b\u95f4\u3002\u5176\u4f18\u70b9\u662f\u53ef\u4ee5\u5728\u6052\u7535\u538b\u6761\u4ef6\u4e0b\u76f4\u63a5\u6a21\u62df\u4e24\u7535\u6781\u4f53\u7cfb\uff0c\u5bf9\u7535\u6781\u7ed3\u6784\u4e5f\u6ca1\u6709\u4e25\u683c\u9650\u5236\u3002\u7f3a\u70b9\u662f\u96be\u4ee5\u52a0\u5165\u6eb6\u5242\u5206\u5b50\uff0c\u4e14\u65e0\u6cd5\u6a21\u62df\u4efb\u4f55\u52a8\u529b\u5b66\u4fe1\u606f\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84184 size-full\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-4-1.jpg\" alt=\"\" width=\"500\" height=\"467\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-4-1.jpg 500w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-4-1-300x280.jpg 300w\" sizes=\"(max-width: 500px) 100vw, 500px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong> 4<\/strong>. \u79bb\u5b50\u6db2\u4f53\u5728\u5e26\u7535\u5b54\u4e2d\u7684\u6269\u6563\u7cfb\u6570\u3002\u56fe\u7247\u6765\u81ea\u53c2\u8003\u6587\u732e13\u3002<\/p>\n<p><span style=\"color: #0000ff\"><strong>\u4e94\u3001\u8003\u8651\u7535\u6781\u6750\u6599\u81ea\u8eab\u6027\u8d28\u5bf9\u7535\u5bb9\u4e4b\u8d21\u732e\uff1a\u91cf\u5b50\u7535\u5bb9\u7684\u5f15\u5165\u4e0e\u6eb6\u5242\u5316\u6a21\u578b<\/strong><\/span><\/p>\n<p>\u6211\u4eec\u4e4b\u524d\u6240\u4ecb\u7ecd\u7684\u51e0\u79cd\u6a21\u62df\u53cc\u7535\u5c42\u7684\u65b9\u6cd5\uff08\u5373\u7ecf\u5178\u6a21\u62df\u65b9\u6cd5\uff09\u90fd\u662f\u4ece\u70ed\u529b\u5b66\u4e0e\u9759\u7535\u5b66\u7684\u89d2\u5ea6\u51fa\u53d1\u7684\u3002\u7ecf\u5178\u6a21\u62df\u65b9\u6cd5\u53ef\u4ee5\u6709\u6548\u5730\u89e3\u51b3\u590d\u6742\u4f53\u7cfb\u4e2d\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u95ee\u9898\uff0c\u4f46\u662f\u5374\u5ffd\u7565\u4e86\u7535\u6781\u6750\u6599\u672c\u8eab\u5bf9\u4e8e\u7535\u5bb9\u7684\u5f71\u54cd\u3002\u8fd1\u51e0\u5e74\u6765\uff0c\u968f\u7740\u65b0\u578b\u7535\u6781\u6750\u6599\u7684\u53d1\u5c55\uff0c\u5c24\u5176\u662f\u4e8c\u7ef4\u6750\u6599\u7684\u5174\u76db\uff0c\u4eba\u4eec\u53d1\u73b0\u7535\u6781\u6750\u6599\u81ea\u8eab\u7684\u6027\u8d28\u4e5f\u4f1a\u5bf9\u8d85\u7ea7\u7535\u5bb9\u5668\u4f53\u7cfb\u8d21\u732e\u7535\u5bb9\u3002\u8fd9\u4e00\u73b0\u8c61\u7684\u6700\u5178\u578b\u4f8b\u5b50\u662f\u77f3\u58a8\u70ef\uff08\u6216\u7c7b\u77f3\u58a8\u70ef\uff09\u7535\u6781\u4f53\u7cfb\u7684\u91cf\u5b50\u7535\u5bb9\uff08Quantum Capacitance \uff0c<em> C<\/em><sub>Q<\/sub>\uff09\u3002<em>C<\/em><sub>Q<\/sub>\u6e90\u4e8e\u6750\u6599\u81ea\u8eab\u5728\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u7684\u7535\u5b50\u80fd\u7ea7\u5bc6\u5ea6\uff08DOS\uff09\uff1a\u5f53\u7535\u6781\u6750\u6599\u7684DOS\u6bd4\u8f83\u5c0f\u65f6\uff0c\u5145\u653e\u7535\u9020\u6210\u7684\u8d39\u7c73\u80fd\u7ea7\u79fb\u52a8\u5c06\u4f1a\u8d21\u732e\u989d\u5916\u7684\u7535\u538b\u53d8\u5316\uff0c\u5bfc\u81f4\u603b\u7535\u5bb9\u964d\u4f4e\uff08\u7f16\u8005\u6ce8\uff1a\u7535\u5bb9\u53cd\u6bd4\u4e8e\u6bcf\u5145\u5165\u6216\u653e\u51fa\u5355\u4f4d\u7535\u91cf\u7684\u7535\u8377\u65f6\uff0c\u7535\u6781\u7535\u52bf\u7684\u53d8\u5316\u5927\u5c0f\uff09\uff1b\u53cd\u4e4b\uff0c\u5f53\u7535\u6781\u6750\u6599\u7684DOS\u5f88\u5927\u65f6\uff0c\u5145\u653e\u7535\u9020\u6210\u7684\u8d39\u7c73\u80fd\u7ea7\u79fb\u52a8\u53ea\u4f1a\u8d21\u732e\u5f88\u5c0f\u7684\u7535\u52bf\u53d8\u5316\uff08\u56fe5\uff09\u3002\u6b64\u65f6\u7535\u6781\u53ef\u89c6\u4f5c\u4f20\u7edf\u7684\u91d1\u5c5e\u7535\u6781\uff0c\u5e76\u4e14\u53ef\u7528\u7ecf\u5178\u6a21\u62df\u6765\u8fdb\u884c\u6c42\u89e3\uff0c\u5ffd\u7565<em>C<\/em><sub>Q<\/sub>\u5e26\u6765\u7684\u5f71\u54cd\u3002\u56e0\u6b64\uff0c\u5bf9\u4e8e\u77f3\u58a8\u70ef\u7535\u6781\uff0c\u4f53\u7cfb\u7684\u603b\u7535\u5bb9\u5e94\u8d21\u732e\u81ea\u4e24\u90e8\u5206\uff1a\u7535\u6781\u7684<em>C<\/em><sub>Q<\/sub>\u4e0e\u7535\u89e3\u8d28\u7684\u53cc\u7535\u5c42\u7535\u5bb9\uff08<em>C<\/em><sub>EDL<\/sub>\uff09\u3002<em>C<\/em><sub>Q<\/sub>\u53ef\u4ee5\u7528\u91cf\u5b50\u529b\u5b66\uff08\u5982Kohn-Sham\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff09\u6c42\u51fa\u3002<em>C<\/em><sub>EDL<\/sub>\u5219\u53ef\u7528\u524d\u8ff0\u7ecf\u5178\u6a21\u62df\u65b9\u6cd5\u6c42\u89e3\u3002\u6700\u540e\u5408\u4e8c\u4e3a\u4e00\u5373\u53ef\u6c42\u51fa\u603b\u7535\u5bb9\u3002\u91c7\u7528\u8fd9\u79cd\u65b9\u6cd5\u7684\u6a21\u62df\u5c31\u662f\u91cf\u5b50-\u7ecf\u5178\u7ed3\u5408\u6cd5\uff0c\u6700\u65e9\u7531Hwang\u6559\u6388\u63d0\u51fa\uff08\u5982\u56fe6\u6240\u793a\uff09\u3002<sup>17<\/sup>\u8fd9\u4e2a\u6a21\u578b\u5bf9\u7406\u89e3\u77f3\u58a8\u70ef\u7535\u6781\u7684\u7535\u5bb9\u884c\u4e3a\u6709\u7740\u5f88\u91cd\u5927\u7684\u610f\u4e49\u3002Ruoff\u6559\u6388\u4e8e2011\u5e74\u53d1\u8868\u5728<em>Energy Environ. Sci.<\/em>\u4e0a\u7684\u4e00\u7bc7\u8bba\u6587\u5bf9\u5355\u5c42\u77f3\u58a8\u70ef\u7684\u7535\u5bb9\u6709\u4e86\u975e\u5e38\u597d\u7684\u9610\u91ca\uff0c\u5e76\u4e14\u53d1\u73b0\u7406\u8bba\u8ba1\u7b97\u7ed9\u51fa\u7684\u77f3\u58a8\u70ef<em>C<\/em><sub>Q<\/sub>\u4e0e\u7535\u89e3\u8d28<em>C<\/em><sub>EDL<\/sub>\u76f8\u52a0\u5408\u5f97\u5230\u7684\u603b\u7535\u5bb9\uff0c\u51e0\u4e4e\u4e0e\u5b9e\u6d4b\u503c\u5b8c\u7f8e\u543b\u5408\u3002<sup>18<\/sup> \u6b64\u5916\uff0c<em>C<\/em><sub>Q<\/sub>\u7684\u5f15\u5165\u4e5f\u53ef\u4ee5\u5408\u7406\u5730\u89e3\u91ca\u6742\u539f\u5b50\uff08\u5982\u6c2e\uff09\u63ba\u6742\u7684\u77f3\u58a8\u70ef\u548c\u6709\u62d3\u6251\u7f3a\u9677\u7684\u77f3\u58a8\u70ef\u5177\u5907\u6bd4\u7eaf\u77f3\u58a8\u70ef\u66f4\u9ad8\u7684\u7535\u5bb9\uff08\u7f16\u8005\u6ce8\uff1a\u6742\u539f\u5b50\u63ba\u6742\u548c\u62d3\u6251\u7f3a\u9677\u7684\u5b58\u5728\u4f1a\u6539\u53d8\u77f3\u58a8\u70efDOS\u503c\uff09\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84185 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-5-1-1024x410.jpg\" alt=\"\" width=\"600\" height=\"240\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-5-1-1024x410.jpg 1024w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-5-1-300x120.jpg 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-5-1-768x307.jpg 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-5-1.jpg 1430w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>5<\/strong>. \u91cf\u5b50\u7535\u5bb9\u4e0eDOS\u7684\u7b80\u5355\u9610\u91ca\u3002\uff08a\uff09\u5f53DOS\u5f88\u5927\u65f6\uff0c\u7535\u6781\u4e0a\u7684\u7535\u5b50\u5f97\u5931\u5bf9\u8d39\u7c73\u80fd\u7ea7\u7684\u4f4d\u7f6e\uff08\u56fe\u4e2d\u7070\u8272\u533a\u57df\u548c\u767d\u8272\u533a\u57df\u4ea4\u754c\u5904\uff09\u5f71\u54cd\u5f88\u5c0f\uff08\u6df1\u7070\u8272\u533a\u57df\u4e3a\u5145\u7535\u524d\u7535\u6781\u6750\u6599\u80fd\u7ea7\u7ed3\u6784\uff0c\u6d45\u7070\u8272\u4e3a\u5145\u5165\u7535\u5b50\u540e\u7535\u6781\u6750\u6599\u6574\u4f53\u7cfb\u589e\u52a0\u7684\u80fd\u91cf\uff0cb\u540c\uff09\u3002\uff08b\uff09\u5f53DOS\u8f83\u5c0f\u65f6\uff0c\u7535\u5b50\u5f97\u5931\u4f1a\u5bfc\u81f4\u8d39\u7c73\u80fd\u7ea7\u4f4d\u7f6e\u53d1\u751f\u663e\u8457\u53d8\u5316\u3002\u56fe\u7247\u6765\u81ea\u4f5c\u8005\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-84187 \" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-6-1.jpg\" alt=\"\" width=\"272\" height=\"367\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-6-1.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/05\/2-6-1-222x300.jpg 222w\" sizes=\"(max-width: 272px) 100vw, 272px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>6<\/strong>. \uff08a\uff09\u91cf\u5b50-\u7ecf\u5178\u7ed3\u5408\u6cd5\u6a21\u578b\u7684\u793a\u610f\u56fe\uff0c\u7535\u6781\u4e3a\u77f3\u58a8\u70ef\uff0cEDL\u8868\u793a\u53cc\u7535\u5c42\u3002\uff08b\uff09\u91cf\u5b50-\u7ecf\u5178\u6a21\u578b\u7684\u7535\u52bf\u53d8\u5316\u8d21\u732e\u793a\u610f\u56fe\u3002<em>C<\/em><sub>E<\/sub>\u4e3a\u7535\u6781\u81ea\u8eab\u7684\u7535\u5bb9\uff0c\u5373\u91cf\u5b50\u7535\u5bb9\u3002\u56fe\u7247\u6765\u81ea\u53c2\u8003\u6587\u732e17\u3002<\/p>\n<p>\u9664\u4e86\u91cf\u5b50-\u7ecf\u5178\u7ed3\u5408\u6cd5\uff0c\u4e5f\u53ef\u4ee5\u76f4\u63a5\u901a\u8fc7\u7ed3\u5408\u91cf\u5b50\u529b\u5b66\u4e0e\u8fde\u7eed\u6eb6\u5242\u5316\u6a21\u578b\u6765\u6c42\u89e3\u7535\u6781\u7684\u603b\u7535\u5bb9\u3002\u8fd9\u91cc\u7684\u6eb6\u5242\u5316\u6a21\u578b\u5e76\u975e\u4e00\u822c\u7684\u8ba1\u7b97\u5316\u5b66\u4e2d\u4f7f\u7528\u7684\u6eb6\u5242\u5316\u6a21\u578b\uff08\u5982PCM\uff0cCOSMO\u7b49\uff09\uff0c\u800c\u662f\u6307\u4e00\u4e9b\u9002\u7528\u4e8e\u7535\u5316\u5b66\u6a21\u62df\u7684\u7279\u6b8a\u7684\u6eb6\u5242\u5316\u6a21\u578b\u3002\u91c7\u7528\u8fd9\u79cd\u6a21\u578b\u7684\u65b9\u6cd5\u88ab\u79f0\u4e3a\u91cf\u5b50\u529b\u5b66-\u6eb6\u5242\u5316\u6a21\u578b\u65b9\u6cd5\u3002\u5728\u8fd9\u91cc\u7b80\u5355\u4ecb\u7ecd\u4e24\u79cd\u6a21\u578b\uff1aESM\uff08Effective Screening Medium<sup>19<\/sup>\uff09\u548c\u7ebf\u6027 PCM\uff08Linear Polarizable Continuum Model<sup>20<\/sup>\uff09\u3002<\/p>\n<p>ESM\u7684\u6838\u5fc3\u505a\u6cd5\u662f\u5728\u7535\u6781\u4e0a\u9762\u7684\u771f\u7a7a\u5c42\u4e2d\u586b\u5165\u7535\u4ecb\u8d28\uff0c\u5e76\u4e14\u5f53\u7535\u6781\u4e0a\u6709\u51c0\u7535\u8377\u65f6\uff0c\u5728\u7535\u4ecb\u8d28\u4e2d\u7ed9\u51fa\u4e00\u5c42\u7b26\u53f7\u76f8\u53cd\u7684\u955c\u50cf\u7535\u8377\uff0c\u4ee5\u6b64\u6765\u6a21\u62df\u7535\u89e3\u8d28\u4e2d\u7684\u7d27\u5bc6\u5c42\u3002\u800c\u7ebf\u6027PCM\u5219\u662f\u5728\u4f20\u7edf\u7684PCM\u4e2d\uff0c\u52a0\u5165\u7ebf\u6027\u54cd\u5e94\u8fd1\u4f3c\uff08linear response approximation\uff09\u548c\u975e\u5747\u76f8\u6cca\u677e\u73bb\u5c14\u5179\u66fc\u65b9\u7a0b\uff08inhomogeneous Poisson-Boltzmann equation\uff09\u6765\u6a21\u62df\u7535\u89e3\u8d28\u5bf9\u7535\u6781\u4e0a\u7684\u5145\u653e\u7535\u884c\u4e3a\u7684\u54cd\u5e94\u3002\u5728\u8fd9\u4e24\u79cd\u6a21\u578b\u4e2d\u6c42\u89e3\u603b\u7535\u5bb9\u7684\u65b9\u6cd5\u662f\u4e00\u6837\u7684\uff1a\u901a\u8fc7\u8ba1\u7b97\u7535\u6781\u7684\u7535\u5316\u5b66\u52bf\u968f\u7535\u6781\u4e0a\u51c0\u7535\u8377\u7684\u53d8\u5316\uff0c\u5f97\u51fa\u5bf9\u5e94\u7684\u7535\u8377-\u7535\u538b\u5173\u7cfb\u4ee5\u53ca\u5fae\u5206\u7535\u5bb9\u3002\u800c\u4f53\u7cfb\u7684\u91cf\u5b50\u7535\u5bb9\uff0c\u5219\u53ef\u4ee5\u901a\u8fc7\u5c06\u8d39\u7c73\u80fd\u7ea7\u53d8\u5316\u4ece\u7535\u5316\u5b66\u52bf\u53d8\u5316\u4e2d\u5206\u79bb\u51fa\u6765\u800c\u5f97\u5230\u3002\uff08\u5173\u4e8e\u7406\u8bba\u7535\u5bb9\u7684\u8d21\u732e\u5206\u89e3\u4e0e\u5185\u90e8\u7269\u7406\u673a\u5236\uff0c\u7b14\u8005\u5c06\u4f1a\u5728\u540e\u9762\u90e8\u5206\u7684\u7cfb\u5217\u6587\u7ae0\u4e2d\u8be6\u7ec6\u9610\u8ff0\u3002\uff09<\/p>\n<p>\u91cf\u5b50-\u7ecf\u5178\u7ed3\u5408\u6cd5\u7684\u4f18\u70b9\u662f\u5728\u5f15\u5165\u91cf\u5b50\u7535\u5bb9\u540e\uff0c\u7cbe\u7ec6\u7684\u53cc\u7535\u5c42\u7ed3\u6784\u4ecd\u7136\u53ef\u4ee5\u88ab\u63cf\u8ff0\u51fa\u6765\uff0c\u56e0\u6b64\u8be5\u6cd5\u53ef\u5e94\u7528\u4e8e\u5404\u79cd\u7535\u89e3\u8d28\u4f53\u7cfb\uff08\u6c34\u6eb6\u6db2\u548c\u79bb\u5b50\u6db2\u4f53\u7686\u53ef\uff09\u4e0e\u89c4\u6574\u7684\u4e8c\u7ef4\u6750\u6599\u7535\u6781\u3002\u5176\u7f3a\u70b9\u662f\u56e0\u4e3a<em>C<\/em><sub>Q<\/sub>\u4e0e<em>C<\/em><sub>EDL<\/sub>\u5206\u522b\u7531\u91cf\u5b50\u529b\u5b66\u4e0e\u7ecf\u5178\u6a21\u62df\u6c42\u51fa\uff0c\u5ffd\u7565\u4e86\u7535\u6781\u4e0e\u7535\u89e3\u8d28\u5728\u5fae\u89c2\u5c42\u9762\u4e0a\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u7269\u7406\u4e0a\u4e0d\u81ea\u6d3d\u3002\u5176\u6b21\uff0c\u5f53\u7535\u6781\u6750\u6599\u6709\u4e00\u5b9a\u539a\u5ea6\u65f6\uff0c\u91cf\u5b50-\u7ecf\u5178\u65b9\u6cd5\u65e0\u6cd5\u7ed9\u51fa\u7535\u6781\u5185\u90e8\u7684\u9759\u7535\u52bf\u5206\u5e03\uff0c\u56e0\u6b64\u4e5f\u65e0\u6cd5\u8003\u8651\u7535\u6781\u81ea\u8eab\u5728\u53cc\u7535\u5c42\u7535\u573a\u4e0b\u7684\u6781\u5316\u4e0e\u4ecb\u7535\u5c4f\u853d\u7b49\u6548\u5e94\u3002\u91cf\u5b50\u529b\u5b66-\u6eb6\u5242\u5316\u6a21\u578b\u65b9\u6cd5\u65e0\u6cd5\u5f97\u51fa\u53cc\u7535\u5c42\u7cbe\u7ec6\u7ed3\u6784\uff0c\u4f46\u7535\u6781\u90e8\u5206\u83b7\u5f97\u7684\u4fe1\u606f\u5219\u975e\u5e38\u8be6\u7ec6\uff0c\u53ef\u6db5\u76d6\u9759\u7535\u52bf\u5206\u5e03\uff0c\u7535\u8377\u5206\u5e03\uff0c\u4ecb\u7535\u5c4f\u853d\u8d21\u732e\u7b49\u65b9\u9762\u3002\u56e0\u6b64\uff0c\u91cf\u5b50-\u7ecf\u5178\u65b9\u6cd5\u662f\u4ee5\u7535\u89e3\u8d28\u6548\u5e94\u4e3a\u4e3b\uff0c\u7535\u6781\u6548\u5e94\u4e3a\u8f85\uff0c\u4e3b\u8981\u5173\u6ce8\u4e24\u8005\u4e4b\u95f4\u7684\u7ade\u4e89\u4e0e\u652f\u914d\u5173\u7cfb\uff1b\u800c\u91cf\u5b50\u529b\u5b66-\u6eb6\u5242\u5316\u6a21\u578b\u5219\u662f\u4ee5\u7535\u6781\u6548\u5e94\u4e3a\u4e3b\uff0c\u7535\u89e3\u8d28\u6548\u5e94\u4e3a\u8f85\uff0c\u4e3b\u8981\u5173\u6ce8\u7535\u6781\u81ea\u8eab\u7684\u6027\u8d28\u3002<\/p>\n<p><span style=\"color: #008080\"><strong>\u3010\u6ce8\u91ca\u3011<\/strong><\/span><\/p>\n<p>1. \u5fb7\u62dc-\u4f11\u514b\u5c14\u8fd1\u4f3c\u9488\u5bf9\u7535\u89e3\u8d28\u6eb6\u6db2\u505a\u51fa\u4e86\u4e0b\u5217\u51e0\u4e2a\u8fd1\u4f3c\uff1a1\uff09\u5bf9\u4e8e\u5f3a\u7535\u89e3\u8d28\uff0c\u5176\u5728\u6eb6\u5242\u4e2d\u5b8c\u5168\u89e3\u79bb\u4e3a\u9634\u9633\u79bb\u5b50\uff1b2\uff09\u79bb\u5b50\u4e3a\u5e26\u7535\u521a\u4f53\uff1b3\uff09\u9634\u9633\u79bb\u5b50\u95f4\u4f5c\u7528\u529b\u53ea\u5b58\u5728\u9759\u7535\u5e93\u4ed1\u529b\uff1b4\uff09\u9634\u9633\u79bb\u5b50\u95f4\u5438\u5f15\u80fd\u5c0f\u4e8e\u81ea\u8eab\u8fd0\u52a8\u52a8\u80fd\uff1b5\uff09\u6eb6\u5242\u4e3a\u8fde\u7eed\u4ecb\u8d28\uff0c\u51b3\u5b9a\u4ecb\u7535\u5e38\u6570\u3002<\/p>\n<p>2. \u79bb\u5b50\u6db2\u4f53\u7684\u201c\u6d53\u5ea6\u201d\u5728\u6a21\u62df\u8ba1\u7b97\u4e2d\u662f\u6307\u201c\u7a7a\u95f4\u5bc6\u5ea6\u201d\uff0c\u4e0d\u662f\u5e38\u89c4\u6eb6\u6db2\u6d53\u5ea6\u7684\u6982\u5ff5\u3002<\/p>\n<p>3. \u6839\u636e\u56fd\u9645\u7eaf\u7cb9\u4e0e\u5e94\u7528\u5316\u5b66\u8054\u5408\u4f1a\uff08IUPAC\uff09\u7684\u547d\u540d\u539f\u5219\uff0c\u4ecb\u5b54\u6307\u5b54\u5f84\u4e3a2-50 nm\u7684\u5b54\u9699\uff1b\u5fae\u5b54\u6307\u5b54\u5f84\u5c0f\u4e8e2 nm\u7684\u5b54\u9699\u3002<\/p>\n<p><span style=\"color: #008080\"><strong>\u3010\u53c2\u8003\u6587\u732e\u3011<\/strong><\/span><\/p>\n<p>(1)\u00a0\u00a0 Kornyshev, A. A. Double-Layer in Ionic Liquids: Paradigm Change? <em>J. Phys. Chem. B <\/em><strong>2007<\/strong>, 111, 5545-5557<\/p>\n<p>(2)\u00a0\u00a0 Bernard, M. O.; Plapp, M.; Gouyet, J. F. Mean-field kinetic lattice gas model of electrochemical cells. <em>Phys Rev E <\/em><strong>2003<\/strong>, 68,<\/p>\n<p>(3)\u00a0\u00a0 Wu, J. Z.; Li, Z. D. Density-functional theory for complex fluids. <em>Annu. Rev. Phys. Chem. <\/em><strong>2007<\/strong>, 58, 85-112<\/p>\n<p>(4)\u00a0\u00a0 Jiang, D. E.; Meng, D.; Wu, J. Z. Density functional theory for differential capacitance of planar electric double layers in ionic liquids. <em>Chem Phys Lett <\/em><strong>2011<\/strong>, 504, 153-158<\/p>\n<p>(5)\u00a0\u00a0 Henderson, D.; Jiang, D. E.; Jin, Z. H.; Wu, J. Z. Application of Density Functional Theory To Study the Double Layer of an Electrolyte with an Explicit Dimer Model for the Solvent. <em>J. Phys. Chem. B <\/em><strong>2012<\/strong>, 116, 11356-11361<\/p>\n<p>(6)\u00a0\u00a0 Jiang, D. E.; Jin, Z. H.; Henderson, D.; Wu, J. Z. Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor. <em>J. Phys. Chem. Lett. <\/em><strong>2012<\/strong>, 3, 1727-1731<\/p>\n<p>(7)\u00a0\u00a0 Jiang, D. E.; Wu, J. Z. Microscopic Insights into the Electrochemical Behavior of Nonaqueous Electrolytes in Electric Double-Layer Capacitors. <em>J. Phys. Chem. Lett. <\/em><strong>2013<\/strong>, 4, 1260-1267<\/p>\n<p>(8)\u00a0\u00a0 Jiang, D. E.; Wu, J. Z. Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode. <em>Nanoscale <\/em><strong>2014<\/strong>, 6, 5545-5550<\/p>\n<p>(9)\u00a0\u00a0 Vatamanu, J.; Bedrov, D. Capacitive Energy Storage: Current and Future Challenges. <em>J. Phys. Chem. Lett. <\/em><strong>2015<\/strong>, 6, 3594-3609<\/p>\n<p>(10) Kiyohara, K.; Asaka, K. Monte Carlo simulation of electrolytes in the constant voltage ensemble. <em>J. Chem. Phys. <\/em><strong>2007<\/strong>, 126, 214704<\/p>\n<p>(11) Kiyohara, K.; Asaka, K. Monte Carlo simulation of porous electrodes in the constant voltage ensemble. <em>J. Phys. Chem. C <\/em><strong>2007<\/strong>, 111, 15903-15909<\/p>\n<p>(12) Merlet, C.; Pean, C.; Rotenberg, B.; Madden, P. A.; Simon, P.; Salanne, M. Simulating supercapacitors: can we model electrodes as constant charge surfaces? <em>J Phys. Chem. Lett. <\/em><strong>2013<\/strong>, 4, 264-268<\/p>\n<p>(13) He, Y. D.; Huang, J. S.; Sumpter, B. G.; Kornyshev, A. A.; Qiao, R. Dynamic Charge Storage in Ionic Liquids-Filled Nanopores: Insight from a Computational Cyclic Voltammetry Study. <em>J. Phys. Chem. Lett. <\/em><strong>2015<\/strong>, 6, 22-30<\/p>\n<p>(14) Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z. Time-dependent density functional theory for ion diffusion in electrochemical systems. <em>J. Phys.: Condens. Matter <\/em><strong>2014<\/strong>, 26, 284102<\/p>\n<p>(15) Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z. Kinetic Charging Inversion in Ionic Liquid Electric Double Layers. <em>J. Phys. Chem. Lett. <\/em><strong>2014<\/strong>, 5, 2195-2200<\/p>\n<p>(16) Lian, C.; Gallegos, A.; Liu, H. L.; Wu, J. Z. Non-Scaling Behavior of Electroosmotic Flow in Voltage-Gated Nanopores. <em>Phys. Chem. Chem. Phys. <\/em><strong>2017<\/strong>, 19, 450-457<\/p>\n<p>(17) Paek, E.; Pak, A. J.; Hwang, G. S. A Computational Study of the Interfacial Structure and Capacitance of Graphene in [BMIM][PF6] Ionic Liquid. <em>J. Electrochem. Soc. <\/em><strong>2013<\/strong>, 160, A1-A10<\/p>\n<p>(18) Stoller, M. D.; Magnuson, C. W.; Zhu, Y. W.; Murali, S.; Suk, J. W.; Piner, R.; Ruoff, R. S. Interfacial capacitance of single layer graphene. <em>Energ Environ. Sci. <\/em><strong>2011<\/strong>, 4, 4685-4689<\/p>\n<p>(19) Otani, M.; Sugino, O. First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach. <em>Phys. Rev. B <\/em><strong>2006<\/strong>, 73, 115407<\/p>\n<p>(20) Letchworth-Weaver, K.; Arias, T. A. Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge. <em>Phys. Rev. B <\/em><strong>2012<\/strong>, 86, 075140<\/p>\n<p>\u672c\u7cfb\u5217\u6587\u7ae0\u7531\u6750\u6599\u725b\u8d44\u8baf\u7f51\u7f16\u8f91\u5218\u7530\u5b87\u9080\u7a3f\u5e76\u4fee\u6539\u6821\u5bf9\u540e\u53d1\u8868\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5b66\u672f\u5e72\u8d27\u7cfb\u5217 | \u8d85\u7ea7\u7535\u5bb9\u5668\u7684\u7406\u8bba\u8ba1\u7b97\u7814\u7a76 \u7b2c\u4e00\u90e8\u5206\u00a0\u00a0 \u53cc\u7535\u5c42\u7ed3\u6784\u6a21\u62df\u65b9\u6cd5 \u6e5b\u8bda\uff08\u7f8e\u56fd\u52a0\u5dde\u5927\u5b66\u6cb3\u6ee8\u5206\u6821\uff09 \u3010\u672c\u90e8\u5206\u5185\u5bb9\u7b80\u4ecb\u3011 \u672c\u7cfb\u5217\u6587\u7ae0\u4e4b\u603b\u8ff0\u5df2\u7ecf\u63d0\u5230\uff0c\u53cc\u7535\u5c42&#8230;<\/p>\n","protected":false},"author":2791,"featured_media":84180,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[4],"tags":[],"class_list":["post-84150","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-ganhuo"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/84150"}],"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\/2791"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=84150"}],"version-history":[{"count":10,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/84150\/revisions"}],"predecessor-version":[{"id":84209,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/84150\/revisions\/84209"}],"wp:featuredmedia":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/media\/84180"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=84150"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=84150"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=84150"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}