{"id":35843,"date":"2016-08-23T14:00:19","date_gmt":"2016-08-23T06:00:19","guid":{"rendered":"\/\/m.iemloyee.com\/?p=35843"},"modified":"2016-08-24T10:53:43","modified_gmt":"2016-08-24T02:53:43","slug":"p-natl-acad-sci-pans%ef%bc%9a%e9%87%8f%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%e6%a8%a1%e6%8b%9f%e7%94%b2%e9%86%87%e7%94%b5%e5%8c%96%e5%ad%a6%e6%b0%a7%e5%8c%96%e5%8f%8d%e5%ba%94%e6%9c%ba%e7%90%86","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=35843","title":{"rendered":"P. Natl. Acad. Sci.(PNAS)\uff1a\u91cf\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7532\u9187\u7535\u5316\u5b66\u6c27\u5316\u53cd\u5e94\u673a\u7406"},"content":{"rendered":"
\u71c3\u6599\u7535\u6c60\u5728\u4e00\u822c\u6d88\u8d39\u8005\u5fc3\u4e2d\u7684\u5f62\u8c61\uff0c\u53ef\u4ee5\u8be0\u91ca\u4e3a\u201c\u53ea\u95fb\u5176\u58f0\u4e0d\u89c1\u5176\u4eba\u201d\u2014\u2014\u5b83\u4e0d\u50cf\u9502\u7535\u6c60\u5df2\u878d\u5165\u6211\u4eec\u7684\u751f\u6d3b\u4e2d\u3002\u65e9\u57281838\u5e74\uff0c\u5fb7\u56fd\u5316\u5b66\u5bb6\u514b\u91cc\u65af\u63d0\u5b89\u2022\u5f17\u91cc\u5fb7\u91cc\u5e0c\u2022\u5c1a\u73ed\u63d0\u51fa\u71c3\u6599\u7535\u6c60\u7684\u6982\u5ff5\uff0c\u7f8e\u56fd\u56fd\u5bb6\u822a\u7a7a\u822a\u5929\u5c40\u968f\u5373\u5c06\u5b83\u4f7f\u7528\u5728\u536b\u661f\u3001\u592a\u7a7a\u8239\u7b49\u5c16\u7aef\u79d1\u6280\u4e0a\u3002\u7531\u4e8e\u73b0\u6709\u7684\u51e0\u79cd\u71c3\u6599\u90fd\u6709\u5176\u672c\u8eab\u7684\u7f3a\u70b9\uff0c\u71c3\u6599\u7535\u6c60\u8fd8\u5f88\u96be\u8d70\u5165\u5e73\u5e38\u751f\u6d3b\u4e2d\u3002<\/p>\n
\u7532\u9187\u71c3\u6599\u7535\u6c60\u4f5c\u4e3a\u8d28\u5b50\u4ea4\u6362\u819c\u71c3\u6599\u7535\u6c60\u7684\u4e00\u79cd\uff0c\u4f7f\u7528\u7532\u9187\uff08\u5206\u5b50\u5f0f\uff1aCH3OH\uff09\u4f5c\u4e3a\u53d1\u7535\u7684\u71c3\u6599\u3002\u7532\u9187\u71c3\u6599\u7535\u6c60\u4e3b\u8981\u7684\u4f18\u70b9\u5728\u4e8e\uff0c\u7532\u9187\u50a8\u8fd0\u65b9\u4fbf\u3001\u4ea7\u91cf\u5de8\u5927\u3001\u9ad8\u80fd\u91cf\u5bc6\u5ea6\uff0c\u6b64\u5916\u5728\u5927\u6c14\u538b\u4e0b\u5176\u80fd\u5728\u4ece-97.0\u2103\u81f364.7\u2103\u6e29\u5ea6\u8303\u56f4\u90fd\u4fdd\u6301\u6db2\u6001\uff0c\u5e76\u4e14\u4e0d\u9700\u8981\u5982\u95f4\u63a5\u5f0f\u71c3\u6599\u7535\u6c60\u9700\u8981\u590d\u6742\u7684\u6c7d\u5316\u4ea7\u751f\u6c22\u6c14\u7684\u8fc7\u7a0b\uff1b\u4f46\u5176\u5b58\u5728\u53d1\u7535\u6548\u7387\u4e0d\u9ad8\u3001\u4f53\u79ef\u5927\u548c\u8d28\u91cf\u91cd\uff0c\u4ece\u800c\u9650\u5236\u4e86\u7532\u9187\u71c3\u6599\u7535\u6c60\u5728\u751f\u6d3b\u4e2d\u7684\u5e7f\u6cdb\u5e94\u7528\u3002<\/p>\n
\u6700\u8fd1\uff0c\u5a01\u65af\u5eb7\u661f\u5927\u5b66\u9ea6\u8fea\u900a\u5206\u6821\u5316\u5b66\u4e0e\u751f\u7269\u5de5\u7a0b\u7cfb\u7684\u79d1\u5b66\u5bb6Mavrikakis\u4e0e\u65e5\u672c\u5927\u962a\u5927\u5b66\u7684\u79d1\u5b66\u5bb6\u68ee\u5ddd\u826f\u5fe0\u5171\u540c\u5408\u4f5c\u5728PNAS\u4e0a\u501f\u52a9\u91cf\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u8be6\u7ec6\u9610\u8ff0\u4e86\u94c2\u50ac\u5316\u5c42\u4e0a\u7532\u9187\u7535\u5316\u5b66\u6c27\u5316\u53cd\u5e94\u7684\u52a8\u529b\u5b66\u673a\u7406\u3002\u8be5\u9879\u7814\u7a76\u4e3b\u8981\u96c6\u4e2d\u5728\u6c34\u6eb6\u5242 \u548c\u7535\u6781\u7535\u4f4d\u5bf9\u4e8e\u71c3\u6599\u7535\u6c60\u7684\u53cd\u5e94\u7b2c\u4e00\u6b65\uff08\u8d28\u5b50\u4ea4\u6362\uff09\u7684\u5f71\u54cd\u3002\u7814\u7a76\u7ed3\u679c\u53d1\u73b0\u6c34\u6eb6\u5242\u53ef\u4ee5\u51cf\u5f31\u7532\u6c27\u57fa\uff08CH3O\uff09\u5728\u4e0d\u5e26\u7535\u7684\u94c2\u50ac\u5316\u5c42\u4e0a\u7684\u5438\u9644\uff0c\u800c\u5bf9\u7532\u9187\uff08CH3OH\uff09\u548c\u7f9f\u7532\u57fa\uff08CH2OH\uff09\u51e0\u4e4e\u6ca1\u6709\u4ec0\u4e48\u5f71\u54cd\u3002\u5bf9\u4e8e\u7532\u9187\u7684C-H\u952e\u548cO-H\u952e\u7684\u65ad\u952e\u5f71\u54cd\uff0c\u76f8\u5bf9\u6c7d\u76f8\u4e0b\uff0c\u6c34\u6eb6\u5242\u53cd\u800c\u53ef\u4ee5\u52a0\u901f\u952e\u7684\u65ad\u88c2\u3002\u6709\u8da3\u7684\u662f\uff0c\u5f53\u886c\u5e95\u5904\u4e8e\u8d1f\u504f\u538b\u548c\u65e0\u504f\u538b\u65f6\uff0cC-H\u952e\u6bd4O-H\u952e\u66f4\u5bb9\u6613\u65ad\u88c2\uff0c\u800c\u5904\u4e8e\u6b63\u504f\u538b\u65f6\uff0cO-H\u952e\u6bd4C-H\u952e\u7a0d\u5fae\u5bb9\u6613\u65ad\u88c2\u3002<\/p>\n
\u56fe1 \u7f9f\u7532\u57fa\u7684\u80fd\u91cf\u6536\u655b\u6027\u6d4b\u8bd5<\/p>\n \u56fe2 \u7532\u9187\uff08CH3OH\uff09\u3001\u7f9f\u7532\u57fa\uff08CH2OH\uff09\u548c\u7532\u6c27\u57fa\uff08CH3O\uff09\u5728\u94c2\uff08111\uff09\u6676\u9762\u4e0a\u7684\u7ed3\u5408\u80fd<\/p>\n \u56fe3 \u6c7d\u76f8\uff08A\uff09\u548c\u6c34\u6eb6\u6db2\u73af\u5883\uff08B\uff09\u4e0b\u7684\u7532\u9187\uff08CH3OH\uff09\u3001\u7f9f\u7532\u57fa\uff08CH2OH\uff09\u548c\u7532\u6c27\u57fa\uff08CH3O\uff09\u5728\u94c2\uff08111\uff09\u6676\u9762\u4e0a\u7684\u5438\u9644\u51e0\u4f55\u7ed3\u6784<\/p>\n \u56fe4 \u7532\u9187\u7684C-H\u952e\u65ad\u88c2\u5f62\u6210\u7f9f\u7532\u57fa\uff08CH2OH\uff09\u7684\u52a8\u529b\u5b66\u8f68\u8ff9\uff08A\uff09\u6c34\u6eb6\u5242\u4e0b-0.4 V\uff0c\uff08B\uff09\u6c34\u6eb6\u5242\u4e0b\u65e0\u504f\u538b\uff0c\uff08C\uff09\u6c34\u6eb6\u5242\u4e0b0.4 V\uff0c\uff08D\uff09\u6c7d\u76f8\u4e0b\u65e0\u504f\u538b\u3002\uff08E\uff09\u5e73\u5747\u7ea6\u675f\u529b<\/p>\n \u56fe5 \u7532\u9187\u7684O-H\u952e\u65ad\u88c2\u5f62\u6210\u7532\u6c27\u57fa\uff08CH3O\uff09\u7684\u52a8\u529b\u5b66\u8f68\u8ff9\uff08A\uff09\u6c34\u6eb6\u5242\u4e0b-0.4 V\uff0c\uff08B\uff09\u6c34\u6eb6\u5242\u4e0b\u65e0\u504f\u538b\uff0c\uff08C\uff09\u6c34\u6eb6\u5242\u4e0b0.4 V\uff0c\uff08D\uff09\u6c7d\u76f8\u4e0b\u65e0\u504f\u538b\u3002\uff08E\uff09\u5e73\u5747\u7ea6\u675f\u529b<\/p>\n \u56fe6 H\u2013CH2OH\u4e2d\u7684C-H\u952e\u9650\u5236\u6027\u91cf\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u5feb\u7167\u56fe<\/p>\n \u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n \u4f5c\u8005\u5de7\u5999\u5730\u901a\u8fc7\u91cf\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u4e2d\u9650\u5236C-H\u952e\uff08\u56fe6\uff09\u548cO-H\u952e\uff08\u56fe7\uff09\u7684\u65b9\u6cd5\uff0c\u7cbe\u7ec6\u5730\u89e3\u91ca\u4e86\u952e\u65ad\u88c2\u8fc7\u7a0b\u4e2d\u6c34\u6eb6\u5242\u548c\u6b63\u8d1f\u7535\u6781\u7684\u5f71\u54cd\u3002\u4f5c\u8005\u53d1\u73b0\uff0c\u5728\u6c34\u6eb6\u5242\u73af\u5883\u4e0b\u7532\u9187\u7535\u5316\u5b66\u6c27\u5316\u4e3a\u7532\u6c27\u57fa\u662f\u5438\u70ed\u8fc7\u7a0b\uff0c\u800c\u6c27\u5316\u4e3a\u7f9f\u7532\u57fa\u5374\u662f\u7b49\u80fd\u8fc7\u7a0b\u3002\u8fdb\u4e00\u6b65\uff0c\u76f8\u6bd4\u4e8eO-H\u952e\u7684\u65ad\u88c2\uff0c\u4f5c\u8005\u53d1\u73b0\u6c34\u6eb6\u5242\u53ef\u4ee5\u66f4\u591a\u5730\u964d\u4f4e C-H\u952e\u7684\u65ad\u952e\u80fd\u5792\uff0c\u8fd9\u4e3b\u8981\u662f\u56e0\u4e3aO-H\u952e\u4e0e\u5468\u56f4\u6c34\u5206\u5b50\u53ef\u4ee5\u5f62\u6210\u4e00\u5b9a\u7684\u6c22\u952e\u3002<\/p>\n \u71c3\u6599\u7535\u6c60\u7684\u539f\u7406\u5176\u5b9e\u5f88\u7b80\u5355\uff0c\u7136\u800c\u5176\u5468\u56f4\u73af\u5883\u5bf9\u5176\u7535\u5316\u5b66\u6c27\u5316\u53cd\u5e94\u7684\u5f71\u54cd\u673a\u7406\u4e00\u76f4\u662f\u672a\u77e5\uff0c\u5c24\u5176\u662f\u6c34\u6eb6\u6db2\u548c\u7535\u6781\u3002\u4f5c\u8005\u53ea\u7814\u7a76\u6c34\u6eb6\u5242\u5bf9\u71c3\u6599\u7535\u6c60\u4e2d\u7684\u7b2c\u4e00\u6b65\uff08\u8d28\u5b50\u4ea4\u6362\uff09\u7684\u5f71\u54cd\uff0c\u5ffd\u7565\u4e86\u672c\u8eab\u5468\u56f4\u6709\u7532\u9187\u6eb6\u5242\u5bf9\u8d28\u5b50\u4ea4\u6362\uff0c\u8fd9\u65b9\u9762\u4ecd\u7136\u6709\u5f85\u6316\u6398\u3002\u6b64\u5916\uff0c\u7531\u4e8e\u8fd9\u53ea\u662f\u71c3\u6599\u7535\u6c60\u7684\u7b2c\u4e00\u6b65\uff0c\u5e76\u6ca1\u6709\u8003\u8651\u5230\u71c3\u6599\u7535\u6c60\u7684\u6c27\u5316\u8fd8\u539f\u53cd\u5e94\u3002<\/p>\n \u6587\u732e\u94fe\u63a5\uff1a<\/strong>Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces<\/a>\u00a0(P. Natl. Acad. Sci., 2016, DOI:\u00a010.1073\/pnas.1604590113)<\/p>\n \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\u70b9\u6211\u52a0\u5165\u7f16\u8f91\u90e8<\/strong><\/a>\u3002<\/p>\n
<\/a><\/p>\n
<\/p>\n
<\/a><\/p>\n
<\/p>\n
<\/p>\n
<\/p>\n
\n\u56fe7 CH3O-H\u4e2d\u7684O-H\u952e\u9650\u5236\u6027\u91cf\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u5feb\u7167\u56fe<\/p>\n
\n\u56fe8 \u6c34\u5206\u5b50\u7684Z\u65b9\u5411\u8d28\u91cf\u4e2d\u5fc3<\/p>\n