{"id":237699,"date":"2022-05-29T06:18:50","date_gmt":"2022-05-28T22:18:50","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=237699"},"modified":"2022-05-27T18:46:17","modified_gmt":"2022-05-27T10:46:17","slug":"%e6%b8%85%e5%8d%8e%e5%a4%a7%e5%ad%a6%e5%bc%a0%e5%bc%bachem-rev-%ef%bc%9a%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%e6%a8%a1%e6%8b%9f%e5%9c%a8%e5%8f%af%e5%85%85%e7%94%b5%e7%94%b5%e6%b1%a0%e4%b8%ad","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=237699","title":{"rendered":"\u6e05\u534e\u5927\u5b66\u5f20\u5f3aChem. Rev.\uff1a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5728\u53ef\u5145\u7535\u7535\u6c60\u4e2d\u7684\u5e94\u7528"},"content":{"rendered":"

\u4e00\u3001\u3010\u5bfc\u8bfb\u3011<\/strong><\/p>\n

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1\uff09\u529b\u573a\u548c\u539f\u5b50\u7535\u8377\u6a21\u578b\u7684\u53d1\u5c55\u3002\u867d\u7136CMD\u5728\u6a21\u62df\u6548\u7387\u65b9\u9762\u4f18\u4e8eAIMD\uff0c\u4f46CMD\u6a21\u62df\u7ed3\u679c\u9ad8\u5ea6\u4f9d\u8d56\u4e8e\u6240\u91c7\u7528\u7684\u529b\u573a\u3002\u5c3d\u7ba1\u5df2\u7ecf\u63d0\u51fa\u4e86\u5404\u79cd\u529b\u573a\u6a21\u578b\u5e76\u5728\u7535\u89e3\u6db2\u7814\u7a76\u4e2d\u5f97\u5230\u4e86\u5e7f\u6cdb\u5e94\u7528\uff0c\u4f46\u76ee\u524d\u4ecd\u975e\u5e38\u7f3a\u4e4f\u9002\u7528\u4e8e\u6240\u6709\u7535\u89e3\u6db2\u4f53\u7cfb\u7684\u901a\u7528\u3001\u9ad8\u7cbe\u5ea6\u529b\u573a\uff0c\u8fd9\u963b\u788d\u4e86\u4e0d\u540c\u6a21\u62df\u7ed3\u679c\u4e4b\u95f4\u7684\u6bd4\u8f83\uff1b<\/p>\n

2\uff09\u7cbe\u5ea6\u2013\u6548\u7387\u7684\u6743\u8861\u548cMD\u6a21\u62df\u7684\u52a0\u901f\u3002\u5c06\u6781\u5316\u6548\u5e94\u548c\u5176\u957f\u7a0b\u529b\uff08\u4f8b\u5982\u8303\u5fb7\u534e\u76f8\u4e92\u4f5c\u7528\uff09\u7ed3\u5408\u5230CMD\u4e2d\u53ef\u4ee5\u63d0\u9ad8\u6a21\u62df\u7cbe\u5ea6\uff0c\u4f46\u901a\u5e38\u4ee5\u4f7f\u529b\u573a\u590d\u6742\u5316\u548c\u589e\u52a0\u8ba1\u7b97\u6210\u672c\u4e3a\u4ee3\u4ef7\u3002\u540c\u6837\uff0c\u5728\u5e94\u7528\u8ba1\u7b97\u6210\u672c\u9ad8\u6602\u7684AIMD\u8fdb\u884c\u5927\u5c3a\u5ea6\u548c\u957f\u65f6\u95f4\u6a21\u62df\u4e5f\u5b58\u5728\u56f0\u96be\uff0c\u800c\u5927\u5c3a\u5ea6\u548c\u957f\u65f6\u95f4\u6a21\u62df\u662f\u6a21\u62df\u7a00\u7535\u89e3\u6db2\u548cHCE\/LHCE\u6240\u5fc5\u9700\u7684\uff1b<\/p>\n

3\uff09\u4f53\u76f8\/\u754c\u9762\u7ed3\u6784\u548c\u754c\u9762\u53cd\u5e94\u7684\u5efa\u6a21\u3002\u754c\u9762\u7ed3\u6784\u548c\u53cd\u5e94\u4e0eSEI\u548cCEI\u7684\u5f62\u6210\u3001\u79bb\u5b50\u7684\uff08\u53bb\uff09\u6eb6\u5242\u5316\u4ee5\u53ca\u5de5\u4f5c\u79bb\u5b50\u7684\u5d4c\u5165\u3001\u6c89\u79ef\u6216\u8f6c\u5316\u76f4\u63a5\u76f8\u5173\uff0c\u5b83\u4eec\u5171\u540c\u51b3\u5b9a\u4e86\u53ef\u5145\u7535\u7535\u6c60\u7684\u6027\u80fd\u548c\u5bff\u547d\u3002\u7136\u800c\uff0c\u4e0e\u4f53\u76f8\u7535\u89e3\u6db2\u6a21\u62df\u76f8\u6bd4\uff0c\u7535\u6781\u2013\u7535\u89e3\u6db2\u754c\u9762\u5904\u7684\u7535\u89e3\u6db2\u6a21\u62df\u7814\u7a76\u76f8\u5bf9\u6709\u9650\uff0c\u5b9e\u9a8c\u548c\u6a21\u62df\u65b9\u6cd5\u5728\u5904\u7406\u8fd9\u4e9b\u754c\u9762\u95ee\u9898\u65f6\u90fd\u9762\u4e34\u7740\u5de8\u5927\u7684\u6311\u6218\uff1b<\/p>\n

4\uff09\u4e0e\u65b0\u5174\u7684ML\u6280\u672f\u7684\u7ed3\u5408\u3002\u65b0\u5174\u7684ML\u6280\u672f\u5728\u4fc3\u8fdbMD\u6a21\u62df\u5e94\u7528\u4e8e\u7535\u6c60\u7535\u89e3\u6db2\u7814\u7a76\u4e2d\u5177\u6709\u5de8\u5927\u6f5c\u529b\u3002\u4e00\u65b9\u9762\uff0cMLMD\u6709\u6f5c\u529b\u517c\u987eCMD\u7684\u8ba1\u7b97\u6548\u7387\u548cAIMD\u7684\u51c6\u786e\u6027\uff0c\u540c\u65f6MLMD\u53ef\u4ee5\u4ece\u6839\u672c\u4e0a\u89e3\u51b3CMD\u4e2d\u7684\u7535\u8377\u5206\u914d\u95ee\u9898\uff1b<\/p>\n

5\uff09MD\u8f85\u52a9\u7535\u6c60\u5236\u9020\u3001\u7ba1\u7406\u548c\u76d1\u63a7\u3002MD\u6a21\u62df\u662f\u7535\u6c60\u6750\u6599\u7406\u6027\u8bbe\u8ba1\u548c\u7814\u7a76\u7535\u6c60\u5de5\u4f5c\u673a\u7406\u7684\u591a\u5c3a\u5ea6\u6a21\u62df\u65b9\u6cd5\u4e2d\u4e0d\u53ef\u6216\u7f3a\u7684\u4e00\u90e8\u5206\u3002\u7ed3\u5408\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0cMD\u6a21\u62df\u53ef\u4ee5\u6784\u5efa\u7535\u89e3\u6db2\u6570\u636e\u96c6\uff0c\u5305\u62ec\u5206\u5b50\u6eb6\u5242\u3001\u76d0\u3001\u6dfb\u52a0\u5242\u548c\u5b9e\u7528\u7684\u7535\u89e3\u6db2\u914d\u65b9\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aApplying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries<\/a> (Chem. Rev.<\/em> 2021<\/strong>, DOI: 10.1021\/acs.chemrev.1c00904)<\/p>\n

\u672c\u6587\u7531\u8d5b\u6069\u65af\u4f9b\u7a3f\u3002<\/p>\n

 <\/p>\n

    \n
  1. \u56e2\u961f\u4ecb\u7ecd<\/strong><\/li>\n<\/ol>\n

    \u6e05\u534e\u5927\u5b66\u5316\u5de5\u7cfb\u5f20\u5f3a\u6559\u6388\u56e2\u961f\u957f\u671f\u81f4\u529b\u4e8e\u80fd\u6e90\u6750\u6599\u5316\u5b66\/\u5316\u5de5\u9886\u57df\u7814\u7a76\u3002\u9ad8\u6548\u7684\u80fd\u6e90\u5b58\u50a8\u5668\u4ef6\u662f\u53ef\u518d\u751f\u80fd\u6e90\u5229\u7528\u3001\u65b0\u80fd\u6e90\u6c7d\u8f66\u3001\u80fd\u6e90\u5de5\u4e1a\u3001\u6d88\u8d39\u7535\u5b50\u7b49\u4ea7\u4e1a\u7684\u5173\u952e\u652f\u6491\uff0c\u662f\u5b9e\u73b0\u201c\u78b3\u4e2d\u548c\u201d\u76ee\u6807\u7684\u91cd\u8981\u57fa\u7840\u6280\u672f\u3002\u5bfb\u627e\u65b0\u578b\u9ad8\u80fd\u91cf\u5bc6\u5ea6\u7684\u7535\u6781\u6750\u6599\u548c\u80fd\u6e90\u5316\u5b66\u539f\u7406\uff0c\u83b7\u5f97\u9ad8\u6bd4\u80fd\u50a8\u80fd\u7cfb\u7edf\u662f\u5f53\u4eca\u80fd\u6e90\u5b58\u50a8\u548c\u5229\u7528\u7684\u5173\u952e\u3002\u8be5\u7814\u7a76\u56e2\u961f\u6df1\u5165\u63a2\u7d22\u9502\u786b\u7535\u6c60\u3001\u9502\u91d1\u5c5e\u7535\u6c60\u7b49\u4f9d\u9760\u591a\u7535\u5b50\u5316\u5b66\u8f93\u51fa\u80fd\u91cf\u7684\u5316\u5b66\u7535\u6e90\u7684\u539f\u7406\uff0c\u53d1\u5c55\u4e86\u9502\u952e\u548c\u7535\u89e3\u6db2\u6eb6\u5242\u5316\u7406\u8bba\uff0c\u5e76\u6839\u636e\u9ad8\u80fd\u7535\u6c60\u9700\u6c42\uff0c\u7814\u5236\u51fa\u56fa\u6001\u7535\u89e3\u8d28\u754c\u9762\u819c\u4fdd\u62a4\u7684\u9502\u91d1\u5c5e\u8d1f\u6781\u53ca\u78b3\u786b\u590d\u5408\u6b63\u6781\u7b49\u591a\u79cd\u9ad8\u6027\u80fd\u80fd\u6e90\u6750\u6599\uff0c\u6784\u7b51\u4e86\u9502\u91d1\u5c5e\u3001\u9502\u786b\u7535\u6c60\u8f6f\u5305\u7535\u6c60\u5668\u4ef6\uff0c\u76f8\u5173\u7814\u7a76\u5de5\u4f5c\u5148\u540e\u53d1\u8868\u5728Adv. Mater., J. Am. Chem. Soc., Angew. Chem., J. Energy Chem.\u7b49\u77e5\u540d\u671f\u520a\u4e0a\u3002\u8be5\u7814\u7a76\u56e2\u961f\u5728\u9502\u786b\u7535\u6c60\u3001\u9502\u91d1\u5c5e\u7535\u6c60\u3001\u56fa\u6001\u7535\u6c60\u7b49\u9886\u57df\u4e5f\u7533\u8bf7\u4e86\u4e00\u7cfb\u5217\u4e2d\u56fd\u53d1\u660e\u4e13\u5229\u548cPCT\u4e13\u5229\u3002<\/p>\n

    \u56e2\u961f\u8d1f\u8d23\u4eba\u5f20\u5f3a\u6559\u6388\uff0c\u6e05\u534e\u5927\u5b66\u957f\u8058\u6559\u6388\uff0c\u4e3b\u6301\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u6770\u51fa\u9752\u5e74\u57fa\u91d1\uff0c\u62c5\u4efb\u56fd\u5bb6\u91cd\u70b9\u7814\u53d1\u8ba1\u5212\u201c\u65b0\u80fd\u6e90\u6c7d\u8f66\u201d\u91cd\u70b9\u4e13\u9879\u9879\u76ee\u9996\u5e2d\u79d1\u5b66\u5bb6\uff0c\u66fe\u83b7\u6559\u80b2\u90e8\u9752\u5e74\u79d1\u5b66\u5956\u3001\u5317\u4eac\u9752\u5e74\u4e94\u56db\u5956\u7ae0\u3001\u82f1\u56fd\u7687\u5bb6\u5b66\u4f1aNewton Advanced Fellowship\u3001\u6e05\u534e\u5927\u5b66\u5218\u51b0\u5956\u3001\u56fd\u9645\u7535\u5316\u5b66\u4f1a\u8baeTian Zhaowu\u5956\u7b49\u5956\u52b1\u548c\u8363\u8a89\u30022017\u20132021\u5e74\u8fde\u7eed\u4e94\u5e74\u88ab\u8bc4\u4e3a\u201c\u5168\u7403\u9ad8\u88ab\u5f15\u79d1\u5b66\u5bb6\u201d\u3002\u73b0\u62c5\u4efb\u56fd\u9645\u671f\u520aAngew. Chem.\u9996\u5c4a\u987e\u95ee\u7f16\u8f91\uff1bJ Energy Chem\u3001Energy Storage Mater\u526f\u4e3b\u7f16\uff1bMatter, Adv Funct Mater\uff0c\u50a8\u80fd\u79d1\u5b66\u4e0e\u6280\u672f\u7b49\u671f\u520a\u7f16\u59d4\u3002<\/p>\n

    \u8bfe\u9898\u7ec4\u4e3b\u9875\uff1ahttps:\/\/www.qianggroup.com\/wp\/home\/<\/a><\/p>\n

     <\/p>\n

      \n
    1. \u56e2\u961f\u5728\u8be5\u9886\u57df\u76f8\u5173\u5de5\u4f5c<\/strong><\/li>\n<\/ol>\n

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      • Chen, X.; Shen, X.; Li, B.; Peng, H. J.; Cheng, X. B.; Li, B. Q.; Zhang, X. Q.; Huang, J. Q.; Zhang, Q. Ion\u2013Solvent Complexes Promote Gas Evolution from Electrolytes on a Sodium Metal Anode. Chem. Int. Ed. <\/em>2018,<\/strong> 57<\/em>, 734\u2013737.<\/li>\n
      • Chen, X.; Li, H.-R.; Shen, X.; Zhang, Q. The Origin of the Reduced Reductive Stability of Ion\u2013Solvent Complexes on Alkali and Alkaline Earth Metal Anodes. Chem. Int. Ed. <\/em>2018,<\/strong> 57<\/em>, 16643\u201316647; Angew. Chem.<\/em> 2018<\/strong>, 130<\/em>, 16885\u201316889.<\/li>\n
      • Chen, X.; Yao, N.; Zeng, B.-S.; Zhang, Q. Ion\u2013solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes. Res. <\/em>2021,<\/strong> 1<\/em>, 393\u2013398.<\/li>\n
      • Chen, X.; Zhang, X.-Q.; Li, H.-R.; Zhang, Q. Cation\u2013Solvent, Cation\u2013Anion, and Solvent\u2013Solvent Interactions with Electrolyte Solvation in Lithium Batteries. Batteries & Supercaps <\/em>2019,<\/strong> 2<\/em>, 128\u2013131.<\/li>\n
      • Yao, N.; Chen, X.; Shen, X.; Zhang, R.; Fu, Z.-H.; Ma, X.-X.; Zhang, X.-Q.; Li, B.-Q.; Zhang, Q. An Atomic Insight into the Chemical Origin and Variation of Dielectric Constant in Liquid Electrolytes. Chem. Int. Ed. <\/em>2021,<\/strong> 60<\/em>, 21473\u201321478.<\/li>\n<\/ul>\n

         <\/p>\n

        2.2. <\/strong>\u5148\u8fdb\u7535\u89e3\u6db2\u8bbe\u8ba1<\/strong><\/p>\n

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        • Zhang, X.-Q.; Cheng, X.-B.; Chen, X.; Yan, C.; Zhang, Q. Fluoroethylene Carbonate Additives to Render Uniform Li Deposits in Lithium Metal Batteries. Funct. Mater. <\/em>2017,<\/strong> 27<\/em>, 1605989.<\/li>\n
        • Zhang, X.-Q.; Chen, X.; Hou, L.-P.; Li, B.-Q.; Cheng, X.-B.; Huang, J.-Q.; Zhang, Q. Regulating Anions in the Solvation Sheath of Lithium Ions for Stable Lithium Metal Batteries. ACS Energy Lett. <\/em>2019,<\/strong> 4<\/em>, 411\u2013416.<\/li>\n
        • Chen, X.; Shen, X.; Hou, T.-Z.; Zhang, R.; Peng, H.-J.; Zhang, Q. Ion\u2013Solvent Chemistry-Inspired Cation-Additive Strategy to Stabilize Electrolytes for Sodium-Metal Batteries. Chem <\/em>2020,<\/strong> 6<\/em>, 2242\u20132256.<\/li>\n
        • Yao, Y.-X.; Chen, X.; Yan, C.; Zhang, X.-Q.; Cai, W.-L.; Huang, J.-Q.; Zhang, Q. Regulating Interfacial Chemistry in Lithium-Ion Batteries by a Weakly-Solvating Electrolyte. Chem. Int. Ed. <\/em>2020,<\/strong> 60<\/em>, 4090\u20134097.<\/li>\n
        • Hou, L.-P.; Zhang, X.-Q.; Yao, N.; Chen, X.; Li, B.-Q.; Shi, P.; Jin, C.-B.; Huang, J.-Q.; Zhang, Q. An Encapsulating Lithium-Polysulfide Electrolyte for Practical Lithium\u2013Sulfur Batteries. Chem <\/em>2022,<\/strong> 8<\/em>, 1083-1098.<\/li>\n<\/ul>\n

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