超分子体系中自组装基元的相互作用与理论设计
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摘要
超分子体系中最典型的应用之一即是合理选择自组装构筑基元并精确调控其相互作用的协同效果,进一步制备具有光、电、自修复等特征的功能材料.为了实现精确调控自组装基元之间相互作用的目标,需要在微观层次认识不同类型非共价键相互作用的本质,正确描述它们协同的效果,进一步协调考虑体系熵与焓的贡献,合理设计自组装构筑基元.本文主要介绍了在超分子弱相互作用的精确描述、计算机模拟中静电长程相互作用的正确处理、接枝聚合物纳米粒子结构的微观特征以及聚合物/纳米粒子复合物聚集结构的影响因素等方面的研究进展.
One of the most important applications in supramolecular systems is to design self-assembly building blocks and fine-tune their interactions in a cooperative way, and then fabricate function materials with unusual electro-optical or self-healing properties. To meet this challenge, it is indispensable to understand different types of non-covalent interactions at a microscopic scale, accurately describe the system with enough knowledge on its free energy, and suitably design self-assembly building blocks. In this article, we review our recent progress on the quantum chemistry calculations of several types of non-covalent interactions, the new theoretical treatment on electrostatic interaction in molecular modeling, the microscopic characteristics of polymer-grafted nanoparticles, and the factors controlling the self-assembly structure in polymer/nanoparticle composites.
One of the most important applications in supramolecular systems is to design self-assembly building blocks and fine-tune their interactions in a cooperative way, and then fabricate function materials with unusual electro-optical or self-healing properties. To meet this challenge, it is indispensable to understand different types of non-covalent interactions at a microscopic scale, accurately describe the system with enough knowledge on its free energy, and suitably design self-assembly building blocks. In this article, we review our recent progress on the quantum chemistry calculations of several types of non-covalent interactions, the new theoretical treatment on electrostatic interaction in molecular modeling, the microscopic characteristics of polymer-grafted nanoparticles, and the factors controlling the self-assembly structure in polymer/nanoparticle composites.
引文
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2 Shen J,Sun J.Bull Chin Acad Sci,2004,19:420-424(in Chinese)[沈家骢,孙俊奇.中国科学院院刊,2004,19:420?424]
3 Lehn JM.Supramolecular Chemistry,Concept and Perspectives.Germany:Wiley VCH,1995
4 Jeffrey GA.An Introduction to Hydrogen Bonding.New York:Oxford University Press,1997
5 Tsuzuki S.Annu Rep Prog Chem Sect C-Phys Chem,2012,108:69-95
6 Hunter CA,Sanders JKM.J Am Chem Soc,1990,112:5525-5534
7 Winterton RHS.Contemporary Phys,1970,11:559-574
8 Politzer P,Lane P,Concha MC,Ma Y,Murray JS.J Mol Model,2007,13:305-311
9 Zahn S,Frank R,Hey-Hawkins E,Kirchner B.Chem Eur J,2011,17:6034-6038
10 Wang W,Ji B,Zhang Y.J Phys Chem A,2009,113:8132-8135
11 Moszynski R,Wormer PES,Jeziorski B,van der Avoird A.J Chem Phys,1995,103:8058-8074
12 Bader RFW.Chem Rev,1991,91:893-928
13 Reed AE,Weinhold F,Curtiss LA,Pochatko DJ.J Chem Phys,1986,84:5687-5705
14 Savin A,Silvi B,Colonna F.Can J Chem,1996,74:1088-1096
15 Huang Z,Sun H,Zhang H,Wang Y,Li F.J Comput Chem,2011,32:2055-2063
16 Zhou F,Han J,Liu R,Li P,Zhang H.Comput Theor Chem,2014,1044:80-86
17 Zhou F,Liu R,Li P,Zhang H.New J Chem,2015,39:1611-1618
18 Vatamanu J,Borodin O,Bedrov D.J Chem Theor Comput,2018,14:768-783
19 Zhou F,Liu R,Tang J,Li P,Cui Y,Zhang H.J Mol Model,2016,22:29
20 Lowe BM,Skylaris CK,Green NG,Shibuta Y,Sakata T.Jpn J Appl Phys,2018,57:04FM02
21 Pan C,Hu Z.J Chem Theor Comput,2014,10:534-542
22 Hu Z.Chem Commun,2014,50:14397-14400
23 Pan C,Hu Z.Sci China Chem,2015,58:1044-1050
24 Yi S,Pan C,Hu L,Hu Z.Phys Chem Chem Phys,2017,19:18514-18518
25 Hu Z.J Chem Theor Comput,2014,10:5254-5264
26 Yi SS,Pan C,Hu ZH.Chin Phys B,2015,24:120201
27 Yi S,Pan C,Hu Z.J Chem Phys,2017,147:126101
28 Pan C,Yi S,Hu Z.Phys Chem Chem Phys,2017,19:4861-4876
29 dos Santos AP,Girotto M,Levin Y.J Chem Phys,2016,144:144103
30 Zhao B,Zhu L.J Am Chem Soc,2006,128:4574-4575
31 Li D,Sheng X,Zhao B.J Am Chem Soc,2005,127:6248-6256
32 von Werne T,Patten TE.J Am Chem Soc,2001,123:7497-7505
33 Chen X,Armes SP.Adv Mater,2003,15:1558-1562
34 Pyun J,Jia S,Kowalewski T,Patterson GD,Matyjaszewski K.Macromolecules,2003,36:5094-5104
35 Perruchot C,Khan MA,Kamitsi A,Armes SP,von Werne T,Patten TE.Langmuir,2001,17:4479-4481
36 Akcora P,Liu H,Kumar SK,Moll J,Li Y,Benicewicz BC,Schadler LS,Acehan D,Panagiotopoulos AZ,Pryamitsyn V,Ganesan V,Ilavsky J,Thiyagarajan P,Colby RH,Douglas JF.Nat Mater,2009,8:354-359
37 Xue YH,Quan W,Qu FH,Liu H.Mol Simul,2015,41:298-310
38 Xue YH,Zhu YL,Quan W,Qu FH,Han C,Fan JT,Liu H.Phys Chem Chem Phys,2013,15:15356-15364
39 Xing JY,Lu ZY,Liu H,Xue YH.Phys Chem Chem Phys,2018,20:2066-2074
40 Liu H,Zhao HY,Müller-Plathe F,Qian HJ,Sun ZY,Lu ZY.Macromolecules,2018,51:3758-3766
41 Akcora P,Kumar SK,Moll J,Lewis S,Schadler LS,Li Y,Benicewicz BC,Sandy A,Narayanan S,Ilavsky J,Thiyagarajan P,Colby RH,Douglas JF.Macromolecules,2010,43:1003-1010
42 Moll JF,Akcora P,Rungta A,Gong S,Colby RH,Benicewicz BC,Kumar SK.Macromolecules,2011,44:7473-7477
43 Chen Q,Gong S,Moll J,Zhao D,Kumar SK,Colby RH.ACS Macro Lett,2015,4:398-402
44 Maillard D,Kumar SK,Fragneaud B,Kysar JW,Rungta A,Benicewicz BC,Deng H,Brinson LC,Douglas JF.Nano Lett,2012,12:3909-3914
45 Papakonstantopoulos GJ,Yoshimoto K,Doxastakis M,Nealey PF,de Pablo JJ.Phys Rev E,2005,72:031801
46 Papakonstantopoulos GJ,Doxastakis M,Nealey PF,Barrat JL,de Pablo JJ.Phys Rev E,2007,75:031803
47 Yoshimoto K,Jain TS,Van Workum K,Nealey PF,de Pablo JJ.Phys Rev Lett,2004,93:175501
48 Li Y,Tao P,Viswanath A,Benicewicz BC,Schadler LS.Langmuir,2013,29:1211-1220
49 Kumar SK,Jouault N,Benicewicz B,Neely T.Macromolecules,2013,46:3199-3214
50 Ferreira PG,Ajdari A,Leibler L.Macromolecules,1998,31:3994-4003
51 Srivastava S,Agarwal P,Archer LA.Langmuir,2012,28:6276-6281
52 Rungta A,Natarajan B,Neely T,Dukes D,Schadler LS,Benicewicz BC.Macromolecules,2012,45:9303-9311
53 Shi R,Qian HJ,Lu ZY.Phys Chem Chem Phys,2017,19:16524-16532