Phase diagrams, mechanisms and unique characteristics of alternating-structured polymer self-assembly via simulations
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摘要
Alternating-structured polymers(ASPs), like alternating copolymers, regular multiblock copolymers and polycondensates, are very important polymer structures with broad applications in photoelectric materials. However, their self-assembly behaviors,especially the self-assembly of alternating copolymers, have not been clearly studied up to now. Meanwhile, the unique characteristics therein have not been systematically disclosed yet by both experiments and theories. Herein, we have performed a systematic simulation study on the self-assembly of ASPs with two coil alternating segments in solution through dissipative particle dynamics(DPD) simulations. Several morphological phase diagrams were constructed as functions of different impact parameters. Diverse self-assemblies were observed, including spherical micelles, micelle networks, worm-like micelles, disklike micelles, multimicelle aggregates, bicontinuous micelles, vesicles, nanotubes and channelized micelles. Furthermore, a morphological evolutionary roadmap for all these self-assemblies was constructed, along with which the detailed molecular packing models and self-assembly mechanisms for each aggregate were disclosed. The ASPs were found to adopt a folded-chain mechanism in the self-assemblies. Finally, the unique characteristics for the self-assembly of alternating copolymers were revealed especially, including(1) ultra-fine and uniform feature sizes of the aggregates;(2) independence of self-assembled structures from molecular weight and molecular weight distribution;(3) ultra-small unimolecular aggregates. We believe the current work is beneficial for understanding the self-assembly of alternating structured polymers in solution and can serve as a guide for the further experiments.
Alternating-structured polymers(ASPs), like alternating copolymers, regular multiblock copolymers and polycondensates, are very important polymer structures with broad applications in photoelectric materials. However, their self-assembly behaviors,especially the self-assembly of alternating copolymers, have not been clearly studied up to now. Meanwhile, the unique characteristics therein have not been systematically disclosed yet by both experiments and theories. Herein, we have performed a systematic simulation study on the self-assembly of ASPs with two coil alternating segments in solution through dissipative particle dynamics(DPD) simulations. Several morphological phase diagrams were constructed as functions of different impact parameters. Diverse self-assemblies were observed, including spherical micelles, micelle networks, worm-like micelles, disklike micelles, multimicelle aggregates, bicontinuous micelles, vesicles, nanotubes and channelized micelles. Furthermore, a morphological evolutionary roadmap for all these self-assemblies was constructed, along with which the detailed molecular packing models and self-assembly mechanisms for each aggregate were disclosed. The ASPs were found to adopt a folded-chain mechanism in the self-assemblies. Finally, the unique characteristics for the self-assembly of alternating copolymers were revealed especially, including(1) ultra-fine and uniform feature sizes of the aggregates;(2) independence of self-assembled structures from molecular weight and molecular weight distribution;(3) ultra-small unimolecular aggregates. We believe the current work is beneficial for understanding the self-assembly of alternating structured polymers in solution and can serve as a guide for the further experiments.
Alternating-structured polymers(ASPs), like alternating copolymers, regular multiblock copolymers and polycondensates, are very important polymer structures with broad applications in photoelectric materials. However, their self-assembly behaviors,especially the self-assembly of alternating copolymers, have not been clearly studied up to now. Meanwhile, the unique characteristics therein have not been systematically disclosed yet by both experiments and theories. Herein, we have performed a systematic simulation study on the self-assembly of ASPs with two coil alternating segments in solution through dissipative particle dynamics(DPD) simulations. Several morphological phase diagrams were constructed as functions of different impact parameters. Diverse self-assemblies were observed, including spherical micelles, micelle networks, worm-like micelles, disklike micelles, multimicelle aggregates, bicontinuous micelles, vesicles, nanotubes and channelized micelles. Furthermore, a morphological evolutionary roadmap for all these self-assemblies was constructed, along with which the detailed molecular packing models and self-assembly mechanisms for each aggregate were disclosed. The ASPs were found to adopt a folded-chain mechanism in the self-assemblies. Finally, the unique characteristics for the self-assembly of alternating copolymers were revealed especially, including(1) ultra-fine and uniform feature sizes of the aggregates;(2) independence of self-assembled structures from molecular weight and molecular weight distribution;(3) ultra-small unimolecular aggregates. We believe the current work is beneficial for understanding the self-assembly of alternating structured polymers in solution and can serve as a guide for the further experiments.
引文
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45 Hoogerbrugge PJ,Koelman JMVA.Europhys Lett,1992,19:155-160
46 Espa?ol P,Warren P.Europhys Lett,1995,30:191-196
47 Groot RD,Warren PB.J Chem Phys,1997,107:4423-4435
48 Anderson JA,Lorenz CD,Travesset A.J Comput Phys,2008,227:5342-5359
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51 Semenov AN,Joanny JF,Khokhlov AR.Macromolecules,1995,28:1066-1075
52 Xu B,Li L,Yekta A,Masoumi Z,Kanagalingam S,Winnik MA,Zhang K,Macdonald PM,Menchen S.Langmuir,1997,13:2447-2456
53 Lin Z,Liu S,Mao W,Tian H,Wang N,Zhang N,Tian F,Han L,Feng X,Mai Y.Angew Chem Int Ed,2017,56:7135-7140
54 Bucknall DG,Anderson HL.Science,2003,302:1904-1905
55 Barnhill SA,Bell NC,Patterson JP,Olds DP,Gianneschi NC.Macromolecules,2015,48:1152-1161
56 Agrawal SK,Sanabria-Delong N,Tew GN,Bhatia SR.Macromolecules,2008,41:1774-1784
57 Yekta A,Xu B,Duhamel J,Adiwidjaja H,Winnik MA.Macromolecules,1995,28:956-966
58 Zhang J,Lu ZY,Sun ZY.Soft Matter,2013,9:1947-1954
59 Markin V,Kozlov M,Borovjagin V.Gen Physiol Biophys,1984,3:361-377
60 Chernomordik L,Kozlov MM,Zimmerberg J.J Membarin Biol,1995,146:1-14
61 Chernomordik LV,Melikyan GB,Chizmadzhev YA.Biochim Biophysica Acta-Rev Biomembr,1987,906:309-352
62 Siegel DP.Biophys J,1993,65:2124-2140
63 Hadjiantoniou NA,Triftaridou AI,Kafouris D,Gradzielski M,Patrickios CS.Macromolecules,2009,42:5492-5498
64 Greene AC,Zhu J,Pochan DJ,Jia X,Kiick KL.Macromolecules,2011,44:1942-1951
65 Sommerdijk NAJM,Holder SJ,Hiorns RC,Jones RG,Nolte RJM.Macromolecules,2000,33:8289-8294
66 Huang L,Lei Z,Huang T,Zhou Y,Bai Y.Nanoscale,2017,9:2145-2149
67 Srinivas G,Discher DE,Klein ML.Nat Mater,2004,3:638-644
68 Lynd NA,Hillmyer MA.Macromolecules,2005,38:8803-8810
69 Bermudez H,Brannan AK,Hammer DA,Bates FS,Discher DE.Macromolecules,2002,35:8203-8208
70 Zhang L,Eisenberg A.Polym Adv Technol,1998,9:677-699
2 Discher DE,Eisenberg A.Science,2002,297:967-973
3 Jin H,Huang W,Zhu X,Zhou Y,Yan D.Chem Soc Rev,2012,41:5986-5997
4 Wang D,Zhao T,Zhu X,Yan D,Wang W.Chem Soc Rev,2015,44:4023-4071
5 Zhang L,Eisenberg A.Science,1995,268:1728-1731
6 Zeng QH,Yu AB,Lu GQ.Prog Polymer Sci,2008,33:191-269
7 Zhang W,Wang X,He L.Chin J Polym Sci,2016,34:420-430
8 Kosovan P,Kuldova J,Limpouchova Z,Prochazka K,Zhulina EB,Borisov OV.Macromolecules,2009,42:6748-6760
9 Zhang L,Lin J,Lin S.J Phys Chem B,2007,111:9209-9217
10 Qi MW,Huang W,Xiao GY,Zhu XY,Gao C,Zhou YF.Acta Polym Sin,2017,2:214-228
11 Xu FG,Mai YY,Zhou YF.Acta Polym Sin,2017,2:274-282
12 Li H,Zhang A,Li K,Huang W,Mai Y,Zhou Y,Yan D.Mater Chem Front,2018,2:1040-1045
13 Zhao Y,Liu YT,Lu ZY,Sun CC.Polymer,2008,49:4899-4909
14 Choi YK,Bae YH,Kim SW.Macromolecules,1998,31:8766-8774
15 Ni Y,Chen F,Shi L,Tong G,Wang J,Li H,Yu C,Zhou Y.Chin JChem,2017,35:931-937
16 Zhang Q,Lin J,Wang L,Xu Z.Prog Polymer Sci,2017,75:1-30
17 Wu D,Abezgauz L,Danino D,Ho CC,Co CC.Soft Matter,2008,4:1066-1071
18 Lazzara TD,van de Ven TGM,Whitehead MAT.Macromolecules,2008,41:6747-6751
19 Fenimore SG,Abezgauz L,Danino D,Ho CC,Co CC.Macromolecules,2009,42:2702-2707
20 Liu X,Wang Y,Yi C,Feng,Y,Jiang,J,Cui,Z,Chen M.Acta Chim Sinica,2009,5:447-452
21 Chenglin Y,Yiqun Y,Ye Z,Na L,Xiaoya L,Jing L,Ming J.Langmuir,2012,28:9211-9222
22 Chen J,Yu C,Shi Z,Yu S,Lu Z,Jiang W,Zhang M,He W,Zhou Y,Yan D.Angew Chem Int Ed,2015,54:3621-3625
23 Li C,Chen C,Li S,Rasheed T,Huang P,Huang T,Zhang Y,Huang W,Zhou Y.Polym Chem,2017,8:4688-4695
24 Xu Q,Huang T,Li S,Li K,Li C,Liu Y,Wang Y,Yu C,Zhou Y.Angew Chem Int Ed,2018,57:8043-8047
25 Zhang YL,Li CL,Rasheed T,Huang P,Zhou YF.Chin J Polym Sci,2018,36:897-904
26 Du B,Mei A,Yang Y,Zhang Q,Wang Q,Xu J,Fan Z.Polymer,2010,51:3493-3502
27 Zhou Y,Jiang K,Song Q,Liu S.Langmuir,2007,23:13076-13084
28 Halperin A.Macromolecules,1991,24:1418-1419
29 Hugouvieux V,Axelos MAV,Kolb M.Macromolecules,2009,42:392-400
30 Xu Z,Lin J,Zhang Q,Wang L,Tian X.Polym Chem,2016,7:3783-3811
31 Li S,Zhang Y,Liu H,Yu C,Zhou Y,Yan D.Langmuir,2017,33:10084-10093
32 Su Y,Huang J.Chin J Polym Sci,2016,34:838-849
33 Lin YL,Chang HY,Sheng YJ,Tsao HK.Soft Matter,2013,9:4802-4814
34 He P,Li X,Kou D,Deng M,Liang H.J Chem Phys,2010,132:204905
35 He P,Li X,Deng M,Chen T,Liang H.Soft Matter,2010,6:1539-1546
36 Yang YL,Chen MY,Tsao HK,Sheng YJ.Phys Chem Chem Phys,2018,20:6582-6590
37 Chang HY,Lin YL,Sheng YJ,Tsao HK.Macromolecules,2013,46:5644-5656
38 Lin YL,Chang HY,Sheng YJ,Tsao HK.Macromolecules,2012,45:7143-7156
39 Wang Y,Li B,Zhou Y,Lu Z,Yan D.Soft Matter,2013,9:3293-3304
40 Yu C,Ma L,Li S,Tan H,Zhou Y,Yan D.Sci Rep,2016,6:26264
41 Tan H,Wang W,Yu C,Zhou Y,Lu Z,Yan D.Soft Matter,2015,11:8460-8470
42 Chan ASW,Groves M,Malardier-Jugroot C.Mol Simul,2011,37:701-709
43 Malardier-Jugroot C,van de Ven TGM,Whitehead MA.Mol Simul,2005,31:173-178
44 Huang L,Yu C,Huang T,Xu S,Bai Y,Zhou Y.Nanoscale,2016,8:4922-4926
45 Hoogerbrugge PJ,Koelman JMVA.Europhys Lett,1992,19:155-160
46 Espa?ol P,Warren P.Europhys Lett,1995,30:191-196
47 Groot RD,Warren PB.J Chem Phys,1997,107:4423-4435
48 Anderson JA,Lorenz CD,Travesset A.J Comput Phys,2008,227:5342-5359
49 Glaser J,Nguyen TD,Anderson JA,Lui P,Spiga F,Millan JA,Morse DC,Glotzer SC.Comput Phys Commun,2015,192:97-107
50 Humphrey W,Dalke A,Schulten K.J Mol Graphics,1996,14:33-38
51 Semenov AN,Joanny JF,Khokhlov AR.Macromolecules,1995,28:1066-1075
52 Xu B,Li L,Yekta A,Masoumi Z,Kanagalingam S,Winnik MA,Zhang K,Macdonald PM,Menchen S.Langmuir,1997,13:2447-2456
53 Lin Z,Liu S,Mao W,Tian H,Wang N,Zhang N,Tian F,Han L,Feng X,Mai Y.Angew Chem Int Ed,2017,56:7135-7140
54 Bucknall DG,Anderson HL.Science,2003,302:1904-1905
55 Barnhill SA,Bell NC,Patterson JP,Olds DP,Gianneschi NC.Macromolecules,2015,48:1152-1161
56 Agrawal SK,Sanabria-Delong N,Tew GN,Bhatia SR.Macromolecules,2008,41:1774-1784
57 Yekta A,Xu B,Duhamel J,Adiwidjaja H,Winnik MA.Macromolecules,1995,28:956-966
58 Zhang J,Lu ZY,Sun ZY.Soft Matter,2013,9:1947-1954
59 Markin V,Kozlov M,Borovjagin V.Gen Physiol Biophys,1984,3:361-377
60 Chernomordik L,Kozlov MM,Zimmerberg J.J Membarin Biol,1995,146:1-14
61 Chernomordik LV,Melikyan GB,Chizmadzhev YA.Biochim Biophysica Acta-Rev Biomembr,1987,906:309-352
62 Siegel DP.Biophys J,1993,65:2124-2140
63 Hadjiantoniou NA,Triftaridou AI,Kafouris D,Gradzielski M,Patrickios CS.Macromolecules,2009,42:5492-5498
64 Greene AC,Zhu J,Pochan DJ,Jia X,Kiick KL.Macromolecules,2011,44:1942-1951
65 Sommerdijk NAJM,Holder SJ,Hiorns RC,Jones RG,Nolte RJM.Macromolecules,2000,33:8289-8294
66 Huang L,Lei Z,Huang T,Zhou Y,Bai Y.Nanoscale,2017,9:2145-2149
67 Srinivas G,Discher DE,Klein ML.Nat Mater,2004,3:638-644
68 Lynd NA,Hillmyer MA.Macromolecules,2005,38:8803-8810
69 Bermudez H,Brannan AK,Hammer DA,Bates FS,Discher DE.Macromolecules,2002,35:8203-8208
70 Zhang L,Eisenberg A.Polym Adv Technol,1998,9:677-699