均聚物/两嵌段共聚物/均聚物三元聚合物共混体系界面性质的Monte Carlo模拟

doi:10.7503/cjcu20150202

摘要/Abstract

摘要：

利用格子Monte Carlo(MC)模拟方法研究了两嵌段共聚物增容剂AB的链长及浓度对不相容性均聚物A/B共混体系界面性质的影响. 研究结果表明, 当两嵌段共聚物的体积分数φ_C=0.05时, 随着两嵌段共聚物分子链长N_C从10增至20, 界面厚度剧烈减小, 而当两嵌段共聚物的分子链长N_C进一步增加到60时, 界面厚度轻微增加; 两嵌段共聚物的取向参数q随着分子链长的增长而增加, 即共聚物分子在垂直界面方向的拉伸程度增大. 当两嵌段共聚物AB的分子链长N_C固定为10时, 随着链浓度增大, 界面厚度增加, 共聚物分子链取向参数q减小, 共聚物分子在垂直界面方向的拉伸程度减小.

关键词: 两嵌段共聚物, 共混体系, 界面性质, Monte Carlo模拟

Abstract:

We employed Monte Carlo simulation to investigate the effects of chain length and concentration of the diblock copolymer on the interfacial properties between two immiscible homopolymers. When the volume fraction of diblock copolymer is fixed at φ_C=0.05, as the chain length(N_C) of diblock copolymer increases from 10 to 20, the interface thickness decreases significantly; whereas with the chain length of diblock copolymer further increasing to N_C=60, the interface thickness increases slightly. The orientation parameter q of the diblock copolymer chain enlarges with the increase of the diblock copolymer chain length, which means that the diblock copolymer is more stretched. When the diblock copolymer chain length is fixed as N_C=10, as the volume fraction of diblock copolymer increases from φ_C=0.01 to 0.05, the interface thickness increases and the diblock copolymer chain orientation parameter q decreases, indicating that the stretching of diblock chain decreases.

Key words: Diblock copolymer, Polymer blend, Interfacial property, Monte Carlo simulation

中图分类号:

O641

TrendMD:

刘冬梅, 戴利均, 段晓征, 石彤非, 张汉壮. 均聚物/两嵌段共聚物/均聚物三元聚合物共混体系界面性质的Monte Carlo模拟. 高等学校化学学报, 2015, 36(9): 1752.

LIU Dongmei, DAI Lijun, DUAN Xiaozheng, SHI Tongfei, ZHANG Hanzhuang. Monte Carlo Simulation of Interfacial Properties in Homopolymer/Diblock Copolymer/Homopolymer Ternary Polymer Blends^†. Chem. J. Chinese Universities, 2015, 36(9): 1752.

图/表 8

Fig.1 Snapshots of simulation for the systems(A—C) and the copolymers(D—F) NC=10(A, D),20(B, E) and 60(C, F) at φC=0.05

Fig.2 Snapshots of simulation for the systems(A—C) and the copolymers(D—F) φC=0.01(A, D),0.02(B, E) and 0.03(C, F) at NC=10

Fig.3 Dependence of density(ρ) profiles of homopolymer segments(A) and diblock copolymer segments(B) on the chain length of diblock copolymerThe solid and vacant symbols of (A) represent homopolymers A and B, respectively.

Fig.4 Interface thickness in blends as a function of the chain length of diblock copolymer

Fig.5 Mean square radii of gyration Rg2(a) and the three principal components Rgx2(b), Rgy2(c), Rgz2(d)(A) and chain orientation parameter q as a function of the chain length of diblock copolymer(B)

Fig.6 Dependence of density profiles of homopolymer segments(A) and diblock copolymer segments(B) on the concentration of diblock copolymerThe solid and vacant symbols of (A) represent homopolymers A and B, respectively.

Fig.7 Interface thickness in blends as a function of the concentration of diblock copolymer

Fig.8 Chain orientation parameter q as a function of the concentration of diblock copolymer

参考文献 53

[1]	Laradji M., Desai R. C., J. Chem. Phys., 1998, 108(11), 4662—4674
[2]	Fayt R., Jerome R., Teyssie P., J. Polym. Sci., Part C: Polym. Lett., 1986, 24(1), 25—28
[3]	Green P. F., Russell T. P., Macromolecules, 1991, 24(10), 2931—2935
[4]	Dai K. H., Kramer E. J., J. Polym. Sci., Part B: Polym. Phys., 1994, 32(11), 1943—1950
[5]	Shull K. R., Kramer E. J., Hadziioannou G., Tang W., Macromolecules, 1990, 23(22), 4780—4787
[6]	Russell T. P., Anastasiadis S. H., Menelle A., Felcher G. P., Satija S. K., Macromolecules, 1991, 24(7), 1575—1582
[7]	Dai K. H., Norton L. J., Kramer E. J., Macromolecules, 1994, 27(7), 1949—1956
[8]	Anastasiadis S. H., Gancarz I., Koberstein J. T., Macromolecules, 1989, 22(3), 1449—1453
[9]	Wagner M., Wolf B. A., Polymer, 1993, 34(7), 1460—1464
[10]	Jorzik U., Wolf B. A., Macromolecules, 1997, 30(16), 4713—4718
[11]	Hu W. C., Koberstein J. T., Lingelser J. P., Gallot Y., Macromolecules, 1995, 28(15), 5209—5214
[12]	Cho D. M., Hu W. C., Koberstein J. T., Lingelser J. P., Gallot Y., Macromolecules, 2000, 33(14), 5245—5251
[13]	Mekhilef N., Favis B. D., Carreau P. J., J. Polym. Sci., Part B: Polym. Phys., 1997, 35(2), 293—308
[14]	Liang H., Favis B. D., Yu Y. S., Eisenberg A., Macromolecules, 1999, 32(5), 1637—1642
[15]	Creton C., Kramer E. J., Hadziioannou G., Macromolecules, 1991, 24(8), 1846—1853
[16]	Brown H. R., Char K., Deline V. R., Green P. F., Macromolecules, 1993, 26(16), 4155—4163
[17]	Dai C. A., Jandt K. D., Iyengar D. R., Slack N. L., Dai K. H., Davidson W. B., Kramer E. J., Hui C. Y., Macromolecules, 1997, 30(3), 549—560
[18]	Lyatskaya Y., Gersappe D., Balazs A. C., Macromolecules, 1995, 28(18), 6278—6283
[19]	Lyatskaya Y., Gersappe D., Gross N. A., Balazs A. C., J. Phys. Chem., 1996, 100(5), 1449—1458
[20]	Noolandi J., Hong K. M., Macromolecules, 1982, 15(2), 482—492
[21]	Noolandi J., Hong K. M., Macromolecules, 1984, 17(8), 1531—1537
[22]	Hong K. M., Noolandi J., Poly. Eng. Sci., 1984, 24(2), 70—78
[23]	Kim S. H., Jo W. H., J. Chem. Phys., 1999, 110(24), 12193—12201
[24]	Leibler L., Makromolekulare Chemie-Macromolecular Symposia, 1988, 16, 1—17
[25]	Leibler L., Physica A, 1991, 172(1/2), 258—268
[26]	Shull K. R., Kramer E. J., Macromolecules, 1990, 23(22), 4769—4779
[27]	Israels R., Jasnow D., Balazs A. C., Guo L., Krausch G., Sokolov J., Rafailovich M., J. Chem. Phys., 1995, 102(20), 8149—8157
[28]	Selb J., Marie P., Rameau A., Duplessix R., Gallot Y., Polymer Bulletin, 1983, 10(9/10), 444—451
[29]	Rigby D., Roe R. J., Macromolecules, 1984, 17(9), 1778—1785
[30]	Bucknall D. G., Higgins J. S., Rostami S., Polymer, 1992, 33(20), 4419—4422
[31]	Retsos H., Margiolaki I., Messaritaki A., Anastasiadis S. H., Macromolecules, 2001, 34(15), 5295—5305
[32]	Nam K. H., Cho J. C., Jo W. H., Polymer Journal, 1995, 27(9), 904—910
[33]	Vilgis T. A., Noolandi J., Makromolekulare Chemie-Macromolecular Symposia, 1988, 16, 225—234
[34]	Vilgis T. A., Noolandi J., Macromolecules, 1990, 23(11), 2941—2947
[35]	Duke T. A. J., Phys. Rev. Lett., 1989, 62(24), 2877—2880
[36]	Russell T. P., Mayes A. M., Deline V. R., Chung T. C., Macromolecules, 1992, 25(21), 5783—5789
[37]	Galloway J. A., Jeon H. K., Bell J. R., Macosko C. W., Polymer, 2005, 46(1), 183—191
[38]	Xu X.Y., Zhang F., Xie B. X., Chem. Res. Chinese Universities, 2012, 28(2), 340—344
[39]	Zou Z. M., Li Z. W., Fu C. L., Sun Z. Y., An L. J., Chem. J. Chinese Universities, 2014, 35(2), 421—426
	(邹志明, 李占伟, 付翠柳, 孙昭艳, 安立佳. 高等学校化学学报, 2014, 35(2), 412—426)
[40]	Balazs A. C., Siemasko C. P., Lantman C. W., J. Chem. Phys., 1991, 94(2), 1653—1663
[41]	Wang Y. M., Mattice W. L., J. Chem. Phys., 1993, 98(12), 9881—9887
[42]	Wang Y. M., Li Y., Mattice W. L., J. Chem. Phys., 1993, 99(5), 4068—4075
[43]	Schmid F., Müller M., Macromolecules, 1995, 28(25), 8639—8645
[44]	Werner A., Schmid F., Binder K., Müller M., Macromolecules, 1996, 29(25), 8241—8248
[45]	Müller M., Schick M., J. Chem. Phys., 1996, 105(19), 8885—8901
[46]	Werner A., Schmid F., Müller M., J. Chem. Phys., 1999, 110(11), 5370—5379
[47]	Díaz-Herrera E., Alejandre J., Ramirez-Santiago G., Forstmann F., J. Chem. Phys., 1999, 110(16), 8084—8089
[48]	Qian H. J., Lü Z. Y., Chen L. J., Li Z. S., Sun C. C., J. Chem. Phys., 2005, 122(16), 184907-1—184907-8
[49]	Paul W., Binder K., Heermann D. W., Kremer K., J. Phys., 1991, 11(1), 37—60
[50]	Helfand E., Macromolecules, 1992, 25(6), 1676—1685
[51]	Helfand E., Sapse A. M., J. Chem. Phys., 1975, 62(4), 1327—1331
[52]	Schnell R., Stamm M., Rauch F., Macromolecular Chemistry and Physics, 1999, 200(7), 1806—1812
[53]	Wu D., Zhang Y., Yuan L., Zhang M., Zhou W., J. Polym. Sci., Part B: Polym. Phys., 2010, 48(7), 756—765