Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet

Ling-fei Zheng; Zheng Wang; Yu-hua Yin; Run Jiang; Bao-hui Li

doi:10.11777/j.issn1000-3304.2019.19051

您当前的位置：

首页 >

文章列表页 >

Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet

Research Article | 更新时间：2021-01-26

- Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet
- Acta Polymerica Sinica Vol. 50, Issue 9, Pages: 915-924(2019)
- 作者机构：
  
  教育部功能高分子材料重点实验室南开大学物理科学学院　天津 300071
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2019.19051
  CLC：
- Published：2019-9，
  
  Published Online：10 May 2019，
  
  Received：15 March 2019，
  
  Revised：31 March 2019，
扫描看全文
Ling-fei Zheng, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet. [J]. Acta Polymerica Sinica 50(9):915-924(2019)
DOI：

Ling-fei Zheng, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet. [J]. Acta Polymerica Sinica 50(9):915-924(2019) DOI： 10.11777/j.issn1000-3304.2019.19051.

摘要

采用Monte Carlo方法，研究了溶剂蒸发条件下对称ABA三嵌段共聚物在油/水乳化液滴中的自组装行为，并与AB双嵌段共聚物体系的模拟结果进行了比较. 构建了随表面活性剂浓度(

)和B嵌段体积分数(

)变化的相图；观察到无孔粒子、闭孔粒子、开孔粒子、胶囊和胶束等形态，以及不同

下bridge链的比例随

的变化. 研究表明，当

≤ 1/2时，随着

的增大，体系出现从无孔粒子到闭孔粒子再到开孔粒子的形态转变；当

1/2时，在较大的

区间范围内形成胶束. 上述形态中bridge链的比例均远小于对应的体相值. 由于链构象的影响，当

≤ 1/2时，ABA三嵌段共聚物体系中没有出现胶囊结构，这与AB双嵌段共聚物体系不同. 相同形态粒子的比表面积大致落在相同的

区间内，表明粒子的形态很大程度上决定了其比表面积；而通过计算粒子的形成能，证实体系中的表面活性剂是多孔粒子形成的关键. 这些均与AB双嵌段共聚物体系相同.

Abstract

The self-assembly of symmetric ABA tri-block copolymers inside an oil-in-water emulsion droplet upon solvent evaporation is investigated by Monte Carlo simulations

and the simulation results are compared with those in AB di-block copolymer systems. A morphological phase diagram is constructed in the two-dimensional space composed of surfactant concentration (

) and the volume fraction of B segments (

). Non-porosity particles

closed-porosity particles

open-porosity particles

capsules

and micelles are observed. The study shows that when

≤ 1/2

the increase of

leads to a morphological evolution from non-porosity particle to closed-porosity particle and open-porosity particle

while for

1/2

micelles are observed in a larger

window. The fraction of bridge chains (

) as a function of

is always much lower than the corresponding bulk value. Moreover

the mean-square radius of gyration (

) of the ABA tri-block copolymer chains is much smaller than that of the corresponding AB di-block copolymer chains with the same

and

values under the same condition. Due to the influence of chain conformation

no capsule appears in the ABA tri-block copolymer system when

≤ 1/2

which is different from the case of the corresponding AB di-block copolymer system. The specific surface area of particles with the same morphology falls into almost the same

regime

which indicates that the particle morphology largely determines its specific surface area. By calculating the formation energy of particles

it is confirmed that the surfactants in the system are the key to the formation of porous particles. All these are the same as what have been observed in AB di-block copolymer systems. In addition

the radial density distributions of water molecules in ABA tri-block system and the corresponding AB di-block system are not exactly the same

but the particle sizes are basically identical. The evolution processes including the typical non-porosity particles

closed-porosity particles

and open-porosity particles

as well as the bridging fraction during solvent evaporation are further discussed.

关键词

ABA三嵌段共聚物自组装表面活性剂乳化液滴多孔粒子

Keywords

ABA triblock polymersSelf-assemblySurfactantsEmulsion dropletPorous particles

references

Gong X, Wen W, Sheng P. Langmuir , 2009 . 25 7072 - 7077 . DOI:10.1021/la900120chttp://doi.org/10.1021/la900120c .

Macintyre F S, Sherrington D C. Macromolecules , 2004 . 37 7628 - 7636 . DOI:10.1021/ma0491053http://doi.org/10.1021/ma0491053 .

Wu D, Xu F, Sun B, Fu R, He H, Matyjaszewski K. Chem Rev , 2012 . 112 3959 - 4015 . DOI:10.1021/cr200440zhttp://doi.org/10.1021/cr200440z .

Cai Y, Chen Y, Hong X, Liu Z, Yuan W. Int J Nanomed , 2013 . 8 1111 - 1120.

Li G, Yang X, Wang B, Wang J, Yang X. Polymer , 2008 . 49 3436 - 3443 . DOI:10.1016/j.polymer.2008.06.004http://doi.org/10.1016/j.polymer.2008.06.004 .

Yang X, Chen L, Huang B, Bai F, Yang X. Polymer , 2009 . 50 3556 - 3563 . DOI:10.1016/j.polymer.2009.06.027http://doi.org/10.1016/j.polymer.2009.06.027 .

Desforges A, Arpontet M, Deleuze H, Mondain-Monval O. React Funct Polym , 2002 . 53 183 - 192 . DOI:10.1016/S1381-5148(02)00172-4http://doi.org/10.1016/S1381-5148(02)00172-4 .

Gao F, Su Z G, Wang P, Ma G H. Langmuir , 2009 . 25 3832 - 3838 . DOI:10.1021/la804173bhttp://doi.org/10.1021/la804173b .

Fujibayashi T, Komatsu Y, Konishi N, Yamori H, Okubo M. Ind Eng Chem Res , 2008 . 47 6445 - 6449 . DOI:10.1021/ie800188fhttp://doi.org/10.1021/ie800188f .

Perrier-Cornet R, Heroguez V, Thienpont A, Babot O, Toupance T. J Chromatogr A , 2008 . 1179 2 - 8 . DOI:10.1016/j.chroma.2007.09.064http://doi.org/10.1016/j.chroma.2007.09.064 .

Zhou W Q, Gu T Y, Su Z G, Ma G H. Eur Polym J , 2007 . 43 4493 - 4502 . DOI:10.1016/j.eurpolymj.2007.07.010http://doi.org/10.1016/j.eurpolymj.2007.07.010 .

Wan J, Bick A, Sullivan M, Stone H A. Adv Mater , 2008 . 20 3314 - 3318 . DOI:10.1002/adma.v20:17http://doi.org/10.1002/adma.v20:17 .

Serra C A, Chang Z. Chem Eng Technol , 2008 . 31 1099 - 1115 . DOI:10.1002/ceat.v31:8http://doi.org/10.1002/ceat.v31:8 .

He X, Ge X, Liu H, Wang M, Zhang Z. Chem Mater , 2005 . 17 5891 - 5892 . DOI:10.1021/cm051694jhttp://doi.org/10.1021/cm051694j .

Zhu J, Hayward R C. Angew Chem , 2008 . 120 2143 - 2146 . DOI:10.1002/(ISSN)1521-3757http://doi.org/10.1002/(ISSN)1521-3757 .

Zhu J, Ferrer N, Hayward R C. Soft Matter , 2009 . 5 2471 - 2478 . DOI:10.1039/b818065bhttp://doi.org/10.1039/b818065b .

Zhu J, Hayward R C. J Colloid Interf Sci , 2012 . 365 275 - 279 . DOI:10.1016/j.jcis.2011.09.020http://doi.org/10.1016/j.jcis.2011.09.020 .

Ku K H, Shin J M, Klinger D, Jang S G, Hayward R C, Hawker C J, Kim B J. ACS Nano , 2016 . 10 5243 - 5251 . DOI:10.1021/acsnano.6b00985http://doi.org/10.1021/acsnano.6b00985 .

Ku K H, Shin J M, Yun H, Yi G R, Jang S G, Kim B J. Adv Funct Mater , 2018 . 28 ( 1-28 ): 1802961 .

Fan J B, Song Y, Wang S, Jiang L, Zhu M Q, Guo X. RSC Adv , 2014 . 4 629 - 633 . DOI:10.1039/C3RA44197Khttp://doi.org/10.1039/C3RA44197K .

Zheng L, Wang Z, Yin Y, Jiang R, Li B. Langmuir, 2019, Doi:10.1021/acs.langmuir.9b00613

Carmesin I, Kremer K. Macromolecules , 1988 . 21 2819 - 2823 . DOI:10.1021/ma00187a030http://doi.org/10.1021/ma00187a030 .

Larson R G. J Chem Phys , 1992 . 96 7904 - 7918.

Sun P, Yin Y, Li B, Chen T, Jin Q, Ding D. J Chem Phys , 2008 . 122 ( 1-8 ): 204905 .

Wang Z, Li B, Jin Q, Ding D, Shi A C. Macromol Theory Simul , 2008 . 17 86 - 102 . DOI:10.1002/(ISSN)1521-3919http://doi.org/10.1002/(ISSN)1521-3919 .

Xu Jihua(徐纪华), Jiang Run(蒋润), Yin Yuhua(尹玉华), Wang Zheng(王铮), Li Baohui(李宝会). Acta Polymerica Sinica(高分子学报) , 2013 . ( 10 ): 1277 - 1284.

Wang Yingying(王英英), Ma Jiani(麻家妮), Cui Jie(崔杰), Han Yuanyuan(韩媛媛), Jiang Wei(姜伟). Acta Polymerica Sinica(高分子学报) , 2018 . ( 8 ): 1116 - 1126.

Rabani E, Reichman D R, Geissler P L, Brus L E. Nature , 2003 . 426 271 - 274 . DOI:10.1038/nature02087http://doi.org/10.1038/nature02087 .

Yosef G, Rabani E. J Phys Chem B , 2006 . 110 20965 - 20972 . DOI:10.1021/jp063668uhttp://doi.org/10.1021/jp063668u .

Deng R, Li H, Liang F, Zhu J, Li B, Xie X, Yang Z. Macromolecules , 2015 . 48 5855 - 5860 . DOI:10.1021/acs.macromol.5b01261http://doi.org/10.1021/acs.macromol.5b01261 .

Deng R, Li H, Zhu J, Li B, Liang F, Jia F, Qu X, Yang Z. Macromolecules , 2016 . 49 1362 - 1368 . DOI:10.1021/acs.macromol.5b02507http://doi.org/10.1021/acs.macromol.5b02507 .

Hao Jinlong(郝金龙), Wang Zhan(汪湛), Wang Zheng(王铮), Yin Yuhua(尹玉华), Jiang Run(蒋润), Li Baohui(李宝会). Acta Polymerica Sinica(高分子学报) , 2017 . ( 11 ): 1841 - 1850.

Li C, Wang W, Wang X, Jiang H, Zhu J, Lin S. Eur Polym J , 2015 . 68 409 - 418 . DOI:10.1016/j.eurpolymj.2015.05.011http://doi.org/10.1016/j.eurpolymj.2015.05.011 .

Wang Z, Li B, Jin Q, Ding D, Shi A C. Macromol Theory Simul , 2008 . 17 301 - 312 . DOI:10.1002/mats.v17:6http://doi.org/10.1002/mats.v17:6 .

Huh J, Jo W H. Macromolecules , 2002 . 35 2413 - 2416 . DOI:10.1021/ma011431khttp://doi.org/10.1021/ma011431k .

更多指标>

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Structured Liquids: Design, Construction and Applications

Synthesis and Self-assembly of Asymmetric Molecular Brushes with Azobenzene-containing Side Chains

Preparation and Properties of Dopamine Modified Polydiacetylene Composite Thermochromic Material

Synthesis and Self-assembly Behavior of Porphyrin-based Polypeptides

Design and Preparation of Hydrophobic Silica Particles and Study on Modified Epoxy Resin

Related Author

No data

Related Institution

State Key Laboratory of Chemical Resource Engineering, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology

Department of Polymer Science and Engineering, University of Massachusetts, Amherst

Shanghai Key Laboratory of Advanced Polymeric Materials, School of Materials Science and Engineering, East China University of Science and Technology

College of Textile Science and Engineering, Jiangnan University

School of Materials Science and Engineering, East China University of Science and Technology

Postal code：100190
Tel：010-62588927 Email：gfzxb@iccas.ac.cn
Technical support is provided by Beijing Founder electronics co., LTD 京ICP备05002797号-8 京公网安备11010802024621
It is recommended to read the content of this site in Chrome&IE9+. Please switch to extreme mode in browser 360.
Cookies We use cookies to help provide and enhance our service and tailor content. By continuing, you agree to the use of cookies.

⁰