双亲纳米颗粒在选择性溶剂中的自组装行为：耗散粒子动力学模拟

doi:10.11949/j.issn.0438-1157.20180677

化工学报 ›› 2018, Vol. 69 ›› Issue (11): 4887-4895.DOI: 10.11949/j.issn.0438-1157.20180677

• 材料化学工程与纳米技术 • 上一篇下一篇

双亲纳米颗粒在选择性溶剂中的自组装行为：耗散粒子动力学模拟

郭浩^1,2, 宋先雨², 赵国林², 赵双良², 韩霞¹, 刘洪来^1,2

1. 华东理工大学化学与分子工程学院, 上海 200237;
2. 化学工程联合国家重点实验室, 华东理工大学, 上海 200237

收稿日期:2018-06-21 修回日期:2018-09-10 出版日期:2018-11-05 发布日期:2018-11-05
通讯作者: 韩霞
基金资助:
国家自然科学基金项目（91534103）；中国石油科技创新基金项目（2017D-5007-0204）。

Self-assembly behavior of amphiphilic nanoparticle in selective solvents: dissipative particle dynamics simulations

GUO Hao^1,2, SONG Xianyu², ZHAO Guolin², ZHAO Shuangliang², HAN Xia¹, LIU Honglai^1,2

1. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China

Received:2018-06-21 Revised:2018-09-10 Online:2018-11-05 Published:2018-11-05
Supported by:
supported by the National Natural Science Foundation of China (91534103) and PetroChina Innovation Foundation (2017D-5007-0204).

摘要/Abstract

摘要：

接枝聚合物纳米颗粒在构筑多级功能性纳米材料方面具有很大潜力，但其在选择性溶剂中自组装相图却鲜见报道。利用耗散粒子动力学模拟研究了溶剂选择性、接枝聚合物链长度以及亲水、疏水聚合物链比例等因素对双亲纳米颗粒自组装行为的影响，并绘制了自组装形态相图。结果显示，随着浓度的增大，双亲纳米颗粒逐渐自组装成球状、棒状、二维膜、纳米膜孔等丰富纳米结构。不仅如此，溶剂与亲水、疏水聚合物相容性差异较小时（a_S-HL=40k_BT/R_c，a_S-HB=50k_BT/R_c），双亲纳米颗粒自组装形成层状纳米结构，在较高浓度时，形成规则的多孔网络结构。研究发现，双亲纳米颗粒浓度和接枝聚合物的链长以及亲水、疏水聚合物链比例是调控双亲纳米颗粒自组装形态的关键因素。鉴于双亲纳米颗粒丰富的自组装行为，它在气体分离、检测、载药、催化剂载体等领域有着很大的潜在应用价值。

关键词: 纳米粒子, 耗散粒子动力学, 模拟, 自组装, 溶剂

Abstract:

The dissipative particle dynamics (DPD) simulations were performed to study the self-assembly behavior of amphiphilic nanoparticles in selective solvents. The effects of various parameters, including solvent selectivity, the length of grafting polymers and the grafting ratio of hydrophilic polymer to hydrophobic polymer, were studied. Then, the phase diagram of self-assembled morphology was constructed. A rich variety of morphologies, ranging from spherical aggregates, rod-like aggregates, two-dimensional membrane, and nanopore membrane were obtained as increasing the concentration of amphiphilic nanoparticles. Furthermore, the amphiphilic nanoparticles tend to self-assemble into the layered nano-aggregates when the solvent quality is poor (i.e.,a_S-HL=40k_BT/R_c, a_S-HB=50×k_BT/R_c), and the porous networked aggregates were observed at high concentration of amphiphilic nanoparticles. The simulation results also revealed that the self-assembled aggregates are largely controlled by the concentration of amphiphilic nanoparticles and the ratios of grafting hydrophilic polymers to grafting hydrophobic polymers. In view of the rich self-assembly behavior of the parental nanoparticles, it has great potential application value in gas separation, detection, drug loading, catalyst carrier and other fields.

Key words: nanoparticles, dissipative particle dynamics, simulation, self-assembly, solvent

中图分类号:

O641

郭浩, 宋先雨, 赵国林, 赵双良, 韩霞, 刘洪来. 双亲纳米颗粒在选择性溶剂中的自组装行为：耗散粒子动力学模拟[J]. 化工学报, 2018, 69(11): 4887-4895.

GUO Hao, SONG Xianyu, ZHAO Guolin, ZHAO Shuangliang, HAN Xia, LIU Honglai. Self-assembly behavior of amphiphilic nanoparticle in selective solvents: dissipative particle dynamics simulations[J]. CIESC Journal, 2018, 69(11): 4887-4895.

参考文献 36

[1]	KABANOV A V, KABANOV V A, YU K, et al. Soluble stoichiometric complexes from poly(N-ethyl-4-vinylpyridinium) cations and poly(ethylene oxide)-block-polymethacrylate anions[J]. Macromolecules, 1996, 29(21):6797-6802.
[2]	ZHANG L, EISENBERG A. Multiple morphologies of "Crew-Cut" aggregates of polystyrene-b-poly(acrylic acid) block copolymers[J]. Science, 1995, 268(5218):1728-1731.
[3]	DAG A, ZHAO J, STENZEL M H. Origami with ABC triblock terpolymers based on glycopolymers:creation of virus-like morphologies[J]. ACS Macro Letters, 2015, 4(5):579-583.
[4]	DAN M, HUO F, XIAO X, et al. Temperature-sensitive nanoparticle-to-vesicle transition of ABC triblock copolymer corona-shell-core nanoparticles synthesized by seeded dispersion RAFT polymerization[J]. Macromolecules, 2014, 47(4):1360-1370.
[5]	WANG L, HUANG H, HE T. ABC triblock terpolymer self-assembled core-shell-corona nanotubes with high aspect ratios[J]. Macromolecular Rapid Communications, 2014, 35(16):1387-1396.
[6]	XU J, WANG K, LI J, et al. ABC triblock copolymer particles with tunable shape and internal structure through 3D confined assembly[J]. Macromolecules, 2015, 48(8):2628-2636.
[7]	郭泓雨, 崔洁铭, 孙德林, 等. 温敏性两亲嵌段共聚物相行为的耗散粒子动力学模拟[J]. 化工学报, 2012, 63(11):3707-3715. GUO H Y, CUI J M, SUN D L, et al. Dissipative particle dynamics simulation on phase behavior of thermo-responsive amphiphilic copolymer PCL-PNIPAM-PCL[J]. CIESC Journal, 2012, 63(11):3707-3715.
[8]	苏运祥, 全学波, 闵文凤, 等. PAMAM树状大分子负载和释放阿霉素的耗散粒子动力学模拟[J]. 化工学报, 2017, 68(5):1757-1766. SU Y X, QUAN X B, MIN W F, et al. Dissipative particle dynamics simulations on loading and release of doxorubicin by PAMAM dendrimers[J]. CIESC Journal, 2014, 68(5):1757-1766.
[9]	MA S, HU Y, WANG R. Amphiphilic block copolymer aided design of hybrid assemblies of nanoparticles:nanowire, nanoring, and nanocluster[J]. Macromolecules, 2016, 49(9):3535-3541.
[10]	MAI Y, EISENBERG A. Selective localization of preformed nanoparticles in morphologically controllable block copolymer aggregates in solution[J]. Accounts of Chemical Research, 2012, 45(10):1657-1666.
[11]	MAYE M M, NYKYPANCHUK D, CUISINIER M, et al. Stepwise surface encoding for high-throughput assembly of nanoclusters[J]. Nature Materials, 2009, 8(5):388-391.
[12]	WANG J, LI W, ZHU J. Encapsulation of inorganic nanoparticles into block copolymer micellar aggregates:strategies and precise localization of nanoparticles[J]. Polymer, 2014, 55(5):1079-1096.
[13]	DORENBOS G. Pore network design:DPD-Monte Carlo study of solvent diffusion dependence on side chain location[J]. Journal of Power Sources, 2014, 270(4):536-546.
[14]	MA S, QI D, XIAO M, et al. Controlling the localization of nanoparticles in assemblies of amphiphilic diblock copolymers[J]. Soft Matter, 2014, 10(45):9090-9097.
[15]	ESTRIDGE C E, JAYRAMAN A. Assembly of diblock copolymer functionalized spherical nanoparticles as a function of copolymer composition[J]. Journal of Chemical Physics, 2014, 140(14):144905-144918.
[16]	JAYRAMAN A, SCHWEIZER K S. Effective interactions, structure, and phase behavior of lightly tethered nanoparticles in polymer melts[J]. Macromolecules, 2008, 41(23):9430-9438.
[17]	MARTIN T B, JAYRAMAN A. Identifying the ideal characteristics of the grafted polymer chain length distribution for maximizing dispersion of polymer grafted nanoparticles in a polymer matrix[J]. Macromolecules, 2013, 46(22):9144-9150.
[18]	MARTIN T B, SEIFPOUR A, JAYRAMAN A. Assembly of copolymer functionalized nanoparticles:a Monte Carlo simulation study[J]. Soft Matter, 2011, 7(13):5952-5964.
[19]	NAIR N, JAYRAMAN A. Self-consistent PRISM theory-Monte Carlo simulation studies of copolymer grafted nanoparticles in a homopolymer matrix[J]. Macromolecules, 2010, 43(19):8251-8263.
[20]	SHI K H, CHENG L, BAI Z, et al. Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants[J]. Chemical Engineering Science, 2015, 122:185-196.
[21]	SONG X, ZHAO S, FANG S, et al. Mesoscopic simulations of adsorption and association of PEO-PPO-PEO triblock copolymers on a hydrophobic surface:from mushroom hemisphere to rectangle brush[J]. Langmuir, 2016, 32(44):11375-11385.
[22]	DONG J, LI J, ZHOU J. Interfacial and phase transfer behaviors of polymer brush grafted amphiphilic nanoparticles:a computer simulation study[J]. Langmuir, 2014, 30(19):5599-5608.
[23]	HAO L, LIN L, ZHOU J. pH-responsive zwitterionic copolymer DHA-PBLG-PCB for targeted drug delivery:a computer simulation study[J]. Langmuir, 2018, DOI:10.1021/acs.langmuir.8b00626.
[24]	LIAO M, LIU H, GUO H, et al. Mesoscopic structures of poly(carboxybetaine) block copolymer and poly-(ethylene glycol) block copolymer in solutions[J]. Langmuir, 2017, 33(30):7575-7582.
[25]	PAN W, CASWELL B, KARNIADAKIS G E. Rheology, microstructure and migration in brownian colloidal suspensions[J]. Langmuir, 2010, 26(1):133-142.
[26]	GROOT R D, WARREN P B. Dissipative particle dynamics:bridging the gap between atomistic and mesoscopic simulation[J]. Journal of Chemical Physics, 1997, 107(11):4423-4435.
[27]	GROOT R D, MADDEN T J. Dynamic simulation of diblock copolymer microphase separation[J]. Journal of Chemical Physics, 1998, 108(20):8713-8724.
[28]	XIANG W, ZHAO S, SONG X, et al. Amphiphilic nanosheet self-assembly at the water/oil interface:computer simulations[J]. Physical Chemistry Chemical Physics, 2017, 19(11):7576-7586.
[29]	RUIZ M Y, MULLINS O C. Coarse-grained molecular simulations to investigate asphaltenes at the oil-water interface[J]. Energy & Fuels, 2015, 29(3):1597-1609.
[30]	SONG X Y, GUO H, TAO J B, et al. Design of tunable-size 2D nanopore membranes from self-assembled amphiphilic nanosheets using dissipative particle dynamics simulations[J]. Chemical Engineering Science, 2018, 189:75-83.
[31]	Materials Studio[CP]. BIOVIA, San Diego California, USA. 2014.
[32]	LOMBARDO D, KISELEV M A, MAGAZU S, et al. Amphiphiles self-assembly:basic concepts and future perspectives of supramolecular approaches[J]. Advances in Condensed Matter Physics, 2015, 2015(11):1-22.
[33]	HU J M, TAO W, GUOYING Z, et al. Efficient synthesis of single gold nanoparticle hybrid amphiphilic triblock copolymers and their controlled self-assembly[J]. Journal of American Chemical Society, 2012, 134(18):7624-7637.
[34]	TAN H N, YU C Y, LU Z Y, et al. A dissipative particle dynamics simulation study on phase diagram for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents[J]. Soft Matter, 2017, 13(36):6178-6188.
[35]	CHEN H Y, RUCKENSTEIN E. Self-assembly of pi-shaped copolymers[J]. Soft Matter, 2012, 8(5):1327-1333.
[36]	BISWAL B P, CHAUDHARI H D, BANERJEE R, et al. Chemically stable covalent organic framework (COF)-polybenzimidazole hybrid membranes:enhanced gas separation through pore modulation[J]. Chemistry-A European Journal, 2016, 22(14):4695-4699.

双亲纳米颗粒在选择性溶剂中的自组装行为：耗散粒子动力学模拟

Self-assembly behavior of amphiphilic nanoparticle in selective solvents: dissipative particle dynamics simulations

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