嵌段共聚物多隔段胶束的耗散粒子动力学研究
摘要
两亲性嵌段共聚物能够在选择性溶剂中自组装成胶束。最近,多隔段胶束这一新型胶束备受人们关注。该种胶束具有一个水溶性的壳和微相分隔的憎水内核,独特的内部结构和新奇的形貌使得其在药物传输和纳米技术等方面具有广泛的应用价值。在本文中,我们采用计算机模拟的方法,研究了在溶液中嵌段共聚物混合体系自组装成多隔段混合胶束的行为。主要结论为:
(1)采用耗散粒子动力学(DPD)方法,研究了星形和线形三嵌段共聚物混合体系中,混合比例对多隔段胶束的影响。模拟表明:共聚物间的混合比例是一项影响胶束最终形貌的重要因素,通过混合比例的小幅度调整,便形成了一系列具有全新形貌或结构的多隔段混合胶束。
(2)在分子水平上追踪了多隔段混合胶束的形成动力学演化过程。发现采用不同的混合策略可以导致不同的胶束形成路径,对胶束体系达到平衡所需的时间也有影响。在模拟中发现了具有环/齿轮嵌套结构憎水核的环状多隔段胶束的两种形成机理:圆柱状胶束的弯曲闭合和饼状胶束的中间穿孔。不同的初始混合状态改变了混合胶束的形成路径,虽然胶束最终的大体形貌几乎没受到什么影响,但胶束的微细结构却有差异。
(3)系统地研究了三嵌段共聚物混合体系中嵌段序列、嵌段比例、嵌段长度、分子构造等各种参数对多隔段混合胶束的影响,得到了利用这些参数对胶束进行形貌和结构控制的一些规律性结论。模拟结果表明:将多嵌段共聚物进行混合是控制多隔段胶束外在形貌和内部结构的一种有效手段。混合体系中,嵌段共聚物的嵌段序列、嵌段比例、嵌段长度和共聚物分子构造都对最终的胶束形貌和结构有着很大的影响。通过改变二元体系中某一组分的这些结构参数,来自不同组分的成核嵌段的混合程度、相对距离和参与成核的程度均可随之调整。从而得到了具有可调微区排列和大小尺寸的混合胶束。
(4)讨论了星形和线形三嵌段共聚物混合体系在稀溶液中的扩散动力学,从分子水平上阐明了这些共聚物链自组装的动力学过程。结果显示:在混合体系中通过不同共聚物链的协同自组装获得混合胶束时,嵌段比例、嵌段长度和分子量对共聚物混和物的扩散速率都有很大的影响。通过改变这些特征参数,两种共聚物链在溶液中的扩散速率的差异会得到调控,进而影响体系中混合胶束或纯胶束的形成。此外,利用星形与线形共聚物对分子量的不同依赖程度,可对两种共聚物链的相对扩散速率进行控制。
Amphiphilic block copolymers can self-assemble into micelles in a selective solvent. Recently, multicompartment micelles have received great attention, which are composed of a water-soluble shell and a microphase-segregated hydrophobic core. Due to their novel morphologies and interesting structures, multicompartment micelles may find potential applications in drug delivery and nanotechnology. In this work, computer simulation is applied to study the self-assembly of mixed micelles from block copolymer blends in solution. The main results obtained are:
(1) Dissipative particle dynamics simulations are performed on multicompartment micelles formed by blending star and linear triblock copolymers, in which the influence of blending ratio is discussed. The simulation confirms that the blending ratio is an important influencing factor on the morphology of mixed micelles. A slight change in the blending ratio can produce various mixed micelles with new morphologies and structures.
(2) The dynamic processes of the formation of novel mixed multicompartment micelles are traced at the molecular level. The results demonstrate that different blending options lead to different formation pathways of mixed micelles and different time scale to reach the equilibration of the self-assembly system. Two possible evolution mechanisms of a multicompartment micelle with a ring/cogwheel core are identified, large cylindrical micelle curling then closing up and disc-like micelle perforation. The initial mixing state may have little effects on the final morphology; however, the fine structure can be affected to some extent.
(3) The effects of block sequence, block ratio, block length as well as chain architecture on mixed multicompartment micelles are investigated systematically, and the knowledge of the morphology and structure control of micelle are obtained. The DPD simulation results show that blending of copolymers is an effective way to control the morphology and inner structure of multicompartment micelles, and block sequence, block ratio, chain architecture and block length all have large effects. By changing these parameters, different domain arrangement, mixed degree, relative distance, degree of participation and extensibility of two triblock copolymers in hydrophobic core can be tuned, and diverse morphologies of mixed micelles with alterable domain arrangements and overall size can be obtained.
(4) Diffusion dynamics of star and linear polymer blends in dilute solution is studied. The dynamic processes are elucidated at the molecular level by tracing the trajectories of different kinds of copolymer chains. When mixed micelles are formed from the cooperative self-assembly of copolymer blends, the diffusivities of star and linear triblock copolymer chains are influenced greatly upon changing block ratio, block length and molecular weights, leading to evolution control in multicompartment micelles formation. By changing these factors, the diffusivity differences between star and linear copolymers can be tuned, and thus influence the formation of mixed or pure aggregates and the fraction of two kinds of copolymers incorporated in one aggregate; the relative diffusivities of star and linear triblock copolymers can be tuned due to their different molecular weight dependency.
(1)采用耗散粒子动力学(DPD)方法,研究了星形和线形三嵌段共聚物混合体系中,混合比例对多隔段胶束的影响。模拟表明:共聚物间的混合比例是一项影响胶束最终形貌的重要因素,通过混合比例的小幅度调整,便形成了一系列具有全新形貌或结构的多隔段混合胶束。
(2)在分子水平上追踪了多隔段混合胶束的形成动力学演化过程。发现采用不同的混合策略可以导致不同的胶束形成路径,对胶束体系达到平衡所需的时间也有影响。在模拟中发现了具有环/齿轮嵌套结构憎水核的环状多隔段胶束的两种形成机理:圆柱状胶束的弯曲闭合和饼状胶束的中间穿孔。不同的初始混合状态改变了混合胶束的形成路径,虽然胶束最终的大体形貌几乎没受到什么影响,但胶束的微细结构却有差异。
(3)系统地研究了三嵌段共聚物混合体系中嵌段序列、嵌段比例、嵌段长度、分子构造等各种参数对多隔段混合胶束的影响,得到了利用这些参数对胶束进行形貌和结构控制的一些规律性结论。模拟结果表明:将多嵌段共聚物进行混合是控制多隔段胶束外在形貌和内部结构的一种有效手段。混合体系中,嵌段共聚物的嵌段序列、嵌段比例、嵌段长度和共聚物分子构造都对最终的胶束形貌和结构有着很大的影响。通过改变二元体系中某一组分的这些结构参数,来自不同组分的成核嵌段的混合程度、相对距离和参与成核的程度均可随之调整。从而得到了具有可调微区排列和大小尺寸的混合胶束。
(4)讨论了星形和线形三嵌段共聚物混合体系在稀溶液中的扩散动力学,从分子水平上阐明了这些共聚物链自组装的动力学过程。结果显示:在混合体系中通过不同共聚物链的协同自组装获得混合胶束时,嵌段比例、嵌段长度和分子量对共聚物混和物的扩散速率都有很大的影响。通过改变这些特征参数,两种共聚物链在溶液中的扩散速率的差异会得到调控,进而影响体系中混合胶束或纯胶束的形成。此外,利用星形与线形共聚物对分子量的不同依赖程度,可对两种共聚物链的相对扩散速率进行控制。
Amphiphilic block copolymers can self-assemble into micelles in a selective solvent. Recently, multicompartment micelles have received great attention, which are composed of a water-soluble shell and a microphase-segregated hydrophobic core. Due to their novel morphologies and interesting structures, multicompartment micelles may find potential applications in drug delivery and nanotechnology. In this work, computer simulation is applied to study the self-assembly of mixed micelles from block copolymer blends in solution. The main results obtained are:
(1) Dissipative particle dynamics simulations are performed on multicompartment micelles formed by blending star and linear triblock copolymers, in which the influence of blending ratio is discussed. The simulation confirms that the blending ratio is an important influencing factor on the morphology of mixed micelles. A slight change in the blending ratio can produce various mixed micelles with new morphologies and structures.
(2) The dynamic processes of the formation of novel mixed multicompartment micelles are traced at the molecular level. The results demonstrate that different blending options lead to different formation pathways of mixed micelles and different time scale to reach the equilibration of the self-assembly system. Two possible evolution mechanisms of a multicompartment micelle with a ring/cogwheel core are identified, large cylindrical micelle curling then closing up and disc-like micelle perforation. The initial mixing state may have little effects on the final morphology; however, the fine structure can be affected to some extent.
(3) The effects of block sequence, block ratio, block length as well as chain architecture on mixed multicompartment micelles are investigated systematically, and the knowledge of the morphology and structure control of micelle are obtained. The DPD simulation results show that blending of copolymers is an effective way to control the morphology and inner structure of multicompartment micelles, and block sequence, block ratio, chain architecture and block length all have large effects. By changing these parameters, different domain arrangement, mixed degree, relative distance, degree of participation and extensibility of two triblock copolymers in hydrophobic core can be tuned, and diverse morphologies of mixed micelles with alterable domain arrangements and overall size can be obtained.
(4) Diffusion dynamics of star and linear polymer blends in dilute solution is studied. The dynamic processes are elucidated at the molecular level by tracing the trajectories of different kinds of copolymer chains. When mixed micelles are formed from the cooperative self-assembly of copolymer blends, the diffusivities of star and linear triblock copolymer chains are influenced greatly upon changing block ratio, block length and molecular weights, leading to evolution control in multicompartment micelles formation. By changing these factors, the diffusivity differences between star and linear copolymers can be tuned, and thus influence the formation of mixed or pure aggregates and the fraction of two kinds of copolymers incorporated in one aggregate; the relative diffusivities of star and linear triblock copolymers can be tuned due to their different molecular weight dependency.
引文
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