嵌段共聚物在稀溶液中多级自组装行为的计算机模拟研究
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摘要
本论文利用粗粒化分子动力学（CGMD）方法，对嵌段共聚物的多级自组装行为进行模拟研究。首先研究了嵌段共聚物在不良溶剂中自组装形成具有良好对称性的纳米补丁粒子，并进一步利用不同交联度的补丁粒子在选择性溶剂中自组装形成三维网络结构及双连续膜结构，另外我们还研究了具有不同拓扑结构的两亲性嵌段共聚物在选择性溶剂中自组装形成花状胶束、桥状胶束、核壳状胶束等结构的过程。
我们从一条嵌段共聚物链出发，提出一种简单且准确的制备补丁粒子的方法，这个方法可以克服目前“由上而下”（top-down）加工补丁粒子方法的限制。我们所得到的补丁粒子的尺寸在7-17纳米之间，并且具有良好且可控的对称性，例如带有一个补丁（具有C_(∞v)对称性）、二个补丁（具有D_(∞h)对称性）、三个补丁（具有D_(3h)对称性）和四个补丁（具有T_d对称性）的粒子等。本工作建议了一种“由下而上”（bottom-up）通过控制链长及溶液性质，一步实现制备具有可控对称性纳米补丁粒子的方法。
我们进一步研究了双补丁粒子在选择性溶剂的自组装行为。补丁粒子的刚性和形变性是影响其自组装结构的重要因素，而其刚性和形变性可以通过改变补丁粒子内部的交联度进行控制。当溶剂对于补丁部分为不良溶剂而对于主体部分为良溶剂时，较高交联度下会形成三维网络结构，较低交联度下会形成短的线状结构；当溶剂对于补丁部分为良溶剂而对于主体部分为不良溶剂时，较低交联度下会形成双连续膜结构，较高交联度下会形成彼此连接的聚集体结构。
此外，我们还研究具有不同拓扑结构的两亲性嵌段共聚物在选择性溶剂中的自组装情况。对于线型链，主要研究了溶剂条件以及链的刚性对具有不同组分比例的短链嵌段共聚物自组装结构的影响。当溶剂对于疏水嵌段为不良溶剂时，可以观察到花状胶束的出现；当链刚性比较大时，更倾向于形成桥状胶束；疏水嵌段的组分比例比较大时，我们更容易得到更多有序的自组装结构。同时我们也研究了链长对柔性嵌段共聚物链自组装的影响，随着链长的增加我们可以很容易看到单花状胶束到多花状胶束的转化。这些胶束可以作为预自组装结构，进而通过进一步自组装得到更多的多级自组装结构。对于接枝链，除了上述内容，我们还研究了改变溶剂选择性对自组装结构的影响，并得到了核壳状胶束和束状结构等。
We study the hierarchical self-assembly of multiblock copolymer viacoarse-grained molecular dynamics (CGMD) simulations. Well-defined patchynanoparticles are obtained by the self-assembly of single multiblock copolymerchain in solvent bad for both components. Three-dimensional network andbicontinuous membrane structures are observed for two-patch particles withdifferent cross-linking densities in selective solvent. We also study theself-assembly of an amphiphilic multiblock copolymer with different topologiesand observe the formation of flower-like, bridge, core-shell micelles, and so on.
By using computer simulations, we propose a simple and rationalbottom-up method, which has great potential to overcome the size limitationsand processing restrictions of the current "top-down" processes, to fabricate7–17nm patchy particles via self-assembly of a multiblock copolymer in onestep by simply controlling the chain length and solvent properties. The patchyparticles possess controllable patch symmetries: We observe, such as one-patchparticle with C_(∞v) symmetry, two-patch particle with D_(∞h) symmetry,three-patch particle with D_(3h) symmetry, and four-patch particle with T_dsymmetry.
The influence of deformability of patchy particles on their self-assemblybehavior is studied. The softness and the deformability of the patchy particlescan be controlled by varying the cross-linking densities in different parts of theparticles. The patchy particles in a solvent that is bad for patches but good forthe matrix form three-dimensional network structures at relatively highcross-linking densities, and form short thread-like structures for cross-linkingdensities are relatively low. For patchy particles in a solvent that is good forpatches but bad for the matrix, bicontinuous membrane structures are obtainedat relatively low cross-linking densities, and inter-connected clusters can be observed when cross-linking densities are relatively high.
We study the influence of solvent condition and the chain backbonestiffness of amphiphilic multiblock copolymer with different topologies inselective solvent on their self-assembly structures. For linear chain, variousinteresting structures, such as flower micelles and bridge structures are observed.In general, stronger attractive interactions between hydrophobic beads arebenefit to form flower micelles, while semi-flexible chain is prone to formbridge structures, and high component ratio for the hydrophobic beads favorslarge structural region in phase diagram. A single to multiflower transitionhappens with increasing the chain length, while well-defined homogeneousmulticompartment wormlike micelles are obtained from the pre-assemblystructure of the flower micelles in solvent bad for both components. For graftedchain, core-shell micelles and bunchy-like structures can be observed when wechange the selectivity of the solvent.
我们从一条嵌段共聚物链出发，提出一种简单且准确的制备补丁粒子的方法，这个方法可以克服目前“由上而下”（top-down）加工补丁粒子方法的限制。我们所得到的补丁粒子的尺寸在7-17纳米之间，并且具有良好且可控的对称性，例如带有一个补丁（具有C_(∞v)对称性）、二个补丁（具有D_(∞h)对称性）、三个补丁（具有D_(3h)对称性）和四个补丁（具有T_d对称性）的粒子等。本工作建议了一种“由下而上”（bottom-up）通过控制链长及溶液性质，一步实现制备具有可控对称性纳米补丁粒子的方法。
我们进一步研究了双补丁粒子在选择性溶剂的自组装行为。补丁粒子的刚性和形变性是影响其自组装结构的重要因素，而其刚性和形变性可以通过改变补丁粒子内部的交联度进行控制。当溶剂对于补丁部分为不良溶剂而对于主体部分为良溶剂时，较高交联度下会形成三维网络结构，较低交联度下会形成短的线状结构；当溶剂对于补丁部分为良溶剂而对于主体部分为不良溶剂时，较低交联度下会形成双连续膜结构，较高交联度下会形成彼此连接的聚集体结构。
此外，我们还研究具有不同拓扑结构的两亲性嵌段共聚物在选择性溶剂中的自组装情况。对于线型链，主要研究了溶剂条件以及链的刚性对具有不同组分比例的短链嵌段共聚物自组装结构的影响。当溶剂对于疏水嵌段为不良溶剂时，可以观察到花状胶束的出现；当链刚性比较大时，更倾向于形成桥状胶束；疏水嵌段的组分比例比较大时，我们更容易得到更多有序的自组装结构。同时我们也研究了链长对柔性嵌段共聚物链自组装的影响，随着链长的增加我们可以很容易看到单花状胶束到多花状胶束的转化。这些胶束可以作为预自组装结构，进而通过进一步自组装得到更多的多级自组装结构。对于接枝链，除了上述内容，我们还研究了改变溶剂选择性对自组装结构的影响，并得到了核壳状胶束和束状结构等。
We study the hierarchical self-assembly of multiblock copolymer viacoarse-grained molecular dynamics (CGMD) simulations. Well-defined patchynanoparticles are obtained by the self-assembly of single multiblock copolymerchain in solvent bad for both components. Three-dimensional network andbicontinuous membrane structures are observed for two-patch particles withdifferent cross-linking densities in selective solvent. We also study theself-assembly of an amphiphilic multiblock copolymer with different topologiesand observe the formation of flower-like, bridge, core-shell micelles, and so on.
By using computer simulations, we propose a simple and rationalbottom-up method, which has great potential to overcome the size limitationsand processing restrictions of the current "top-down" processes, to fabricate7–17nm patchy particles via self-assembly of a multiblock copolymer in onestep by simply controlling the chain length and solvent properties. The patchyparticles possess controllable patch symmetries: We observe, such as one-patchparticle with C_(∞v) symmetry, two-patch particle with D_(∞h) symmetry,three-patch particle with D_(3h) symmetry, and four-patch particle with T_dsymmetry.
The influence of deformability of patchy particles on their self-assemblybehavior is studied. The softness and the deformability of the patchy particlescan be controlled by varying the cross-linking densities in different parts of theparticles. The patchy particles in a solvent that is bad for patches but good forthe matrix form three-dimensional network structures at relatively highcross-linking densities, and form short thread-like structures for cross-linkingdensities are relatively low. For patchy particles in a solvent that is good forpatches but bad for the matrix, bicontinuous membrane structures are obtainedat relatively low cross-linking densities, and inter-connected clusters can be observed when cross-linking densities are relatively high.
We study the influence of solvent condition and the chain backbonestiffness of amphiphilic multiblock copolymer with different topologies inselective solvent on their self-assembly structures. For linear chain, variousinteresting structures, such as flower micelles and bridge structures are observed.In general, stronger attractive interactions between hydrophobic beads arebenefit to form flower micelles, while semi-flexible chain is prone to formbridge structures, and high component ratio for the hydrophobic beads favorslarge structural region in phase diagram. A single to multiflower transitionhappens with increasing the chain length, while well-defined homogeneousmulticompartment wormlike micelles are obtained from the pre-assemblystructure of the flower micelles in solvent bad for both components. For graftedchain, core-shell micelles and bunchy-like structures can be observed when wechange the selectivity of the solvent.
引文
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