The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes.
The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes.
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DOI：
10.1063/1.4921961
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发表时间：
2015-06
期刊：
影响因子：
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通讯作者：
Bo Zhang;B. Edwards
中科院分区：
文献类型：
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作者：
Bo Zhang;B. Edwards
自洽场理论和密度泛函理论的组合被用来检查的效果上的稳定，3-维平衡形态形成的二嵌段共聚物与拴系的纳米颗粒连接在两个嵌段之间或在一个嵌段的末端。对于中性颗粒以及有利于或不利于共聚物嵌段的那些，颗粒尺寸在二嵌段聚合物链的回转半径的十分之一到十分之四之间变化。相图的构建和分析的热力学图，以了解与分子水平的自组装过程的物理。观察到典型的形态，如层状，球状，圆柱形，回转状，和穿孔层状，与拴系颗粒的主要浓度区域受到颗粒尺寸和拴系位置，颗粒段的能量相互作用的强度，链长，和共聚物的回转半径的影响很大。模拟箱的大小上观察到的形态和系统热力学的影响也进行了研究，表明限制后的系统自组装过程中可能产生的影响。
A combination of self-consistent field theory and density functional theory was used to examine the effect of particle size on the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Particle size was varied between one and four tenths of the radius of gyration of the diblock polymer chain for neutral particles as well as those either favoring or disfavoring segments of the copolymer blocks. Phase diagrams were constructed and analyzed in terms of thermodynamic diagrams to understand the physics associated with the molecular-level self-assembly processes. Typical morphologies were observed, such as lamellar, spheroidal, cylindrical, gyroidal, and perforated lamellar, with the primary concentration region of the tethered particles being influenced heavily by particle size and tethering location, strength of the particle-segment energetic interactions, chain length, and copolymer radius of gyration. The effect of the simulation box size on the observed morphology and system thermodynamics was also investigated, indicating possible effects of confinement upon the system self-assembly processes.