Department of Chemical Engineering, University of Texas, Austin, Texas 78712, USA.
J Chem Phys. 2009 Dec 14;131(22):221102. doi: 10.1063/1.3267729.
Recent experimental results demonstrated that polymer grafted nanoparticles in solvents display self-assembly behavior similar to the microphase separation of block copolymers and other amphiphiles. We present a mean-field theory and complementary computer simulations to shed light on the parametric underpinnings of the experimental observations. Our theory suggests that such self-assembled structures occur most readily when the nanoparticle size is comparable to the radius of gyration of the polymer brush chains. Much smaller particle sizes are predicted to yield uniform particle dispersions, while larger particles are expected to agglomerate due to phase separation from the solvent. Selected aspects of our theoretical predictions are corroborated by computer simulations.
最近的实验结果表明，溶剂中的聚合物接枝纳米粒子表现出类似于嵌段共聚物和其他两亲物的微相分离的自组装行为。我们提出了一种平均场理论和互补的计算机模拟，以揭示实验观察的参数基础。我们的理论表明，当纳米粒子的尺寸与聚合物刷链的回转半径相当时，最容易发生这种自组装结构。预测更小的颗粒尺寸将产生均匀的颗粒分散，而更大的颗粒由于与溶剂的相分离而预计会聚集。我们的理论预测的某些方面得到了计算机模拟的证实。
