Dissipative particle dynamics simulation of gold nanoparticles stabilization by PEO-PPO-PEO block copolymer micelles
Dissipative particle dynamics simulation of gold nanoparticles stabilization by PEO-PPO-PEO block copolymer micelles
复制标题
PEO-PPO-PEO嵌段共聚物胶束稳定金纳米粒子的耗散粒子动力学模拟
DOI：
10.1007/s00396-007-1721-x
复制
发表时间：
2007-11-01
影响因子：
2.4
通讯作者：
Zheng, Lily
中科院分区：
文献类型：
--
作者：
Chen, Shu;Guo, Chen;Zheng, Lily
用耗散粒子动力学（DPD）模拟了金纳米粒子在聚环氧乙烷-聚环氧丙烷-聚环氧乙烷（PEO-PPO-PEO）嵌段共聚物胶束中的形成和稳定过程。在DPD模拟中，在金纳米颗粒形成的早期阶段实验观察到的初级金团簇被建模为金珠。结果表明，嵌段共聚物包裹金珠，在胶束内聚集成球形粒子，形成稳定的双层结构Pluronic-金胶体。增加Pluronic浓度、分子量和PPO嵌段长度导致形成更均匀和更稳定的金纳米颗粒。水珠的密度分布表明，胶束，特别是胶束核的疏水性，在稳定金纳米粒子发挥了重要作用。动力学过程表明，金纳米粒子的形成是由初级金团簇的聚集和嵌段共聚物胶束的稳定作用之间的竞争控制的。对金-共聚物-水体系的DPD模拟结果与前人的实验结果吻合较好，并能提供更多的微观结构信息。
Dissipative particle dynamics (DPD) was used to simulate the formation and stabilization of gold nanoparticles in poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) block copolymer micelles. Primary gold clusters that were experimentally observed in the early stage of gold nanoparticle formation were modeled as gold bead in DPD simulation. It showed that gold beads were wrapped by the block copolymer and aggregated into spherical particles inside the micelles and forming stable Pluronic-gold colloids with two-layer structures. Increasing Pluronic concentration, molecular weight, and PPO block length led to the formation of more uniform and more stable gold nanoparticles. Density profiles of water beads suggested that the micelles, especially the hydrophobicity of the micellar cores, played an important role in stabilizing gold nanoparticles. Dynamic process indicated that the formation of gold nanoparticles was controlled by the competition between aggregation of primary gold clusters and the stabilization by micelles of block copolymers.. The DPD simulation results of gold-copolymer-water system agree well with previous experiments, while more structure information on microscopic level could be provided.