纳米粒子嫁接嵌段共聚物体系的自组装模拟研究

基于非格点模型,结合自洽场理论中的能量表达式,运用蒙特卡洛模拟方法对嫁接有嵌段共聚物的纳米粒子进行自组装模拟研究。每一个纳米粒子表面上嫁接有多条相同性质的AB嵌段共聚物,其中组分之间存在一定的相互作用。通过改变组分之间的相互作用来对纳米粒子-嵌段共聚物体系的自组装结构进行研究。通过模拟发现:当一个纳米粒子-嵌段共聚物体系只存在A-B组分相互排斥作用时,其纳米粒子-嵌段共聚物中的A组分与B组分相分离,若同时还存在A-A(B-B)组分相互吸引作用时,其A-A(B-B)组分会相融合。同时还发现随着纳米粒子表面上的嵌段共聚物数量的减少,其嵌段共聚物黏附在纳米粒子表面的现象越明显。还研究了两个纳米粒子-嵌段共聚物体系的自组装模拟,并对其体系受两个纳米粒子之间距离的影响进行了研究。通过上述研究模拟发现,纳米粒子-嵌段共聚物的相结构以及其"最适"稳定态受组分之间的相互作用势和纳米粒子之间的距离的影响。

The self-assemble simulation of Nanoparticle/block-copolymer system

We used the Monte Carlo method and Combined with the expression of energy for field theory to simulation the Nanoparticle/block-copolymer of the block copolymer grafted on nanoparticle in the Non-lattice system. Every Nanoparticle surface grafted many AB block copolymer in the Nanoparticle-block-copolymer system, and Study the Structure of Nanoparticle-block-copolymer by change the interaction of the segments. After the simulation we can discover: the A segments and B segments will have phase separation when only exists the mutual repulsion of A and B segments in the nanoparticle-block copolymers system; when the same segments exist the attractive interaction the same segments will fusion, and with the decrease of the number of block copolymer on the surface of the nanoparticle, the adhesion of the block copolymer on the surface of the nanoparticle is more apparent. For the two nanoparticle-block copolymers system, we studied the Structure of the nanoparticle-block copolymer influenced by the distance of two nanoparticles. Also we found the optimum steady-state structure effect by the distance of Nanoparticles in the Nanoparticle-block copolymer system.