纳米颗粒界面吸附及自组装非平衡动力学特性

纳米颗粒在相界面上的吸附及自组装是广泛存在于水净化、微胶囊包裹、太阳能光催化制氢和等离激元共振太阳能电池等领域的物理过程。目前，对控制纳米颗粒吸附及自组装过程的纳尺度效应的认识十分有限，使得最新研究发现的两个挑战性难题得不到有效解决：（1）纳米颗粒吸附过程出现“能量壁垒”来源不清楚（2）纳米颗粒界面自组装二维构型的预测和调控机理不清晰。针对这个现状，本项目采用直接数值模拟跨尺度模型，该模型中关键源项来源于对线张力、钉扎力、对称性破缺分离压力、横向毛细力和分子热运动力等纳尺度效应的分子模拟和介观模拟，对关键纳尺度效应描述精确，保证直接数值模型符合物理机理。开展三个方面的研究内容：（1）单颗粒吸附非平衡动力学特性研究，（2）多颗粒吸附非平衡动力学特性研究，（3）颗粒相界面自组装非平衡动力学特性及空间构型的研究。研究结果对获得最优配位数和分形维数的纳米颗粒自组装体具有重要的学术价值和指导意义

Nanoparticle adsorbtion and self-assembly possess extensive applications involving water purificaiton, microencapsulation, material fabricaiton, solar cataliytic hydrogeneration and surface plasmon solar cells. The appreciation for nanoscale effcts on nanoparticle adsorbtion and self-assembly need to be widened and deepened. The limited knowledge on this subject arises two challenges: how to avoid energy barrier and how to pridect and tune the two dimensional pattern of the nanoparticle self-assembly. The project proposes direct numerical simulation (DNS), in which the key source terms comes from the molecular/meso simulation for line tension, pinning effect, symmetry breaking disjoining pressure, lateral capillary force and Brownian force. The accurate describtion of series of nanoscale effects ensure the DNS model reflect their physics. Three research aspects are proposed: (1) characteristics of non-equilibruim dynamics for single particle, (2) characteristics of non-equilibruim dynamics for multi particles, (3)characteristics of non-equilibruim dynamics for particle self-assembly and patterns.The potential results provide guidance for optimizing the nanoparticle self-assembly pattern with optimized coordination numbers and fractal dimentions.