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arXiv 1503.01742cond-mat.softcond-mat.stat-mech
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三聚体自组装及流体相行为的计算研究

Computational Study of Trimer Self-Assembly and Fluid Phase Behavior

Harold W. Hatch, Jeetain Mittal, Vincent K. Shen

摘要:

采用平面直方图蒙特卡罗方法,确定了由一个中心吸引珠和两个排斥珠组成的三聚体颗粒的流体相图作为简单几何参数的函数。根据三聚体的状态和形状,得到了各种自组装结构,包括球形胶束状簇,细长簇和密集堆积的圆柱体。采用先进的模拟技术,以确定自组装结构和宏观相之间的过渡,使用热力学和结构的定义。颗粒几何形状的简单变化产生相行为的显著变化,范围从宏观流体相分离到分子尺度的自组装。在特殊情况下,自组装,拉长的集群和体相分离同时发生。我们的工作表明,调整粒子形状和相互作用可以产生具有受控结构的超结构。

英文摘要:

The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures were obtained including spherical micelle-like clusters, elongated clusters and densely packed cylinders, depending on both the state conditions and shape of the trimer. Advanced simulation techniques were employed to determine transitions between self-assembled structures and macro- scopic phases using thermodynamic and structural definitions. Simple changes in particle geometry yield dramatic changes in phase behavior, ranging from macroscopic fluid phase separation to molecular-scale self- assembly. In special cases, both self-assembled, elongated clusters and bulk fluid phase separation occur simultaneously. Our work suggests that tuning particle shape and interactions can yield superstructures with controlled architecture.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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