以作用粒子中介之高分子鏈凝聚過程的幾何分析

本論文以分子動力模擬，研究聚合物分子鏈系統的凝聚過程與其受外加吸附粒子影響，對其中結構改變進行詳細的分析。此議題有助於了解以奈米顆粒加入蛋白質溶液中以影響蛋白質凝聚程序的實驗。在高韌度模型分子鏈系統中，次序性出現的過程是從鏈段間的部分對齊引導的短程排序開始，延伸到沿著主骨幹形成了遠程排序，最終形成柱狀結構。在外加吸附粒子出現的情況下，分子鏈由變形的骨架引導的有序對齊。短程排序如何被修改以及是否沿主骨幹進行更長程的排序，是我們有興趣的問題。在這項研究中，我們詳細分析各類徑向分佈、設計各種參數計算，以了解凝聚物近程結構變動的幾何特性。以此為基礎，進一步追蹤各系統隨時間演變之變化，幫助我們更進一步詳細理解其中凝聚過程與吸附過程交互影響的細節。

關鍵字

分子動力模擬；徑向分布函數；蛋白質凝聚；高分子聚合物

並列摘要

We study the aggregation process in systems of polymer chains and the effect of attached adduct particles. In this thesis, we carry out detailed analysis on the structural changes in the processes. Our study is useful to understand the experiments of protein solutions with nano-particle adduct. In systems of stiff polymer chains, the ordering is initiated by the segment-alignment between individual chains and followed by the extension of alignment along the backbones, eventually to form bundled stuctures. It is interesting to know how the deformation of the backbones caused by the attached particles, would conduct the alignment and ordering. In our study, we investigate various kinds of radial distribution functions and define parameters to find the local geometric characters of aggregated clusters. Based on the analysis, we track on the time evolutions of the systems and understand the mutual interplays between the process of aggregation and that of particle attachment.