Institut für Theoretische Physik, Universität Leipzig , Postfach 100 920, D-04009 Leipzig, Germany.
J Phys Chem B. 2012 Aug 30;116(34):10379-86. doi: 10.1021/jp304844k. Epub 2012 Aug 15.
We analyze the structural formation of a polymer chain inside of an attractive sphere depending on the attraction strength. Our model is composed of a coarse-grained polymer and an attractive sphere potential. Within this frame, multicanonical Monte Carlo simulations are employed to identify the global minimum energies for a polymer chain interacting with the attractive inner wall of the sphere. Different compact structures are found with varying attraction strengths, among which are spherical, three/two, or monolayer. The conformational properties of these structures are presented.
我们分析了聚合物链在吸引力球内的结构形成，这取决于吸引力的强度。我们的模型由粗粒化聚合物和吸引力球势组成。在这个框架内，我们采用多正则蒙特卡罗模拟来确定与球的内吸引力壁相互作用的聚合物链的全局最小能量。随着吸引力强度的变化，我们发现了不同的紧密结构，其中包括球形、三/二层或单层。我们给出了这些结构的构象性质。
