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首页> 外文期刊>Macromolecular theory and simulations >Structures of stiff macromolecules of finite chain length near the coil-globule transition: A Monte Carlo simulation
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Structures of stiff macromolecules of finite chain length near the coil-globule transition: A Monte Carlo simulation

机译：线圈-小球过渡附近有限链长的刚性大分子结构：蒙特卡洛模拟

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Full Paper: Using a coarse-grained model of a semiflexible macromolecule, the equilibrium shapes of the chain have been studied varying both the temperature and the chain stiffness. We have applied Monte Carlo techniques using the bond fluctuation model for st chain length of N = 80 effective monomers, and two different types of interactions: a potential depending on the angle between successive bonds along the chain to control the chain stiffness, and an attractive interaction between non-bonded effective monomers to model variable solvent quality. In a diagram of states where chain stiffness and inverse temperature an used as variables, we fmd regions where the chain exists as coil, as spherical globule, and as toroidal globule, respectively. Some of these regions are not limited by sharply defined boundaries, but rather wide two-state coexistence regions occur in between them, where also intermediate metastable structures (such as rods and disks) occur Recording histograms of energy, orientational order parameters, etc., which exhibit a two-peak structure in the two-state coexistence regions, we perform a subensemble analysis of the individual structures corresponding to these peaks. [References: 52]
机译：全文：使用半柔性大分子的粗粒度模型，研究了链的平衡形状，该链的平衡形状随温度和链刚度的变化而变化。我们已经应用了基于键涨落模型的Monte Carlo技术对N = 80个有效单体的st链长度以及两种不同类型的相互作用进行了研究：一种电势取决于沿着链的连续键之间的角度以控制链的刚度，以及一种有吸引力的非键合有效单体之间的相互作用来模拟可变溶剂质量。在以链刚度和逆温度为变量的状态图中，我们找到链以线圈，球形小球和环形小球形式存在的区域。这些区域中的一些不受边界明确限制的限制，而是在它们之间出现了很宽的两态共存区域，其中还出现了中间亚稳态结构（例如棒和盘），记录了能量，方向顺序参数等的直方图，在两个状态的共存区域中表现出两峰结构，我们对与这些峰相对应的单个结构进行了整体分析。 [参考：52]

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