Finite chain length effects on the coil–globule transition of stiff-chain macromolecules: A Monte Carlo simulation
Finite chain length effects on the coil–globule transition of stiff-chain macromolecules: A Monte Carlo simulation
复制标题
有限链长对硬链大分子线圈-球体转变的影响：蒙特卡罗模拟
DOI：
10.1063/1.477184
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发表时间：
1998
影响因子：
4.4
通讯作者：
K. Binder
中科院分区：
文献类型：
--
作者：
V. Ivanov;W. Paul;K. Binder
在键波动晶格模型的框架下，采用蒙特卡罗模拟方法研究了有限链长对刚性链大分子塌缩转变的影响。通过引入一个依赖于连续键之间角度的势来模拟链的可变刚度，我们在链上不是近邻的单体单元之间引入了一个额外的准lennard - jones势来模拟溶剂的质量。模拟了长度达200个单体单元的链。对于柔性情况，这些链足够长以确定θ-温度，但对于更高的刚度，我们在表观转变温度对刚度的依赖中显示系统效应。对于固定链长，我们确定了视相图，并给出了视过渡点和理想链长点作为刚度的函数。我们在我们的模型中报告了一个环形结构的出现，并通过局部…
We study the effect of finite chain length on the collapse transition of stiff-chain macromolecules by means of a Monte Carlo simulation within the framework of the bond fluctuation lattice model. Variable stiffness of the chains was modeled by introducing a potential depending on the angle between successive bonds and we introduced an additional quasi-Lennard-Jones potential between monomer units which are not nearest neighbors along the chain to model the quality of the solvent. Chains of length up to 200 monomer units were simulated. For the flexible case these chains are long enough to determine the θ-temperature, but for higher stiffnesses we show systematic effects in the dependence of the apparent transition temperature on the stiffness. For fixed chain lengths we determine apparent phase diagrams and give the apparent transition points and points of ideal chain size as a function of stiffness. We report on the occurrence of a toroidal structure in our model and characterize this structure by local...