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首页> 外文期刊>The Journal of Chemical Physics >Scattering function of semiflexible polymer chains under good solvent conditions
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Scattering function of semiflexible polymer chains under good solvent conditions

机译:半柔性聚合物链在良好溶剂条件下的散射功能

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摘要

Using the pruned-enriched Rosenbluth Monte Carlo algorithm, the scattering functions of semiflexible macromolecules in dilute solution under good solvent conditions are estimated both in d 2 and d 3 dimensions, considering also the effect of stretching forces. Using self-avoiding walks of up to N 25 600 steps on the square and simple cubic lattices, variable chain stiffness is modeled by introducing an energy penalty ε _b for chain bending; varying q _b exp (-ε _bk _BT) from q _b 1 (completely flexible chains) to q _b 0.005, the persistence length can be varied over two orders of magnitude. For unstretched semiflexible chains, we test the applicability of the Kratky-Porod worm-like chain model to describe the scattering function and discuss methods for extracting persistence length estimates from scattering. While in d 2 the direct crossover from rod-like chains to self-avoiding walks invalidates the Kratky-Porod description, it holds in d 3 for stiff chains if the number of Kuhn segments n _K does not exceed a limiting value n _K ~* (which depends on the persistence length). For stretched chains, the Pincus blob size enters as a further characteristic length scale. The anisotropy of the scattering is well described by the modified Debye function, if the actual observed chain extension X (end-to-end distance in the direction of the force) as well as the corresponding longitudinal and transverse linear dimensions X ~2 - X ~2, R _(g,τ) ~2 are used.
机译:使用修剪后的Rosenbluth蒙特卡洛算法,可以在d 2和d 3维度上估算在良好溶剂条件下半柔性大分子在稀溶液中的散射函数,同时还要考虑拉伸力的影响。在正方形和简单立方晶格上使用多达N 25 600台阶的自回避步长,通过引入能量损失ε_b进行链弯曲来对可变链刚度建模。将q _b exp(-ε_bk _BT)从q _b 1(完全柔性链)更改为q _b 0.005,则持久长度可以在两个数量级上变化。对于未拉伸的半柔性链,我们测试了Kratky-Porod蠕虫状链模型来描述散射函数的适用性,并讨论了从散射中提取持久性长度估计值的方法。虽然在d 2中从杆状链到自动避开步道的直接交叉使Kratky-Porod描述无效,但如果Kuhn分段的数量n _K不超过极限值n _K〜*,则对于刚性链在d 3中成立。 (取决于持久性长度)。对于拉伸的链,Pincus Blob大小将作为进一步的特征长度尺度输入。如果实际观察到的链扩展X(力方向上的端到端距离)以及相应的纵向和横向线性尺寸X〜2- X,则通过改进的Debye函数可以很好地描述散射的各向异性〜2,使用R _(g,τ)〜2。

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