Monte Carlo Studies of Tethered Chains
Monte Carlo Studies of Tethered Chains
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DOI：
10.1002/polb.21878
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发表时间：
2009-12-15
影响因子：
--
通讯作者：
Anastasiadis, Spiros H.
中科院分区：
文献类型：
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作者：
Karaiskos, Emmanuel;Bitsanis, Ioannis A.;Anastasiadis, Spiros H.
蒙特卡罗计算机模拟已经对嫁接到硬墙上的端系链进行了模拟。这些链在非热溶剂、条件下被建模为立方晶格上的自回避链。模拟涵盖了广泛的链长度 N（100-1000，即分子量高达数十万）和锚定密度 sigma（2 x 10(-4) 至 0.4），以正确绘制相关参数空间。结果表明，减少的表面覆盖率 sigma* = sigma pi R-g(2) 是定量确定蘑菇、重叠蘑菇和刷子状态的最合适变量，其中 R-g 是溶液中游离链的回转半径。分析模拟数据以确定锚链的构象特征和形状，并将其与分析自洽场论的预测进行比较。理论预测的强拉伸极限仅在 sigma* > 8 时获得。 (C) 2009 Wiley periodicals, Inc J Polym Sci Part B Polym Phys 47 2449-2461, 2009
Monte Carlo computer simulations of end-tethered chains grafted onto a hard wall have been performed. The chains were modeled as self-avoiding chains on a cubic lattice at athermal solvent, conditions The simulations spanned a wide range of chain lengths, N (100-1000 i.e, up to molecular weights of a few hundred thousands), and anchoring densities, sigma (2 x 10(-4) to 0.4), to properly chart the relevant parameter space. It is shown that the reduced surface coverage sigma* = sigma pi R-g(2) is the most appropriate variable that, quantitatively determines the mushroom, overlapping mushroom and brush regimes, where R-g is the radius of gyration of a free chain in solution. The simulation data are analyzed to determine the conformational characteristics and shape of the anchored chains and to compare them with the predictions of the analytical self consistent field theory. The strong stretching limit of the theoretical predictions is obtained only for sigma* > 8. (C) 2009 Wiley Periodicals, Inc J Polym Sci Part B Polym Phys 47 2449-2461, 2009