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Statistics of polymer adsorption under shear flow

机译:剪切流下聚合物吸附的统计

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Using nonequilibrium Brownian dynamics computer simulations, we have investigated the steadystate statistics of a polymer chain under three different shear environments: (i) linear shear flow inthe bulk (no interfaces), (ii) shear vorticity normal to the adsorbing interface, and (iii) shear gradientnormal to the adsorbing interface. The statistical distribution of the chain end-to-end distance and itsorientational angles are calculated within our computer simulations. Over a wide range of shearrates, this distribution can be mapped onto a simple theoretical finite-extensible-nonlinear-elasticdumbbell model with fitted anisotropic effective spring constants. The tails of the angulardistribution functions are consistent with scaling predictions borrowed from the bulk dumbbellmodel. Finally, the frequency of the characteristic periodic tumbling motion has been investigatedby simulation as well and was found to be sublinear with the shear rate for the three setups, whichextends earlier results done in experiments and simulations for free and tethered polymer moleculeswithout adsorption.
机译:使用非平衡布朗动力学计算机模拟,我们研究了三种不同剪切环境下聚合物链的稳态统计数据:(i)本体中的线性剪切流(无界面),(ii)垂直于吸附界面的剪切涡度,以及(iii)垂直于吸附界面的剪切梯度链端到端距离及其等角线的统计分布是在我们的计算机模拟中计算的。在很大的剪切速率范围内,可以将该分布映射到具有各向异性有效弹簧常数的简单理论有限可扩展非线性弹性哑铃模型。角度分布函数的尾部与从整体哑铃模型借用的缩放比例预测一致。最后,还通过仿真研究了特征性周期性翻滚运动的频率,发现这三种设置与剪切速率呈线性关系,从而扩展了先前在无吸附和束缚聚合物分子的实验和仿真中完成的结果。

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