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Brownian dynamics simulations of charged semiflexible polymers confined to curved surfaces.

机译:带电的半柔性聚合物的布朗动力学模拟仅限于曲面。

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As an extension of the generalized bead-rod model developed earlier by the authors, this paper proposes a method for Brownian dynamics simulations of charged semiflexible polymers confined to various curved surfaces such as spherical, cylindrical, ellipsoidal and toroidal. We model charged semiflexible polymers as discrete wormlike chains consisting of virtual beads connected by inextensible rods with length varying according to the characteristic radius of curvature of the confining surface. The long-range electrostatic interactions are incorporated via the Debye-Hueckel potential. The geometrical constraints associated with the inextensible rods are realized by the so-called linear constraint solver. For a semiflexible polymer chain confined to a spherical surface, an analytical expression for the winding number is obtained by using an existing exact closed-form solution of the mean-square end-to-end distance. The proposed simulation method is then validated against theoretical predictions for both charged and uncharged polymer chains under surface confinements.
机译:作为作者先前开发的广义珠棒模型的扩展,本文提出了一种用于带电半柔韧性聚合物布朗动力学模拟的方法,该带电半柔韧性聚合物局限于球形,圆柱形,椭圆形和环形等各种曲面。我们将带电的半柔性聚合物建模为离散的蠕虫状链,该链由虚拟的珠子组成,这些珠子由不可伸展的杆连接,长度根据约束表面的特征曲率半径而变化。远距离静电相互作用通过Debye-Hueckel电势引入。与不可伸长杆相关的几何约束是通过所谓的线性约束求解器实现的。对于局限于球形表面的半柔性聚合物链,通过使用现有的均方根端到端距离的精确封闭形式解,可以得到绕数的解析表达式。然后针对表面受限条件下带电和不带电聚合物链的理论预测对提出的模拟方法进行验证。

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