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Motion of a Cylindrical Dielectric Boundary

机译:圆柱介电边界的运动

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摘要

The interplay between geometry and electrostatics contributes significantly to hydrophobic interactions of biomolecules in an aqueous solution. With an implicit solvent, such a system can be described macroscopically by the dielectric boundary that separates the high-dielectric solvent from low-dielectric solutes. This work concerns the motion of a model cylindrical dielectric boundary as the steepest descent of a free-energy functional that consists of both the surface and electrostatic energies. The effective dielectric boundary force is defined and an explicit formula of the force is obtained. It is found that such a force always points from the solvent region to solute region. In the case that the interior of a cylinder is of a lower dielectric, the motion of the dielectric boundary is initially driven dominantly by the surface force but is then driven inward quickly to the cylindrical axis by both the surface and electrostatic forces. In the case that the interior of a cylinder is of a higher dielectric, the competition between the geometrical and electrostatic contributions leads to the existence of equilibrium boundaries that are circular cylinders. Linear stability analysis is presented to show that such an equilibrium is only stable for a perturbation with a wavenumber larger than a critical value. Numerical simulations are reported for both of the cases, confirming the analysis on the role of each component of the driving force. Implications of the mathematical findings to the understanding of charged molecular systems are discussed.
机译:几何形状和静电之间的相互作用极大地促进了生物分子在水溶液中的疏水相互作用。对于隐含溶剂,可以通过将高介电溶剂与低介电溶质分开的介电边界来宏观描述这样的系统。这项工作涉及模型圆柱电介质边界的运动,该运动是由表面能和静电能组成的自由能函数的最陡下降。定义了有效的介电边界力,并获得了力的明确公式。发现这种力总是从溶剂区域指向溶质区域。在圆柱体内部具有较低的电介质的情况下,电介质边界的运动最初主要由表面力驱动,然后由表面力和静电力快速向内驱动到圆柱轴。在圆柱体内部具有较高的介电常数的情况下,几何和静电作用之间的竞争导致存在圆柱体的平衡边界。提出了线性稳定性分析,以表明这种平衡仅对波数大于临界值的摄动稳定。两种情况都进行了数值模拟报告,证实了对驱动力各部分作用的分析。讨论了数学发现对带电分子系统的理解的含义。

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