Montesi Alberto, Morse David C, Pasquali Matteo
Department of Chemical Engineering, Rice University, Houston, TX 77005, USA.
J Chem Phys. 2005 Feb 22;122(8):84903. doi: 10.1063/1.1848511.
A model of semiflexible bead-rod chain with anisotropic friction can mimic closely the hydrodynamics of a slender filament. We present an efficient algorithm for Brownian dynamics simulations of this model with configuration dependent anisotropic bead friction coefficients. The algorithm is an extension of that given previously for the case of configuration independent isotropic friction coefficients by Grassia and Hinch [J. Fluid Mech. 308, 255 (1996)]. We confirm that the algorithm yields predicted values for various equilibrium properties. We also present a stochastic algorithm for evaluation of the stress tensor, and we show that in the limit of stiff chains the algorithm recovers the results of Kirkwood and Plock [J. Chem. Phys. 24, 665 (1956)] for rigid rods with hydrodynamic interactions.
具有各向异性摩擦的半柔性珠杆链模型可以紧密模拟细长丝的流体动力学。我们提出了一种高效算法,用于对该模型进行布朗动力学模拟,其中珠摩擦系数取决于构型且具有各向异性。该算法是对格拉西亚和欣奇 [《流体力学杂志》308, 255 (1996)] 之前给出的、适用于构型无关的各向同性摩擦系数情况的算法的扩展。我们证实该算法能得出各种平衡性质的预测值。我们还提出了一种用于评估应力张量的随机算法,并表明在刚性链的极限情况下,该算法恢复了柯克伍德和普洛克 [《化学物理杂志》24, 665 (1956)] 对于具有流体动力学相互作用的刚性杆的结果。