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Use of the Rotation Vector in Brownian Dynamics Simulation of Transient Electro-Optical Properties

机译：旋转矢量在瞬态光电特性布朗动力学模拟中的应用

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We have recently developed a new singularity-free algorithm for Brownian dynamics simulation of free rotational diffusion. The algorithm is rigorously derived from kinetic theory and makes use of the Cartesian components of the rotation vector as the generalized coordinates describing angular orientation. Here, we report on the application of this new algorithm in Brownian dynamics simulations of transient electro-optical properties. This work serves two main purposes. Firstly, it demonstrates the integrity of the new algorithm for BD-simulations of the most common transient electro-optic experiments. Secondly, it provides new insight into the performance of the new algorithm compared to algorithms that make use of the Euler angles. We study the transient electrically induced birefringence in dilute solutions of rigid particles with anisotropic polarization tensor in response to external electric field pulses. The use of both one single electric pulse and two electric pulses with opposite polarity are being analyzed. We document that the new singularity-free algorithm performs flawlessly. We find that, for these types of systems, the new singularity-free algorithm, in general, outperforms similar algorithms based on the Euler angles. In a wider perspective, the most important aspect of this work is that it serves as an important reference for future development of efficient BD-algorithms for studies of more complex systems. These systems include polymers consisting of rigid segments with single-segment translational-rotational coupling, segment-segment fluid-dynamic interactions and holonomic constraints.
机译：我们最近为自由旋转扩散的布朗动力学仿真开发了一种新的无奇异算法。该算法严格地从动力学理论推导而来，并利用旋转矢量的笛卡尔分量作为描述角度方向的广义坐标。在这里，我们报告了这种新算法在瞬态电光特性的布朗动力学仿真中的应用。这项工作有两个主要目的。首先，它展示了最常见的瞬态电光实验中用于BD模拟的新算法的完整性。其次，与使用欧拉角的算法相比，它为新算法的性能提供了新的见解。我们研究了具有各向异性极化张量的刚性粒子的稀溶液中的瞬态电感应双折射，其响应于外部电场脉冲。正在分析同时使用一个电脉冲和两个极性相反的电脉冲。我们记录了新的无奇点算法的完美表现。我们发现，对于这些类型的系统，新的无奇点算法通常优于基于欧拉角的相似算法。从更广泛的角度来看，这项工作最重要的方面是，它为将来开发有效的BD算法以研究更复杂的系统提供了重要参考。这些系统包括由刚性链段组成的聚合物，这些刚性链段具有单段平移-旋转耦合，段-段流体-动力相互作用以及完整的约束。

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