Studies of Non-equilibrium Phenomena of Colloidal Dispersions Using a New Simulation Method

我们已经开发了一种独特的方法来直接数值模拟（DNS）密集的胶体分散，这种方法使我们能够同时计算胶体粒子，离子和宿主流体的时间演化，通过求解牛顿方程，平流-扩散方程和Navier-Stokes方程。我们已经发布了一个名为KAPSEL的胶体模拟器，实现了SPM，并将其应用于剪切流等几种情况下的胶体分散，最近还进行了引入热波动的修改，将该方法扩展到布朗系统。2007会计年度在大规模模拟及其应用方面取得了重大成果。我们已经成功地将KAPSEL并行化，使其可以在使用OpenMP编码的现代多核cpu上运行。为了实现更好的性能，已经做了一些努力，如链表方法和通常的线程优化。结果，超过95%的初始轴被并行化，使用Xeon 8核CPU获得了5.4倍的性能提升。

We have developed a unique method for direct numerical simulations (DNS) of dense colloidal dispersions This method enables us to compute the time evolutions of colloidal particles, ions, and host fluids simultaneously by solving Newton, advection-diffusion, and Navier-Stokes equations, so that the electro-hydrodynamic couplings can be fully taken into amount We have released a colloidal simulator named KAPSEL with implementing SPM and applied it for colloidal dispersions in several situations including under shear flow Modification for introducing the thermal fluctuations was also done recently to extend this method to Brownian systems.A significant achievement was obtained in the fiscal year 2007 on large scale simulation and its application. We have succeeded to parallelize KAPSEL so that it can run on modern multi-core type CPUs with OpenMP coding. Several efforts have been made to realize better performance such as linked List method and usual thread optimizations. As a result, over 95% of the initial axle was parallelized and 5.4 times better performance has been obtained with using a Xeon 8-core CPU.