粒子方法并行计算通用化的研究与应用

引言 近年来,粒子方法作为一种直观而普适的方法,在化工、材料、能源等领域得到了广泛的应用.微观的分子[1-3]、介观的聚合物[4]以及宏观的颗粒[5]等都可以看成是一种粒子,因此,粒子方法涵盖了科学研究中的多个尺度,被越来越多的研究者用于模拟各种复杂系统,如离散颗粒系统[6]、气固两相流[7]以及胶体、乳化液[4-8]等.

Generalized method for parallel computation of particle methods and its application

Particle methods have been widely used in many fields such as chemical engineering, material science and energy. Based on an introduction to the application background and characteristics in the programming and implementation of particle methods, some key problems in designing the main computational module of a general software platform for parallel computation with partical methods are discussed. The implementation of the main module of this platform and relevant template library are introduced in the paper. Object-oriented programming and template techniques are adopted in the software development, and the codes are of good generality and extensibility. The software was tested in simulation of 3D air flow in stove hearth using the PPM method and in MD simulation of phase separation of two immiscible components in membrane. The results manifest that the platform provides good facility for large scale particle simulation.