Carrasco B, García de la Torre J
Departamento de Química Física, Facultad de Química, Universidad de Murcia, 30071 Murcia, Spain.
Biophys J. 1999 Jun;76(6):3044-57. doi: 10.1016/S0006-3495(99)77457-6.
The hydrodynamic properties of rigid particles are calculated from models composed of spherical elements (beads) using theories developed by Kirkwood, Bloomfield, and their coworkers. Bead models have usually been built in such a way that the beads fill the volume occupied by the particles. Sometimes the beads are few and of varying sizes (bead models in the strict sense), and other times there are many small beads (filling models). Because hydrodynamic friction takes place at the molecular surface, another possibility is to use shell models, as originally proposed by Bloomfield. In this work, we have developed procedures to build models of the various kinds, and we describe the theory and methods for calculating their hydrodynamic properties, including approximate methods that may be needed to treat models with a very large number of elements. By combining the various possibilities of model building and hydrodynamic calculation, several strategies can be designed. We have made a quantitative comparison of the performance of the various strategies by applying them to some test cases, for which the properties are known a priori. We provide guidelines and computational tools for bead modeling.
刚性颗粒的流体动力学性质是根据由球形元素（珠子）组成的模型，利用柯克伍德、布卢姆菲尔德及其同事所发展的理论来计算的。珠子模型通常以这样的方式构建，即珠子填充颗粒所占据的体积。有时珠子数量少且大小各异（严格意义上的珠子模型），有时则有许多小珠子（填充模型）。由于流体动力学摩擦发生在分子表面，另一种可能性是使用布卢姆菲尔德最初提出的壳模型。在这项工作中，我们开发了构建各种模型的程序，并描述了计算其流体动力学性质的理论和方法，包括处理具有大量元素的模型可能需要的近似方法。通过结合模型构建和流体动力学计算的各种可能性，可以设计出几种策略。我们通过将各种策略应用于一些先验已知性质的测试案例，对它们的性能进行了定量比较。我们提供了珠子建模的指导方针和计算工具。
