Hydrodynamic properties of rigid particles: comparison of different modeling and computational procedures.
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.
Carrasco
B
B
Departamento de Química Física, Facultad de Química, Universidad de Murcia, 30071 Murcia, Spain.
García de la Torre
J
J
D055592:Biophysical Phenomena; D001703:Biophysics; D019281:Dimerization; D046911:Macromolecular Substances; D008958:Models, Molecular; D008968:Molecular Conformation; D010316:Particle Size; D012399:Rotation; D012984:Software; D014783:Viscosity
D046911:Macromolecular Substances