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Transport properties and hydrodynamic centers of rigid macromolecules with arbitrary shapes
Author(s) -
Bernal José M. García,
De La Torre José García
Publication year - 1980
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1980.360190404
Subject(s) - rotational diffusion , formalism (music) , rotational dynamics , translation (biology) , chemistry , macromolecule , rod , translational motion , classical mechanics , rotation (mathematics) , bent molecular geometry , diffusion , statistical physics , mechanics , physics , thermodynamics , geometry , molecule , mathematics , medicine , art , musical , biochemistry , alternative medicine , organic chemistry , pathology , messenger rna , visual arts , gene
Abstract A general formalism, which includes translation–rotation coupling, is proposed for calculating translational and rotational transport properties, as well as intrinsic viscosities, of rigid macromolecules with an arbitrary shape. This formalism is based on Brenner's theory of translational–rotational dynamics and on methods for the calculation of hydrodynamic properties that have been already presented, and can be regarded as a generalization of the one proposed by Nakajima and Wada. The calculated transport properties depend on the origin as predicted by Brenner's theory, but in a disagreement with him, the center of resistance and the center of diffusion do not coincide. As one can define several hydrodynamic centers, which in practice turn out to be located at different points, the influence of the choice of the center on the calculated transport properties is discussed. An analysis of the translation–rotation coupling effects in translational diffusion reveals that they arise exclusively from hydrodynamic interactions and are rather small in some cases of interest. Finally, we present a study of the rotational diffusion of rigid bent rods with a fixed length‐to‐diameter ratio. The diffusion coefficients obtained can be useful to estimate changes with respect to a straight rod.