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Singularity‐Free Brownian Dynamics Analyses of Rotational Dynamics: Non‐Spherical Nanoparticles in Solution
Author(s) -
Naess Stine Nalum,
Elgsaeter Arnljot
Publication year - 2005
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200500001
Subject(s) - rotational diffusion , brownian dynamics , rotational dynamics , angular velocity , singularity , brownian motion , classical mechanics , nanoparticle , dynamics (music) , degrees of freedom (physics and chemistry) , cartesian coordinate system , physics , geometry , mathematics , optics , thermodynamics , anisotropy , quantum mechanics , molecule , acoustics
Summary: From kinetic theory we have rigorously derived singularity‐free Brownian dynamics analyses of nanoparticle rotational dynamics. The rigid non‐spherical nanoparticles incorporate all three rotational degrees of freedom. This was achieved by using the components of Cartesian rotation vectors as the generalized coordinates describing angular orientation. The new results constitute an important advance compared to the situation when Eulerian angles specify angular orientation. Our finding eliminates one of the main longstanding obstacles to detailed studies of nanoparticle rotational dynamics in the diffusion time domain. The described formalism is applicable to a wide range of nanoparticle systems including liquid crystals, biopolymers, and colloids.