Issue 45, 2017

Brownian dynamics simulations of analytical ultracentrifugation experiments exhibiting hydrodynamic and thermodynamic non-ideality

Abstract

Hydrodynamic and thermodynamic non-ideality are important phenomena when studying concentrated and interacting systems in analytical ultracentrifugation (AUC). Here we present an extended Brownian Dynamics (BD) based algorithm which incorporates hydrodynamic and thermodynamic non-ideality. It can serve as an independent and versatile approach for the theoretical description of interparticulate interactions in AUC, as it allows tracking the trajectory of individual particles. Concentration dependencies of the sedimentation and diffusion coefficient have been implemented and validated for the extended BD model. For monodisperse systems, it is shown that profiles obtained by BD are in excellent agreement with well-established Lamm equation solvers. Moreover, important limits and restrictions of current Lamm equation based analysis methods are discussed. In particular, BD allows modeling and evaluation of AUC data of non-ideal polydisperse systems. This is relevant as most nanoparticulate systems are polydisperse in size. Here, a simulation for a polydisperse system including concentration effects is presented for the first time.

Graphical abstract: Brownian dynamics simulations of analytical ultracentrifugation experiments exhibiting hydrodynamic and thermodynamic non-ideality

Supplementary files

Article information

Article type
Paper
Submitted
04 сеп 2017
Accepted
05 ное 2017
First published
06 ное 2017

Nanoscale, 2017,9, 17770-17780

Brownian dynamics simulations of analytical ultracentrifugation experiments exhibiting hydrodynamic and thermodynamic non-ideality

M. J. Uttinger, J. Walter, T. Thajudeen, S. E. Wawra and W. Peukert, Nanoscale, 2017, 9, 17770 DOI: 10.1039/C7NR06583C

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