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

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Brownian dynamics simulations of analytical ultracentrifugation experiments exhibiting hydrodynamic and thermodynamic non-ideality
Nanoscale ( IF 5.8 ) Pub Date : 2017-11-06 00:00:00 , DOI: 10.1039/c7nr06583c
M. J. Uttinger _{1,

2,

3,

4} , J. Walter _{1,

2,

3,

4,

5} , T. Thajudeen _{1,

2,

3,

4,

5} , S. E. Wawra _{1,

2,

3,

4} , W. Peukert _{1,

2,

3,

4,

5}

Affiliation

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.

中文翻译：

表现出流体力学和热力学非理想性的超离心分析实验的布朗动力学模拟

在分析超速离心（AUC）中研究浓缩和相互作用的系统时，流体力学和热力学非理想性是重要的现象。在这里，我们提出了一种扩展的基于布朗动力学（BD）的算法，该算法结合了流体力学和热力学非理想性。它可以用作AUC中微粒间相互作用的理论描述的独立且通用的方法，因为它可以跟踪单个粒子的轨迹。对于扩展的BD模型，已经实现了沉降和扩散系数的浓度依赖性。对于单分散系统，表明BD所获得的曲线与成熟的Lamm方程求解器非常吻合。而且，讨论了当前基于Lamm方程的分析方法的重要限制和限制。尤其是，BD允许对非理想多分散系统的AUC数据进行建模和评估。这是很重要的，因为大多数纳米颗粒系统的大小都是多分散的。在此，首次提出了包含浓度效应的多分散体系的模拟。

更新日期：2017-11-23

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