arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 1801.04562cond-mat.soft
收藏

基于硬球基本测度理论的动力学密度泛函理论模拟胶体悬浮液中的扩散

Modeling diffusion in colloidal suspensions by dynamical density functional theory using fundamental measure theory of hard spheres

Daniel Stopper, Kevin Marolt, Hendrik Hansen-Goos, Roland Roth

摘要:

研究了硬球胶体悬浮液在过阻尼极限下的布朗运动动力学。我们利用动力学密度泛函理论(DDFT)得到了van Hove函数的自性和不同部分随时间的演化。我们使用的硬球流体的自由能模型是罗森菲尔德基本测量理论的非常精确的白熊II版本。然而,为了消除范霍夫函数的自我部分内的相互作用,必须对自由能泛函进行非平凡的修改。我们比较我们的理论结果与数据,我们从动态蒙特卡罗模拟,发现后者是很好地描述了我们的方法,即使胶体包装分数高达40%。

英文摘要:

We study the dynamics of colloidal suspensions of hard spheres that are subject to Brownian motion in the overdamped limit. We obtain the time evolution of the self and distinct parts of the van Hove function by means of dynamical density functional theory (DDFT). The free energy model for the hard sphere fluid that we use is the very accurate White Bear II version of Rosenfeld's fundamental measure theory. However, in order to remove interactions within the self part of the van Hove function a non-trivial modification has to be applied to the free energy functional. We compare our theoretical results with data that we obtain from dynamical Monte Carlo simulations and find that the latter are well described by our approach even for colloid packing fractions as large as 40%.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑