论文标题
连续多分散性系统的有效结构
Effective structure of a system with continuous polydispersity
论文作者
论文摘要
在具有连续尺寸多分散性的N颗粒系统中,存在n(n-1)部分结构因子的数量,从而在分析上较低。一种常见的做法是将系统视为有效的一个组件系统,该系统已知可以表现出结构的人为软化。这项研究的目的是用伪物种来描述系统,以便我们可以避免这种人工软化,但同时却具有m << n的值。我们使用势能并配对多余的熵来估计最佳数量的物种M_ {0}。我们发现具有多分散性宽度的系统可以将其视为单分散系统。我们表明,m_ {0}取决于多分散性的程度和类型,也取决于相互作用电位的性质,而Δσ_{0}弱取决于多分散性的类型,但对相互作用电位的类型表现出更强的依赖性。相互作用势方面的系统相对于多分散性具有更高的公差。有趣的是,M_ {0}独立于系统大小,这使得该研究与较大的系统更相关。我们的研究表明,即使1%的多分散性也不能被视为有效的单分散系统。因此,必须通过使用有效的一个组件系统的结构来研究多分散性的作用,必须在将多分散性的作用与结构的人工软化中解耦。
In a system of N particles, with continuous size polydispersity there exists N(N-1) number of partial structure factors making it analytically less tractable. A common practice is to treat the system as an effective one component system which is known to exhibit an artificial softening of the structure. The aim of this study is to describe the system in terms of M pseudo species such that we can avoid this artificial softening but at the same time have a value of M << N. We use potential energy and pair excess entropy to estimate an optimum number of species, M_{0}. We find that systems with polydispersity width, Δσ_{0} can be treated as a monodisperse system. We show that M_{0} depends on the degree and type of polydispersity and also on the nature of the interaction potential, whereas, Δσ_{0} weakly depends on the type of the polydispersity, but shows a stronger dependence on the type of interaction potential. Systems with softer interaction potential have a higher tolerance with respect to polydispersity. Interestingly, M_{0} is independent of system size, making this study more relevant for bigger systems. Our study reveals that even 1% polydispersity cannot be treated as an effective monodisperse system. Thus while studying the role of polydispersity by using the structure of an effective one component system care must be taken in decoupling the role of polydispersity from that of the artificial softening of the structure.