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arXiv 1012.1820cond-mat.soft
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Janus粒子的集团理论

Cluster theory of Janus particles

Riccardo Fantoni, Achille Giacometti, Francesco Sciortino, Giorgio Pastore

摘要:

我们应用一个简单的统计力学集群近似研究集群的克恩和弗伦克尔模型的Janus流体。该方法的动机是最近的蒙特卡罗模拟工作在同一模型上揭示,与液相共存的蒸汽包含不同大小和形状的团簇,其平衡浓度一般取决于相互作用范围以及热力学参数。近似取决于集群内和集群间的热力学贡献之间的分离,其中只有前者是明确计算的蒙特卡罗模拟。两个层次的一个简单的液体理论近似利用后者的描述。在第一,我们使用理想气体的表达式,并获得了广泛的Monte Carlo批量模拟定性协议。这可以提高到半定量的协议,通过使用硬球描述的集群集群的相关性。

英文摘要:

We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor coexisting with the liquid phase contains clusters of different sizes and shapes whose equilibrium concentrations in general depend on the interaction range as well as on thermodynamic parameters. The approximation hinges on a separation between the intra- and inter-cluster contribution to thermodynamics, where only the former is explicitly computed by Monte Carlo simulations. Two levels of a simple liquid theory approximation are exploited for the description of the latter. In the first we use the ideal-gas expressions and obtain a qualitative agreement with extensive Monte Carlo bulk simulations. This can be improved to a semi-quantitative agreement, by using a hard-sphere description for the cluster-cluster correlations.

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