Hypernetted-chain-like closure of Ornstein-Zernike equation in multibody dissipative particle dynamics

CJ Mo and LZ Qin and LJ Yang, PHYSICAL REVIEW E, 96, 043303 (2017).

DOI: 10.1103/PhysRevE.96.043303

We have derived a hypernetted-chain-like (HNC-like) approximate closure of the Ornstein-Zernike equation for multibody dissipative particle dynamics (MDPD) system in which the classic closures are not directly practicable. We first point out that the Percus's method is applicable to MDPD system in which particles interact with a density-dependent potential. And then an HNC-like closure is derived using Percus's idea and the saddle-point approximation of particle free energy. This HNC- like closure is compared with results of previous researchers, and in many cases, it demonstrates better agreement with computer simulation results. The HNC-like closure is used to predict the cluster crystallization in MDPD. We determine whether the cluster crystallization will happen in a system utilizing the widely applicable Hansen-Verlet freezing criterion and by observing the radial distribution function. The conclusions drawn from the results of the HNC-like closure are in agreement with computer simulation results. We evaluate different weight functions to determine whether they are prone to cluster crystallization. A new effective density-dependent pairwise potential is also proposed to help to explain the tendency to cluster crystallization of MDPD systems.

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