多体耗散粒子动力学中的液相参数化和凝固
Liquid phase parametrisation and solidification in many-body dissipative particle dynamics
摘要：
多体耗散粒子动力学（MDPD）是一种能够在单一模拟中再现液-汽共存的中尺度方法。尽管已经介绍了十多年前，这种方法仍然广泛未开发，因此，相对未用于工业上重要的软物质系统的建模。在这项工作中，我们系统地研究了MDPD流体的结构和性质。我们发现，除了液相，MDPD势也可以产生一个气相和一个体心立方晶格，但缺乏适当的应力-应变关系的结晶稳定的固相。对于液相，我们确定的相互作用参数的密度和表面张力的依赖性，并设计一个自上而下的参数化协议，真正的液体。
英文摘要：
Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more than a decade ago, this method remains broadly unexplored and, as a result, relatively unused for modelling of industrially important soft matter systems. In this work, we systematically investigate the structure and properties of an MDPD fluid. We show that, besides the liquid phase, the MDPD potential can also yield a gas phase and a thermodynamically stable solid phase with a bcc lattice, but lacking a proper stress-strain relation. For the liquid phase, we determine the dependence of density and surface tension on the interaction parameters, and devise a top-down parametrisation protocol for real liquids.
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