基于PC-SAFT状态方程的均质2CLJ粗粒化分子力场的开发及热物性预测  

Development of Homogeneous 2CLJ Coarse-grained Molecular Force Field Based on the PC-SAFT Equation of State for the Prediction of Thermal Properties

作　　者：杨智 宋祺 陈颖 罗向龙[1] 陈健勇[1] YANG Zhi;SONG Qi;CHEN Ying;LUO Xiang-Long;CHEN Jian-Yong(Guangdong University of Technology,School of Materials and Energy,Guangzhou 510006,China)

机构地区：[1]广东工业大学材料与能源学院,广州510006

出　　处：《工程热物理学报》2020年第9期2104-2110,共7页Journal of Engineering Thermophysics

基　　金：国家自然科学基金青年科学基金项目(No.51706048);中国科学院低温工程学重点实验室开放课题(No.CRYO201904)

摘　　要：基于力场的分子模拟在工质流体热物性预测及微观机理揭示方面可发挥重要作用。然而,分子模拟的关键在于精确分子力场的开发与获取。传统上,分子力场参数的获取主要通过对有限热力学数据的重现来实现,这往往基于一种十分耗时的试错法,且该类型力场的预测能力通常局限于有限的热力状态区间。为克服传统力场参数化方法的局限性,本文主要提出一种采用基于PC-SAFT状态方程的分子力场开发方法,并将该方法成功用于两芯Lennard-Jones(2CLJ)流体的热物性预测。Molecular simulations based on the force field can play an important role in the prediction of thermal properties and revealing the microscopic mechanism of the working fluids.However,the key to molecular simulation is to obtain accurate molecular force fields.Traditionally,the force-field parameters are obtained by reproducing the simulations with the limited experimental thermophysical data,which is often based on a time-consuming trial and error method and the prediction ability of this type of force field is only applicable to a limited thermal state interval.In order to overcome the above limitation,this paper mainly aims to propose a novel method for the development of molecular force field based on the PC-SAFT equation of state,which has also been well testified by the successful thermophysical property prediction of the 2 CLJ fluids.

关 键 词：分子模拟 粗粒化分子力场 PC-SAFT状态方程 均质2CLJ流体 热物性 

分 类 号：TK123[动力工程及工程热物理—工程热物理]