二维硬碟链流体的分子热力学

发布时间：2018-03-14 15:07

  本文选题：分子热力学　切入点：状态方程　出处：《高校化学工程学报》2017年03期 　论文类型：期刊论文

【摘要】：采用三维硬球链流体分子热力学模型构建思路,以单体缔合的统计力学理论为基础,获得了二维硬碟链流体剩余亥氏函数和压缩因子与空穴相关函数的关系。建立的模型已应用于线型硬碟链流体,并探索了模型在不同结构的硬碟链流体中的应用。研究结果显示,建立的模型能满意预测r=5的硬碟链流体的压缩因子,其预测精度优于现有模型。相同链长、相同对比链节密度下,线型硬碟链流体压缩因子最大、支链其次、环状最小,证明所建模型能较好区分结构对性质的影响。
[Abstract]:Based on the statistical mechanics theory of monomer association, a three-dimensional molecular thermodynamic model of hard sphere chain fluid was constructed. The relation between the residual Helnian function and the compressibility factor of two-dimensional disk chain fluid and the hole correlation function is obtained. The model has been applied to the linear disk chain fluid. The application of the model in different structures of hard disk chain fluid is explored. The results show that the proposed model can satisfactorily predict the compression factor of the disk chain fluid of rc5, and its prediction accuracy is better than that of the existing model. Under the same contrast node density, the linear hard disk chain has the largest fluid compression factor, the second branch chain and the least ring. It is proved that the model can distinguish the influence of structure on the properties.
【作者单位】： 华东理工大学化学系化学工程联合国家重点实验室;
【基金】：国家重点基础研究发展计划(2015CB251401) 国家自然科学基金(21476070,21276073)
【分类号】：O642
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本文编号：1611738