连接熵标度与密度标度。

Connecting entropy scaling and density scaling.

作者信息

Bell Ian H, Fingerhut Robin, Vrabec Jadran, Costigliola Lorenzo

机构信息

Applied Chemicals and Materials Division, National Institute of Standards and Technology, Boulder, Colorado 80305, USA.

Thermodynamics and Process Engineering, Technische Universität Berlin, Ernst-Reuter-Platz 1, 10587 Berlin, Germany.

出版信息

J Chem Phys. 2022 Aug 21;157(7):074501. doi: 10.1063/5.0097088.

DOI:10.1063/5.0097088

PMID:35987579

Abstract

It is shown that the residual entropy (entropy minus that of the ideal gas at the same temperature and density) is mostly synonymous with the independent variable of density scaling, identifying a direct link between these two approaches. The residual entropy and the effective hardness of interaction (itself a derivative at constant residual entropy) are studied for the Lennard-Jones monomer and dimer as well as a range of rigid molecular models for carbon dioxide. It is observed that the density scaling exponent appears to be related to the two-body interactions in the dilute-gas limit.

摘要

结果表明，残余熵（熵减去相同温度和密度下理想气体的熵）在很大程度上与密度标度的自变量同义，这表明了这两种方法之间的直接联系。针对 Lennard-Jones 单体和二聚体以及一系列二氧化碳刚性分子模型，研究了残余熵和相互作用的有效硬度（其本身是在恒定残余熵下的导数）。据观察，在稀薄气体极限下，密度标度指数似乎与两体相互作用有关。