Kirkwood-Buff integration: A promising route to entropic properties?

被引:18
|
作者
Fingerhut, Robin [1 ]
Vrabec, Jadran [1 ]
机构
[1] Tech Univ Berlin, Thermodynam & Proc Engn, D-10587 Berlin, Germany
关键词
Kirkwood-Buff integration; Molecular dynamics; Binary mixtures; Lennard-Jones; Methanol; Ethanol; Acetone; Toluene; Cyclohexane; MOLECULAR SIMULATION TOOL; THERMODYNAMIC PROPERTIES; AQUEOUS-SOLUTIONS; FORCE-FIELD; MIXTURES; ACETONE; MS2; EXPRESSION; NITROGEN; ENERGY;
D O I
10.1016/j.fluid.2018.12.015
中图分类号
O414.1 [热力学];
学科分类号
摘要
Kirkwood-Buff integration (KBI) is implemented into the massively-parallel molecular simulation tool ms2 and assessed by molecular dynamics simulations of binary liquid mixtures. The formalism of Kruger et al. (P. Kruger et al., J. Phys. Chem. Lett. 4: 235-238, 2013) that adopts NVT ensemble data to the mu VT ensemble is employed throughout. Taking advantage of its linear scaling with inverse system size, the extrapolation to the thermodynamic limit is analyzed. KBI are calculated with standard radial distribution functions (RDF) and two corrected RDF forms. Simulations in the NVTensemble are carried out in the entire composition range for four Lennard-Jones mixtures, studying system size dependence by varying N = 4000, 8000 and 16000 molecules. Moreover, four mixtures of "real" components are considered with N = 4000. Thermodynamic factor, partial molar volumes and isothermal compressibility are calculated from KBI and compared with benchmark data from NpT ensemble simulations. The assessment shows that the formalism of Kruger et al. greatly improves KBI and that extrapolation is important, particularly for smaller systems. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:270 / 281
页数:12
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