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Predicting structural properties of fluids by thermodynamic extrapolation



Nathan Mahynski, Sally Jiao, Harold W. Hatch, Marco A. Blanco Medina, Vincent K. Shen


We describe a methodology for extrapolating the structural properties of multicomponent fluids from one thermodynamic state to another. These properties generally include features of a system that may be computed from an individual configuration such as radial distribution functions, cluster size distribution, or a polymer’s radius of gyration. This approach is based on the principle of using fluctuations in a system’s extensive thermodynamic variables, such as energy, to construct an appropriate Taylor series expansion for these structural properties in terms of intensive conjugate variables, such as temperature. Thus, one may extrapolate these properties from one state to another when the series is truncated to some finite order. We demonstrate this extrapolation for simple and coarse-grained fluids in both the canonical and grand canonical ensembles, in terms of both temperature and the chemical potentials of different components. The results show that this method is able to reasonably approximate structural properties of such fluids over a broad range of conditions.
The Journal of Chemical Physics


Fluid structure, Radial distribution function, Monte Carlo, Molecular dynamics


Mahynski, N. , Jiao, S. , Hatch, H. , Blanco, M. and Shen, V. (2018), Predicting structural properties of fluids by thermodynamic extrapolation, The Journal of Chemical Physics, [online], (Accessed April 16, 2024)
Created May 16, 2018, Updated November 10, 2018