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Proof of Concept for Fast Equation of State Development Using an Integrated Experimental–Computational Approach

Frotscher, Ophelia; Martinek, Viktor; Fingerhut, Robin; Yang, Xiaoxian; Vrabec, Jadran; Herzog, Roland; Richter, Markus

A multitude of industries, including energy and process engineering, as well as academia are researching and utilizing new fluid substances to further the aim of sustainability. Knowledge of the thermodynamic properties of these substances is a prerequisite, if they are to be utilized to their fullest potential. To date, the way to acquire reliable knowledge of the thermodynamic behavior is through measurements. The ensuing experimental data are then used to develop equations of state, which efficiently embody the gained knowledge of the behavior of the fluid substance, allow for interpolation and, to some extent, extrapolation. However, the acquisition of low-uncertainty experimental data, and thus the development of accurate equations of state, is often time-consuming and expensive. For substances for which suitable force field models exist, molecular modeling and simulation are well-suited to generate thermodynamic data or to augment experimental data, however, at the expense of larger uncertainties. The major goal of this work is to present a new approach for the development of equations of state using (1) symbolic regression, which is a machine learning based model development approach, (2) optimal experimental design, and (3) efficient data acquisition. We demonstrate this approach using the example of density data of an air-like binary mixture (0.2094O2+0.7906N2) over the temperature range from 100K to 300K at pressures of up to 8MPa, which covers the gaseous, liquid, and supercritical regions. For this purpose, an experimental data set published by von Preetzmann et al. (Int. J. Thermophys. 42, 2021) and molecular simulation data sampled in this work are used. The two data sets are compared in terms of acquisition time, cost, and uncertainty, showing that an optimized combination of experimental and simulation data leads to lower cost while maintaining low uncertainties.
Published in: International Journal of Thermophysics, 10.1007/s10765-023-03197-z, Springer Nature