Joule-Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: natural gas as an example

TL;DR

This study compares molecular simulation and advanced equations of state in predicting Joule-Thomson inversion curves for natural gas mixtures, demonstrating molecular methods' competitive accuracy.

Contribution

It provides a comparative analysis of molecular simulation and four advanced EOS for JT inversion curves in natural gas mixtures, highlighting molecular approaches' advantages.

Findings

Molecular simulation matches state-of-the-art EOS in accuracy.

Molecular approaches outperform certain EOS like DDMIX and SUPERTRAPP.

Simulation and BACKONE are superior to DDMIX and SUPERTRAPP.

Abstract

Molecular modelling and simulation as well as four equations of state (EOS) are applied to natural gas mixtures regarding Joule-Thomson (JT) inversion. JT inversion curves are determined by molecular simulation for six different natural gas mixtures consisting of methane, nitrogen, carbon dioxide and ethane. These components are also regarded as pure fluids, leading to a total of ten studied systems. The results are compared to four advanced mixture EOS: DDMIX, SUPERTRAPP, BACKONE and the recent GERG-2004 Wide-Range Reference EOS. It is found that molecular simulation is competitive with state-of-the-art EOS in predicting JT inversion curves. The molecular based approaches (simulation and BACKONE) are superior to DDMIX and SUERTRAPP.