A practical equation of state for non-spherical and asymmetric systems for application at high pressures. Part 1: Development of the pure component model

作者：du Rand Marlie; Nieuwoudt Izak; Schwarz Cara E; Knoetze Johannes H^*

来源：Canadian Journal of Chemical Engineering, 2012, 90(3): 584-596.

DOI：10.1002/cjce.20543

• PHCT
• high pressure
• supercritical
• n-alkanes
• phase behaviour

A practical, mathematically and computationally simple, equation of state (EOS) has been developed to accurately describe pure component phase behaviour of spherical and chain-like molecules. The EOS consists of a newly developed hard sphere model and a perturbation term based on the Barker and Henderson approach using the Chen and Kreglewski intermolecular potential model and a double constrained summation as a mathematical expression thereof. The perturbed hard chain theory (PHCT) approach is used to extend the EOS to non-spherical molecules. The EOS compares well with other more complex models such as the simplified perturbed hard chain theory (SPHCT) and statistically associating fluid theory (SAFT) models and will be extended to describe mixtures in Part 2 of this series.

• 出版日期2012-6