ie7b00760_si_001.pdf (92.4 kB)
Evaluating Cubic Plus Association Equation of State Predictive Capacities: A Study on the Transferability of the Hydroxyl Group Associative Parameters
journal contribution
posted on 2017-05-25, 00:00 authored by André
M. Palma, Mariana B. Oliveira, António J. Queimada, João A.
P. CoutinhoTo
create a predictive method for an associative equation of state,
the parameters of a specific associative group should be transferrable
among molecules. The hydroxyl group, one of the most common associative
groups, is a good starting point for this development. On the basis
of a previous study where a modified version of the Cubic Plus Association (CPA) EoS was shown to present accurate results for alkanols with almost
constant association parameters, this work addresses branched, secondary
alcohols, 1,ω-alkanediols, and glycerol to evaluate how CPA
can handle steric hindrances and the presence of more than one hydroxyl
group. The pure component properties studied here are vapor pressure,
saturated liquid density, saturated liquid isobaric heat capacity,
and heat of vaporization. Some VLE, LLE, and GLE of binary systems
are also analyzed, showing how the modifications affect the description
of binary/multicomponent systems. Some systems containing petroleum
fluids are also analyzed.