Isobaric Vapor–Liquid Equilibria of Tertiary Amine and n-Alkane/Alkanol Binary Mixtures: Experimental Measurements and Modeling with GC-PPC-SAFT

Abstract

New isobaric vapor−liquid equilibria data were measured for N,N-dimethyl-1-butanamine + n-hexane, n-heptane, 1-propanol, 1-butanol, or 1-pentanol and N,N-dimethyl-1-octanamine + n-heptane or 1-butanol binary mixtures. The boiling temperatures of both pure amines were also investigated. For this, an ebulliometer based on Cottrell's apparatus was used. Thus, 180 new mixture data points displayed on 35 isobars were obtained in a pressure range from (29.84 to 99.83) kPa and in the full composition range. The experiments were compared with the Group contribution polar perturbed chain statistical associating fluid theory (GC-PPC-SAFT) equation of state predictions for pure amines and the mixtures containing an alkane. In the case of the systems containing an alkanol, the binary interaction parameters needed to be fitted.

Optimization of reactive extraction of C1–C4 aliphatic monocarboxylic acids from aqueous solutions: modeling solvation effect with extended‐LSER, A‐UNIFAC and SPR

“…The binary interaction parameters between C 3 N and H 2 O were obtained by fitting VLE and LLE data on the binary systems (water + tertiary amine) with a convergence yielding the average absolute deviation of %AAD = 3.6 for the selected number of experimental points Np = 89. The interaction parameters of C 3 N–OH and C 3 N–COOH groups were determined by fitting VLE data for binaries tertiary amine + alkanol (Np = 101, %AAD = 4.6), and tertiary amine + monocarboxylic acid (Np = 38, %AAD = 11), respectively. The binary interaction parameters of CH 2 CO–H 2 O and CH 2 CO–COOH groups were calculated by regressing VLE and LLE data on the binary systems ketone + water (Np = 72, %AAD = 9.1) and ketone + monocarboxylic acid (Np = 67, %AAD = 8.4).…”

Modeling of mixed-solvent electrolyte systems

“…The detailed mathematical expressions of the individual terms can be found in the original papers and are omitted here. Further details related to GC-PPC-SAFT can be obtained in refs [114][115][116][121][122][123][124][125][126][127]127]. Parameters for the GC-PPC-SAFT have been determined in previous papers while the parameters that are used in this work are presented here in table 3-5.…”

In silico design of solvents for carbon capture with simultaneous optimisation of operating conditions

“…The initial theory presented by Chapman et al (1989Chapman et al ( , 1990 based the residual Helmholtz energy as a function of the Lennard-Jones segment diameter, dispersion forces, chain length, association energy and association volume. Since then, numerous works have been published which enhance and refine the theory by adding perturbations to the Helmholtz energy equation, taking in to account a number of physical phenomena such as self-association (Huang and Radosz, 1990;Tan et al, 2003), cross-association (Rozmus et al, 2012;Rozmus et al, 2011;Nguyen et al, 2013;Nguyen-Huynh et al, 2008Kleiner and Sadowski, 2007), effects due to polar moments (Jog and Chapman, 1999;Jog et al, 2001;Ting et al, 2003;Gross, 2005;Gross and Vrabec, 2006;Kleiner and Gross, 2006), effects due to variable range attractive potentials (Amparo Galindo Lowri and Davies Alejandro Gil-Villegas George, 1998;Mac Dowell et al, 2009McCabe et al, 1999;Rodriguez et al, 2012;Avendaño et al, 2011;GilVillegas et al, 1997), effects due to fused segments rather than tangential segments (Lymperiadis et al, 2007(Lymperiadis et al, , 2008 and ionic attractions between molecules (Chen et al, 2012;Ji and Adidharma, 2010;Paduszyński and Domańska, 2012).…”