Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Abstract

Replacement of aqueous alkanolamine-based carbon capture fluids with nonaqueous alternatives may be a promising route to reduce the energy requirements of current postcombustion carbon capture processes. In line with this, the s-SAFT-γ Mie predictive group contribution Equation of State is developed toward a description of the thermodynamic properties of nonaqueous alkanolamine-based carbon capture systems in this work. A consistent and systematic methodology is used to develop s-SAFT-γ Mie group interaction parameters required for modeling these systems. This entails extending the model to the primary amine (CH 2 NH 2 /NH 2 ) and secondary alcohol (CHOH) groups, as well as their interactions with the n-alkane (CH 2 and CH 3 ) and primary alcohol (CH 2 OH/OH) groups. Parameters were also developed for the interactions of CO 2 with the n-alkane, primary alcohol, and secondary alcohol groups, respectively. The model, with its active parameter sets, generally provides a robust description of the phase equilibria of the systems considered. This renders the developed parameters suitable for expanding the model to ternary-component alkanolamine-based nonaqueous carbon capture systems in further work.

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Developing Parameters for Systems Containing Glymes and Ethylene Glycols in s-SAFT-γ Mie

“…The strategy employed in regressing s-SAFT-γ Mie parameters was discussed in previous work . Further details regarding the data fitted to each set of group interaction parameters are given in Tables and .…”

“…s-SAFT-γ Mie’s descriptions of primary alcohols and primary alcohol/ n -alkane mixtures are comparable to those obtained with SAFT-γ Mie. Building on this work, Schulze-Hulbe et al subsequently extended s-SAFT-γ Mie toward a description of nonaqueous alkanolamine-based carbon capture systems. This entailed parametrizing the model for primary amines, secondary alcohols, and alkanolamines as well as CO 2 -containing systems.…”

“…This work constitutes the second part in this series. Previously envisioned to be a two-part series, a third publication will present the final model development of s-SAFT-γ Mie for nonaqueous alkanolamine-based carbon capture systems.…”

“…In parametrizing GC SAFT EoSs such as s-SAFT-γ Mie, there is a very wide range of approaches that can be followed. As discussed previously, the absence of a standardized approach to thermodynamic modeling is concerning for model users in industry and poses a barrier to the use of advanced models in industrial settings. In light of this, a secondary aim of this work is to illustrate how group-contribution models can be parametrized consistently and systematically in the context of nonaqueous alkanolamine-based carbon capture fluids.…”

“…In light of this, a secondary aim of this work is to illustrate how group-contribution models can be parametrized consistently and systematically in the context of nonaqueous alkanolamine-based carbon capture fluids. The methodology used follows previous work on parametrizing s-SAFT-γ Mie for primary alcohols and has also been implemented in previous work extending s-SAFT-γ Mie toward nonaqueous alkanolamine-based carbon capture systems …”