Enabling the direct solution of challenging computer-aided molecular and process design problems: Chemical absorption of carbon dioxide

Adjiman, 2000, Global optimization of mixed-integer nonlinear problems, AIChE J., 46, 1769, 10.1002/aic.690460908 Adjiman, 2014, Molecules matter: the expanding envelope of process design, Vol. 34, 55, 10.1016/B978-0-444-63433-7.50007-9 Adjiman, 2021, Process systems engineering perspective on the design of materials and molecules, Ind. Eng. Chem. Res., 60, 5194, 10.1021/acs.iecr.0c05399 Alhajaj, 2016, A techno-economic analysis of post-combustion CO2 capture and compression applied to a combined cycle gas turbine: Part I. A parametric study of the key technical performance indicators, Int. J. Greenh. Gas Control, 44, 26, 10.1016/j.ijggc.2015.10.022 Arcis, 2012, Measurement and modeling of enthalpy of solution of carbon dioxide in aqueous solutions of diethanolamine at temperatures of (322.5 and 372.9) K and pressures up to 3 MPa, J. Chem. Eng. Data, 57, 840, 10.1021/je201012e Austin, 2016, Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques, Chem. Eng. Res. Des., 116, 2, 10.1016/j.cherd.2016.10.014 Bailey, 2005, Post-combustion decarbonisation processes, Oil Gas Sci. Technol., 60, 461, 10.2516/ogst:2005028 Bardow, 2010, Continuous-molecular targeting for integrated solvent and process design, Ind. Eng. Chem. Res., 49, 2834, 10.1021/ie901281w Bernhardsen, 2017, A review of potential amine solvents for CO2 absorption process: Absorption capacity, cyclic capacity and pKa, Int. J. Greenh. Gas Control, 61, 27, 10.1016/j.ijggc.2017.03.021 Bommareddy, 2010, Simultaneous solution of process and molecular design problems using an algebraic approach, Comput. Chem. Eng., 34, 1481, 10.1016/j.compchemeng.2010.02.015 Borhani, 2019, Role of solvents in CO2 capture processes: The review of selection and design methods, Renew. Sustain. Energy Rev., 114, 10.1016/j.rser.2019.109299 Boston, 1980, Inside-out algorithms for multicomponent separation process calculations, Vol. 124, 135 Bowskill, 2020, Beyond a heuristic analysis: integration of process and working-fluid design for organic Rankine cycles, Mol. Syst. Des. Eng., 5, 493, 10.1039/C9ME00089E Burger, 2015, A hierarchical method to integrated solvent and process design of physical CO2 absorption using the SAFT-γ Mie approach, AIChE J., 61, 3249, 10.1002/aic.14838 Buxton, 1999, Optimal design of solvent blends for environmental impact minimization, AIChE J., 45, 817, 10.1002/aic.690450415 Chao, 2021, Post-combustion carbon capture, Renew. Sustain. Energy Rev., 138, 10.1016/j.rser.2020.110490 Choi, 2014, Carbon dioxide absorption into aqueous blends of methyldiethanolamine (MDEA) and alkyl amines containing multiple amino groups, Ind. Eng. Chem. Res., 53, 14451, 10.1021/ie502434m Chong, 2017, Design of ionic liquid as carbon capture solvent for a bioenergy system: Integration of bioenergy and carbon capture systems, ACS Sustain. Chem. Eng., 5, 5241, 10.1021/acssuschemeng.7b00589 Chowdhury, 2013, CO2 capture by tertiary amine absorbents: a performance comparison study, Ind. Eng. Chem. Res., 52, 8323, 10.1021/ie400825u Chremos, 2016, Modelling the phase and chemical equilibria of aqueous solutions of alkanolamines and carbon dioxide using the SAFT-γ SW group contribution approach, Fluid Phase Equilib., 407, 280, 10.1016/j.fluid.2015.07.052 Dufal, 2014, Prediction of thermodynamic properties and phase behavior of fluids and mixtures with the SAFT-γ mie group-contribution equation of state, J. Chem. Eng. Data, 59, 3272, 10.1021/je500248h Duran, 1986, An outer-approximation algorithm for a class of mixed-integer nonlinear programs, Math. Program., 36, 307, 10.1007/BF02592064 Eden, 2004, A novel framework for simultaneous separation process and product design, Chem. Eng. Process.: Process Intensif., 43, 595, 10.1016/j.cep.2003.03.002 Eljack, 2007, Simultaneous process and molecular design—A property based approach, AIChE J., 53, 1232, 10.1002/aic.11141 Fleitmann, 2021, COSMO-susCAMPD: Sustainable solvents from combining computer-aided molecular and process design with predictive life cycle assessment, Chem. Eng. Sci., 245, 10.1016/j.ces.2021.116863 Fletcher, 1994, Solving mixed integer nonlinear programs by outer approximation, Math. Program., 66, 327, 10.1007/BF01581153 Floudas, 1995 Gil-Villegas, 1997, Statistical associating fluid theory for chain molecules with attractive potentials of variable range, J. Chem. Phys., 106, 4168, 10.1063/1.473101 Gopinath, 2017 Gopinath, 2016, Outer approximation algorithm with physical domain reduction for computer-aided molecular and separation process design, AIChE J., 62, 3484, 10.1002/aic.15411 Graham, 2020 Gross, 2001, Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules, Ind. Eng. Chem. Res., 40, 1244, 10.1021/ie0003887 Grossmann, 2002, 55 Gurkan, 2010, Molecular design of high capacity, low viscosity, chemically tunable ionic liquids for CO2 capture, J. Phys. Chem. Lett., 1, 3494, 10.1021/jz101533k Gurobi Optimization, LLC, 2022 Harper, 1999, Computer-aided molecular design with combined molecular modeling and group contribution, Fluid Phase Equilib., 158, 337, 10.1016/S0378-3812(99)00089-8 Haslam, 2020, Expanding the applications of the SAFT-γ mie group-contribution equation of state: Prediction of thermodynamic properties and phase behavior of mixtures, J. Chem. Eng. Data, 65, 5862, 10.1021/acs.jced.0c00746 Hostrup, 1999, Design of environmentally benign processes: integration of solvent design and separation process synthesis, Comput. Chem. Eng., 23, 1395, 10.1016/S0098-1354(99)00300-2 Hsu, 2002, Viscosity estimation at low temperatures (Tr <0.75) for organic liquids from group contributions, Chem. Eng. J., 88, 27, 10.1016/S1385-8947(01)00249-2 Hukkerikar, 2012, Estimation of environment-related properties of chemicals for design of sustainable processes: development of group-contribution+ (GC+) property models and uncertainty analysis, J. Chem. Inf. Model., 52, 2823, 10.1021/ci300350r Hukkerikar, 2012, Group-contribution + (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis, Fluid Phase Equilib., 321, 25, 10.1016/j.fluid.2012.02.010 Hutacharoen, 2017, Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals, Ind. Eng. Chem. Res., 56, 10856, 10.1021/acs.iecr.7b00899 IEA, 2011 IPCC, 2021 Karunanithi, 2006, A computer-aided molecular design framework for crystallization solvent design, Chem. Eng. Sci., 61, 1247, 10.1016/j.ces.2005.08.031 Khalit, 2019 Klamt, 2010, COSMO-RS: An alternative to simulation for calculating thermodynamic properties of liquid mixtures, Annu. Rev. Chem. Biomol. Eng., 1, 101, 10.1146/annurev-chembioeng-073009-100903 Kocis, 1989, Computational experience with DICOPT solving MINLP problems in process systems engineering, Comput. Chem. Eng., 13, 307, 10.1016/0098-1354(89)85008-2 Kokossis, 2010, On the use of systems technologies and a systematic approach for the synthesis and the design of future biorefineries, Comput. Chem. Eng., 34, 1397, 10.1016/j.compchemeng.2010.02.021 Lampe, 2014, Simultaneous optimization of working fluid and process for organic Rankine cycles using PC-SAFT, Ind. Eng. Chem. Res., 53, 8821, 10.1021/ie5006542 Lampe, 2015, Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT, Comput. Chem. Eng., 81, 278, 10.1016/j.compchemeng.2015.04.008 Lee, 2022 Lee, 2021, An approach for simultaneous computer-aided solvent design and process design for CO2 chemical absorption processes, Vol. 50, 167 Lee, 2023 Lee, 2020, A comparative study of multi-objective optimization methodologies for molecular and process design, Comput. Chem. Eng., 136, 10.1016/j.compchemeng.2020.106802 Mac Dowell, 2010, Integrated solvent and process design for the reactive separation of CO2 from flue gas, Vol. 28, 1231, 10.1016/S1570-7946(10)28206-8 Maranas, 1997, Optimal molecular design under property prediction uncertainty, AIChE J., 43, 1250, 10.1002/aic.690430514 Marrero, 2001, Group-contribution based estimation of pure component properties, Fluid Phase Equilib., 183, 183, 10.1016/S0378-3812(01)00431-9 Mota-Martinez, 2017, Solvent selection and design for CO2 capture – how we might have been missing the point, Sustain. Energy Fuels, 1, 2078, 10.1039/C7SE00404D Muchan, 2017, Effect of number of hydroxyl group in sterically hindered alkanolamine on CO2 capture activity, Energy Procedia, 114, 1966, 10.1016/j.egypro.2017.03.1328 Ng, 2015, Challenges and opportunities in computer-aided molecular design, Comput. Chem. Eng., 81, 115, 10.1016/j.compchemeng.2015.03.009 Odele, 1993, Computer aided molecular design: a novel method for optimal solvent selection, Fluid Phase Equilib., 82, 47, 10.1016/0378-3812(93)87127-M Oyarzún, 2011, Integration of process and solvent design towards a novel generation of CO2 absorption capture systems, Energy Procedia, 4, 282, 10.1016/j.egypro.2011.01.053 Papadopoulos, 2016, Computer-aided molecular design and selection of CO2 capture solvents based on thermodynamics, reactivity and sustainability, Mol. Syst. Des. Eng., 1, 313, 10.1039/C6ME00049E Papadopoulos, 2006, Efficient integration of optimal solvent and process design using molecular clustering, Chem. Eng. Sci., 61, 6316, 10.1016/j.ces.2006.06.006 Papadopoulos, 2006, Multiobjective molecular design for integrated process-solvent systems synthesis, AIChE J., 52, 1057, 10.1002/aic.10715 Papadopoulos, 2021, Molecular engineering of sustainable phase-change solvents: from digital design to scaling-up for CO2 capture, Chem. Eng. J., 420, 10.1016/j.cej.2020.127624 Papadopoulos, 2010, On the systematic design and selection of optimal working fluids for Organic Rankine Cycles, Appl. Therm. Eng., 30, 760, 10.1016/j.applthermaleng.2009.12.006 Papadopoulos, 2013, Toward optimum working fluid mixtures for organic rankine cycles using molecular design and sensitivity analysis, Ind. Eng. Chem. Res., 52, 12116, 10.1021/ie400968j Papadopoulos, 2018, Computer aided molecular design: Fundamentals, methods and applications, Chem. Mol. Sci. Chem. Eng. Papaioannou, 2014, Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments, J. Chem. Phys., 140, 10.1063/1.4851455 Perdomo, 2021, Description of the thermodynamic properties and fluid-phase behavior of aqueous solutions of linear, branched, and cyclic amines, AIChE J., 67, 10.1002/aic.17194 Perdomo, 2023, A predictive group-contribution framework for the thermodynamic modelling of CO2 absorption in cyclic amines, alkyl polyamines, alkanolamines and phase-change amines: New data and SAFT-γ mie parameters, Fluid Phase Equilib., 566, 10.1016/j.fluid.2022.113635 Pereira, 2012, The HELD algorithm for multicomponent, multiphase equilibrium calculations with generic equations of state, Comput. Chem. Eng., 36, 99, 10.1016/j.compchemeng.2011.07.009 Pereira, 2011, Integrated solvent and process design using a SAFT-VR thermodynamic description: High-pressure separation of carbon dioxide and methane, Comput. Chem. Eng., 35, 474, 10.1016/j.compchemeng.2010.06.016 Process Systems Engineering, 1997 Ramachandran, 2006, Kinetics of the absorption of CO2 into mixed aqueous loaded solutions of monoethanolamine and methyldiethanolamine, Ind. Eng. Chem. Res., 45, 2608, 10.1021/ie0505716 Rennen, 2011, Enhancement of sandwich algorithms for approximating higher-dimensional convex pareto sets, INFORMS J. Comput., 23, 493, 10.1287/ijoc.1100.0419 Rodriguez, 2012, Modelling the fluid phase behaviour of aqueous mixtures of multifunctional alkanolamines and carbon dioxide using transferable parameters with the SAFT-VR approach, Mol. Phys., 110, 1325, 10.1080/00268976.2012.665504 Roughton, 2012, Simultaneous design of ionic liquid entrainers and energy efficient azeotropic separation processes, Comput. Chem. Eng., 42, 248, 10.1016/j.compchemeng.2012.02.021 Russell, 1983, A flexible and reliable method solves single-tower and crude-distillation-column problems, Chem. Eng. (New York, NY), 90, 52 Scheffczyk, 2018, COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS, Mol. Syst. Des. Eng., 3, 645, 10.1039/C7ME00125H Schilling, 2020, Integrating superstructure-based design of molecules, processes, and flowsheets, AIChE J., 66, 10.1002/aic.16903 Schilling, 2017, 1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT, Chem. Eng. Sci., 159, 217, 10.1016/j.ces.2016.04.048 Schilling, 2017, From molecules to dollars: integrating molecular design into thermo-economic process design using consistent thermodynamic modeling, Mol. Syst. Des. Eng., 2, 301, 10.1039/C7ME00026J Silva-Beard, 2022, Optimal computer-aided molecular design of ionic liquid mixtures for post-combustion carbon dioxide capture, Comput. Chem. Eng., 157, 10.1016/j.compchemeng.2021.107622 Stavrou, 2014, Continuous molecular targeting–computer-aided molecular design (CoMT–CAMD) for simultaneous process and solvent design for CO2 capture, Ind. Eng. Chem. Res., 53, 18029, 10.1021/ie502924h Stephenson, 1993, Mutual solubility of water and aliphatic amines, J. Chem. Eng. Data, 38, 625, 10.1021/je00012a039 UNFCCC, 2015 Viswanathan, 1990, A combined penalty function and outer-approximation method for MINLP optimization, Comput. Chem. Eng., 14, 769, 10.1016/0098-1354(90)87085-4 Wang, 2020, Carbon capture from flue gas and the atmosphere: A perspective, Front. Energy Res., 8, 10.3389/fenrg.2020.560849 Zhang, 2019, Phase change solvents for post-combustion CO2 capture: Principle, advances, and challenges, Appl. Energy, 239, 876, 10.1016/j.apenergy.2019.01.242 Zhou, 2017, A hybrid stochastic–deterministic optimization approach for integrated solvent and process design, Chem. Eng. Sci., 159, 207, 10.1016/j.ces.2016.03.011