267 results found
Burger J, Papaioannou V, Gopinath S, et al., 2015, A hierarchical method to integrated solvent and process design of physical CO<inf>2</inf> absorption using the SAFT-γ Mie approach, AIChE Journal, Vol: 61, Pages: 3249-3269, ISSN: 0001-1541
Molecular-level decisions are increasingly recognized as an integral part of process design. Finding the optimal process performance requires the integrated optimization of process and solvent chemical structure, leading to a challenging mixed-integer nonlinear programming (MINLP) problem. The formulation of such problems when using a group contribution version of the statistical associating fluid theory, SAFT-γ Mie, to predict the physical properties of the relevant mixtures reliably over process conditions is presented. To solve the challenging MINLP, a novel hierarchical methodology for integrated process and solvent design (hierarchical optimization) is presented. Reduced models of the process units are developed and used to generate a set of initial guesses for the MINLP solution. The methodology is applied to the design of a physical absorption process to separate carbon dioxide from methane, using a broad selection of ethers as the molecular design space. The solvents with best process performance are found to be poly(oxymethylene)dimethylethers.
Gopinath S, Galindo A, Jackson G, et al., 2015, Computer aided molecular and process design using complex process and thermodynamic models: A screening based approach, Pages: 107-109
Copyright © American Institute of Chemical Engineers. All rights reserved. The design of optimal processing materials (molecules) and optimal process variables for a given process is referred to as Computer Aided Molecular and Process Design (CAMPD). Processing materials used to achieve process goals include mass separating agents (such as solvents for absorption, extraction, leaching and adsorbents), catalysts, heat transfer fluids and reaction medium solvents. Choosing processing molecules influences the optimal process variables and vice versa. Molecular and process decision variables are linked, interacting with each other in a complex manner. Hence, neither of these decisions can be made in isolation.
Nerantzis D, Adjiman CS, 2015, Deterministic Global Optimization and Transition States, 12TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING (PSE) AND 25TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING (ESCAPE), PT A, Vol: 37, Pages: 851-856, ISSN: 1570-7946
Cai Q, Adjiman CS, Brandon NP, 2014, Optimal control strategies for hydrogen production when coupling solid oxide electrolysers with intermittent renewable energies, JOURNAL OF POWER SOURCES, Vol: 268, Pages: 212-224, ISSN: 0378-7753
Pereira FE, Galindo A, Jackson G, et al., 2014, On the impact of using volume as an independent variable for the solution of P-T fluid-phase equilibrium with equations of state, COMPUTERS & CHEMICAL ENGINEERING, Vol: 71, Pages: 67-76, ISSN: 0098-1354
Kleniati P-M, Adjiman CS, 2014, Branch-and-Sandwich: a deterministic global optimization algorithm for optimistic bilevel programming problems. Part I: Theoretical development, JOURNAL OF GLOBAL OPTIMIZATION, Vol: 60, Pages: 425-458, ISSN: 0925-5001
Kleniati P-M, Adjiman CS, 2014, Branch-and-Sandwich: a deterministic global optimization algorithm for optimistic bilevel programming problems. Part II: Convergence analysis and numerical results, JOURNAL OF GLOBAL OPTIMIZATION, Vol: 60, Pages: 459-481, ISSN: 0925-5001
Dufal S, Papaioannou V, Sadeqzadeh M, et al., 2014, Prediction of Thermodynamic Properties and Phase Behavior of Fluids and Mixtures with the SAFT-gamma Mie Group-Contribution Equation of State, JOURNAL OF CHEMICAL AND ENGINEERING DATA, Vol: 59, Pages: 3272-3288, ISSN: 0021-9568
Vasileiadis M, Pantelides CC, Adjiman CS, 2014, Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule, Chemical Engineering Science, Vol: 121, Pages: 60-76, ISSN: 0009-2509
Organic molecules can crystallize in multiple structures or polymorphs, yielding crystals with very different physical and mechanical properties. The prediction of the polymorphs that may appear in nature is a challenge with great potential benefits for the development of new products and processes. A multistage crystal structure prediction (CSP) methodology is applied to axitinib, a pharmaceutical molecule with significant polymorphism arising from molecular flexibility. The CSP study is focused on those polymorphs with one molecule in the asymmetric unit. The approach successfully identifies all four known polymorphs within this class, as well as a large number of other low-energy structures. The important role of conformational flexibility is highlighted. The performance of the approach is discussed in terms of both the quality of the results and various algorithmic and computational aspects, and some key priorities for further work in this area are identified.
Rhazaoui K, Cai Q, Adjiman CS, et al., 2014, Towards the 3D modeling of the effective conductivity of solid oxide fuel cell electrodes - II. Computational parameters, CHEMICAL ENGINEERING SCIENCE, Vol: 116, Pages: 781-792, ISSN: 0009-2509
Schreckenberg JMA, Dufal S, Haslam AJ, et al., 2014, Modelling of the thermodynamic and solvation properties of electrolyte solutions with the statistical associating fluid theory for potentials of variable range, Molecular Physics, Vol: 112, Pages: 2339-2364
Siougkrou E, Galindo A, Adjiman CS, 2014, On the optimal design of gas-expanded liquids based on process performance, CHEMICAL ENGINEERING SCIENCE, Vol: 115, Pages: 19-30, ISSN: 0009-2509
Papaioannou V, Adjiman CS, Jackson G, et al., 2014, Group Contribution Methodologies for the Prediction of Thermodynamic Properties and Phase Behavior in Mixtures, Process Systems Engineering, Pages: 135-172, ISBN: 9783527316847
Pereira FE, Keskes E, Galindo A, et al., 2014, Integrated Design of CO<inf>2</inf> Capture Processes from Natural Gas, Process Systems Engineering, Pages: 231-248, ISBN: 9783527316847
Adjiman CS, Galindo A, 2014, Preface: Volume 6: Molecular Systems Engineering, ISBN: 9783527316847
Strübing H, Konstantinidis S, Karamertzanis PG, et al., 2014, Computer-Aided Methodologies for the Design of Reaction Solvents, Process Systems Engineering, Pages: 267-305, ISBN: 9783527316847
Kazantsev AV, Karamertzanis PG, Pantelides CC, et al., 2014, CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations, Process Systems Engineering, Pages: 1-42, ISBN: 9783527316847
Papaioannou V, Lafitte T, Avendano C, et al., 2014, Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments, JOURNAL OF CHEMICAL PHYSICS, Vol: 140, ISSN: 0021-9606
Gu B, Adjiman C, Xu Y, 2014, An integrated model of a spiral-wound membrane module for reverse osmosis considering the effects of winding and spacers, Pages: 566-568
Papadopoulos AI, Badr S, Chremos A, et al., 2014, Molecular design of optimum CO<inf>2</inf> capture solvents: From conceptual screening to SAFT-based validation, Pages: 382-383
© Copyright American Institute of Chemical Engineers. All rights reserved. The wide adoption of chemical absorption/desorption systems for post-combustion CO2 capture in industry is currently challenged by the high energy penalty in solvent regeneration and the environmental impacts associated with solvents and their derivatives. Intense research efforts reported in recent years are predominantly based on lab and pilot-scale experiments to select solvents which may potentially improve the overall performance of absorption/desorption CO2 capture. However, this is very challenging due to a) the highly non-ideal solvent-CO2-water chemical interactions, b) the countless combinations of potential capture solvent and blend candidates and c) the need for combined consideration of numerous thermodynamic, kinetic and sustainability properties as performance criteria prior to selecting solvents with optimum capture features. Computer-aided molecular design methods (CAMD) can help address these challenges and have been successful in supporting the synthesis of molecules with desired physical, chemical and environmental properties in non-CO2 separations . Despite extensive developments in CAMD methods, few recent works have reported their utilization in the design of CO2 capture solvents or mixtures for chemical and physical absorption using the Statistical Associating Fluid Theory with potentials of Variable Range (SAFT-VR) [2, 3] and for physical absorption using the Perturbed Chain Polar Statistical Associating Fluid Theory (PCP-SAFT) . While these approaches enable an accurate and reliable determination of solvent-process vapour-liquid equilibria, the set of few solvents screened to date will be further expanded as research efforts extend the rigorous predictive capabilities of SAFT-based models towards additional molecular structures. On the other hand, few CAMD approaches have also been reported [5, 6, 7] that use less accurate, but well-established group contr
Papadopoulos AI, Badr S, Chremos A, et al., 2014, Efficient Screening and Selection of Post-Combustion CO2 Capture Solvents, 17TH INTERNATIONAL CONFERENCE ON PROCESS INTEGRATION, MODELLING AND OPTIMISATION FOR ENERGY SAVING AND POLLUTION REDUCTION (PRES'14), Vol: 39, Pages: 211-216, ISSN: 2283-9216
We develop an approach for the screening and selection of post combustion CO2 capture solvents usingas the performance criteria the molecular and mixture properties associated with thermodynamics,reactivity and sustainability. The proposed approach involves a fast screening stage in which numeroussolvents are evaluated based on the simultaneous consideration of pure component properties. Severalproperties are specifically selected to represent the effects of molecular chemistry on the capture process.A few high-performing solvents are further evaluated using predictive models accounting for the very non-ideal mixture behaviour. The prediction of pure component properties is supported by standard groupcontribution models. The solvent-water-CO2 interactions are represented within the SAFT-VR and SAFT-γ equations of state to predict accurately the mixture vapour-liquid equilibrium behaviour. The proposed developments are tested successfully on a dataset consisting of 126 potential solvent candidates.
Adjiman CS, Galindo A, Jackson G, 2014, Molecules Matter: The Expanding Envelope of Process Design, PROCEEDINGS OF THE 8TH INTERNATIONAL CONFERENCE ON FOUNDATIONS OF COMPUTER-AIDED PROCESS DESIGN, Vol: 34, Pages: 55-64, ISSN: 1570-7946
Papadopoulos AI, Badr S, Chremos A, et al., 2014, On the efficient screening and selection of post-combustion C02 capture solvents
Kazazakis N, Adjiman CS, 2014, GLOBIE: An algorithm for the deterministic global optimization of box-constrained NLPs, PROCEEDINGS OF THE 8TH INTERNATIONAL CONFERENCE ON FOUNDATIONS OF COMPUTER-AIDED PROCESS DESIGN, Vol: 34, Pages: 669-674, ISSN: 1570-7946
Jackson G, Galindo A, Adjiman CS, et al., 2014, Employing a SAFT equation of state to obtain force fields for use in coarse-grained molecular simulations, Pages: 1231-1232
Pantelides CC, Adjiman CS, Kazantsev AV, 2014, General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules, PREDICTION AND CALCULATION OF CRYSTAL STRUCTURES: METHODS AND APPLICATIONS, Vol: 345, Pages: 25-58, ISSN: 0340-1022
Struebing H, Ganase Z, Karamertzanis PG, et al., 2013, Computer-aided molecular design of solvents for accelerated reaction kinetics, NATURE CHEMISTRY, Vol: 5, Pages: 952-957, ISSN: 1755-4330
Lafitte T, Apostolakou A, Avendano C, et al., 2013, Accurate statistical associating fluid theory for chain molecules formed from Mie segments, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606
Rhazaoui K, Cai Q, Adjiman CS, et al., 2013, Towards the 3D modeling of the effective conductivity of solid oxide fuel cell electrodes: I. Model development, CHEMICAL ENGINEERING SCIENCE, Vol: 99, Pages: 161-170, ISSN: 0009-2509
Brand CV, Rodriguez J, Galindo A, et al., 2013, Validation of a process model of CO2 capture in an aqueous solvent, using an implicit molecular based treatment of the reactions, Energy Procedia, Vol: 37, Pages: 1566-1571, ISSN: 1876-6102
A model of a desorber for the recovery of aqueous monoethanolamine (MEA) solvent following the separation of carbon dioxide (CO2) from flue gas from a fossil fuel power plant is presented. This model is derived from a previously developed absorber model, by using the same rate-based stage and physical property models. The novelty of this modeling framework lies in the integration into a rate-based process model of the state-of-the-art SAFT-VR thermodynamic model, in which the physical and chemical interactions are treated simultaneously, assuming that the chemical reactions are at equilibrium. Such an approach reduces the amount of experimental data needed to model the interactions of the solvent with CO2. The implicit treatment of the chemical reactions in this formalism obviates the need to incorporate an enhancement factor or to use experimental data for the rate of reaction. The gPROMS software is employed to implement the desorber model and pilot plant data are used for the validation, without adjusting any model parameters. Very good predictions are obtained over a wide range of operating conditions.
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