Publications
254 results found
Llovell F, Galindo A, Blas FJ, et al., 2010, Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range, JOURNAL OF CHEMICAL PHYSICS, Vol: 133, ISSN: 0021-9606
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- Citations: 77
Karamertzanis PG, Raiteri P, Galindo A, 2010, The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 6, Pages: 1590-1607, ISSN: 1549-9618
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- Citations: 28
Mac Dowell N, Llovell F, Adjiman CS, et al., 2010, Modeling the Fluid Phase Behavior of Carbon Dioxide in Aqueous Solutions of Monoethanolamine Using Transferable Parameters with the SAFT-VR Approach, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol: 49, Pages: 1883-1899, ISSN: 0888-5885
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- Citations: 115
Mac Dowell N, Galindo A, Jackson G, et al., 2010, Integrated solvent and process design for the reactive separation of CO₂ from flue gas, 20TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING, Vol: 28, Pages: 1231-1236, ISSN: 1570-7946
McCabe C, Galindo A, 2010, SAFT Associating Fluids and Fluid Mixtures, APPLIED THERMODYNAMICS OF FLUIDS, Editors: Goodwin, Sengers, Peters, Publisher: ROYAL SOC CHEMISTRY, Pages: 215-279, ISBN: 978-1-84755-806-0
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- Citations: 105
Pereira FE, Jackson G, Galindo A, et al., 2010, Robust algorithms for the calculation of phase equilibrium, 20TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING, Vol: 28, Pages: 79-84, ISSN: 1570-7946
Struebing H, Karamertzanis PG, Pistikopoulos EN, et al., 2010, Solvent design for a Menschutkin reaction by using CAMD and DFT calculations, 20th European Symposium on Computer Aided Process Engineering (ESCAPE), Publisher: ELSEVIER SCIENCE BV, Pages: 1291-1296, ISSN: 1570-7946
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- Citations: 3
Mac Dowell N, Galindo A, Adjiman CS, et al., 2009, Modelling the phase behaviour of the CO2+H2O+ Amine Mixtures Using Transferable Parameters with SAFT-VR, Conference Proceedings - 2009 AIChE Annual Meeting, 09AIChE
The reduction in CO2 emissions from anthropogenic sources has become a topic of widespread interest in recent years. As the power generation sector is by far the largest stationary-point-source of CO2, being responsible for approximately 35% of total global CO2 emissions this issue has particular relevance for the energy sector. The current method of choice for large-scale CO2 capture is amine-based chemisorption; typically in packed columns, with the solvent of choice being a primary alkanolamine: monoethanolamine (MEA). Despite the widespread use if this technique, there is an ongoing debate as to how best to model these systems, owing to the complex reactions and phase equilibrium they exhibit. To capture the interactions that occur in these systems, we use the statistical associating fluid theory (SAFT). This is a molecular approach, specifically suited to hydrogen-bonding, chain-like fluids. In this contribution we use the SAFT approach for potentials of variable range (SAFT-VR) to calculate the fluid phase behaviour of amine + H2O + CO2 mixtures. The molecules are modelled as homonuclear chains of bonded square-well segments of variable range, and a number of short-ranged off-centre attractive square-well sites are used to mediate the anisotropic effects due to association in the fluids. We model MEA as a pair of tangentially bonded homonuclear spherical segments. Six distinct association sites are required to mediate the hydrogen bonding interactions exhibited by this molecule. In discriminating between potential models of MEA, we consider both symmetric models - where no distinction is made between the functional groups on MEA - and asymmetric models of MEA - where we explicitly consider the multifunctional nature of MEA. We find that despite giving an adequate description of the MEA + H2O phase behaviour a purely symmetric model of MEA is not suitable for describing either the phase behaviour MEA + CO2 binary mixture or that of the MEA + CO2 + H2O mixture.
Carolina dos Ramos M, Docherty H, Blas FJ, et al., 2009, Application of the generalised SAFT-VR approach for long-ranged square-well potentials to model the phase behaviour of real fluids, FLUID PHASE EQUILIBRIA, Vol: 276, Pages: 116-126, ISSN: 0378-3812
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- Citations: 32
Pollock M, Adjiman CS, Galindo A, et al., 2009, Integrated Modeling of Mixture Fluid Phase Equilibrium Experiments Using SAFT-VR Applied to Xenon plus Diborane, Xenon plus Cyclopropane, Xenon plus Boron Trifluoride, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol: 48, Pages: 2188-2198, ISSN: 0888-5885
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- Citations: 2
Giovanoglou A, Galindo A, Jackson G, et al., 2009, Fluid phase stability and equilibrium calculations in binary mixtures Part I: Theoretical development for non-azeotropic mixtures, FLUID PHASE EQUILIBRIA, Vol: 275, Pages: 79-94, ISSN: 0378-3812
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- Citations: 10
Giovanoglou A, Adjiman CS, Jackson G, et al., 2009, Fluid phase stability and equilibrium calculations in binary mixtures Part II: Application to single-point calculations and the construction of phase diagrams, FLUID PHASE EQUILIBRIA, Vol: 275, Pages: 95-104, ISSN: 0378-3812
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- Citations: 12
Lymperiadis A, Adjiman CS, Jackson G, et al., 2008, A generalisation of the SAFT-gamma group contribution method for groups comprising multiple spherical segments, FLUID PHASE EQUILIBRIA, Vol: 274, Pages: 85-104, ISSN: 0378-3812
A new group contribution (GC) approach based on the statistical associating fluid theory (SAFT-gamma) has recently been proposed [A. Lymperiadis, C. S. Adjiman, A. Galindo, G. Jackson, J. Chem. Phys. 127 (2007) 234903]. In this continuum equation of state CC approach, the molecules are formed from fused heteronuclear spherical segments each of which represents a distinct chemical functional group. The different segments are characterised by size and attractive energy (well-depth and range) parameters, and a shape-factor parameter which describes the contribution that each segment makes to the overall molecular properties. In addition a number of bonding sites are included on a given segment to deal with association interactions where appropriate; the association between sites introduces two additional energy and range parameters. Our heteronuclear molecular models are thus fundamentally different from the homonuclear models employed with other GC versions of SAFT in which the GC concept is introduced to obtain average molecular parameters. In the Current work, we generalise the SAFY-gamma equation of state to treat chemical groups which are represented by more than a single spherical segment. This allows for a good description of the properties of large functional groups such as carboxyl and carbonyl groups. The original parameter table for the CH(3), CH(2), CH(3)CH, ACH (where AC denotes an aromatic carbon), ACCH(2), CH(2)=, CH= and OH groups is now extended to include the C=O, COCH, and NH(2) groups by examining the vapour-liquid equilibria (VLE) of pure 2-ketones, carboxylic acids, and primary amines. It is demonstrated that the proposed theory provides an excellent description of the vapour-liquid equilibria for all of the chemical families considered, and that the new group parameters can be used in a predictive fashion to model the phase behaviour of larger compounds not included in the estimation database. One of the principal advantages of the SAFT-gamma for
Cuetos A, Galindo A, Jackson G, 2008, Thermotropic Biaxial Liquid Crystalline Phases in a Mixture of Attractive Uniaxial Rod and Disk Particles, PHYSICAL REVIEW LETTERS, Vol: 101, ISSN: 0031-9007
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- Citations: 51
Schreckenberg JMA, Adjiman CS, Galindo A, et al., 2008, Modelling the fluid phase behaviour in aqueous surfactant and water + oil + surfactant solutions and the effects of added salts, AIChE Annual Meeting, Conference Proceedings
Surfactants are widely used due to their amphiphilic properties and their solubility in water and many organic solvents. The phase behaviour of surfactant mixtures is therefore of great interest, both from the scientific and industrial perspective. Transferable molecular models of the alykylpolyoxyethylene (C 1E j) non-ionic surfactants are developed within the Wertheim TPT1 formalism for use with the statistical association fluid theory for potentials of variable range (SAFT-VR). Short-range attractive interaction sites allow the explicit treatment of water and surfactant hydrogen bonding. The fluid phase equilibria of binary aqueous surfactant solutions are examined with a particular emphasis on the regions of liquid immiscibility known as closed-loop regions. Additional association sites for the surfactant are used to better describe the experimental closed-loop; the physical significance of these extra sites can be explained in terms of the micellar aggregation of the surfactants where only the hydrophilic head groups are exposed to water so that the solubility of the surfactant is effectively one of a fully hydrophilic chain with sites all along its length. The fluid phase equilibria of ternary water + hydrocarbon (oil) + C iE j solutions are examined to represent the liquid two and three phase regions. Transferable molecular interaction parameters are determined which give an excellent description of the phase behaviour of these systems. The interaction parameters provide a predictive platform for surfactant mixtures of various molecular weights and permit to examine global behaviour. The pressure dependence of the liquid phase behaviour in these systems is also studied. The closed-loop is observed to diminish with increasing pressures. At low pressures and with increasing temperature the three phase region in water + oil + C iE
Clark GNI, Galindo A, Jackson G, 2008, Study of the closed-loop immiscibility of polyethylene glycol aqueous solutions with the statisitcal associating fluid theory, AIChE Annual Meeting, Conference Proceedings
Haslam AJ, Galindo A, Jackson G, 2008, Predicting binary interaction parameters for use in modelling fluid mixtures, AIChE Annual Meeting, Conference Proceedings
Pereira FE, Keskes E, Adjiman CS, et al., 2008, A physical absorption process for the capture of CO2 from CO2-rich natural gas streams using hydrocarbon solvents, with post-capture CO2 re-compression, AIChE 100 - 2008 AIChE Annual Meeting, Conference Proceedings
The increasing importance of natural gas as a source of energy poses difficult gas separation design challenges, as the high flow-rate streams recovered from gas fields are at high pressures (typically about 10MPa) and can contain a high proportion of CO2 (up to 70%). Conventional separation techniques are usually restricted to low CO2 content or low pressure feeds, and consequently there is a pressing need for an alternative process that is appropriate for such a scenario. In addition, increasingly stringent regulation of CO2 emissions has rendered release of CO2 to the atmosphere more difficult. There is growing pressure for the captured CO2 to be re-compressed before it may be re-injected and re-used on site, or transported for further use elsewhere. This step is energy intensive, and could potentially change the economic outlook of the separation process, and consequently the entire natural gas production operation. A process for the separation of gaseous CO2/CH4 has been developed, capable of economically treating natural gas feeds at the high pressures and CO2 concentrations mentioned. The process has been modelled for a system comprising methane, CO2 and alkane solvent. The separation process model includes absorption and desorption units, as well as heat exchangers and a CO2 re-compression stage. An advanced equation of state, SAFT-VR, has been employed in this study. This facilitates accurate representation of the complex thermodynamic and fluid-phase equilibrium behaviour of high pressure/temperature CO2-hydrocarbon mixtures. The work has been carried out using the modelling-optimisation software gPROMS. The process is optimised by considering an economic objective over a 15-year lifetime. In addition to finding the best equipment sizes and operating conditions, the alkane chain length of the physical solvent is also treated as an optimisation variable, to achieve the most cost effective absorption for differing CO2 content. Several case studies are examin
Llovell F, Galindo A, Jackson G, et al., 2008, Modeling interfacial properties of real fluids involved in enhanced oil recovery through the use of a density functional theory based on the saft-Vr Eos, AIChE Annual Meeting, Conference Proceedings
Lafitte T, Galindo A, Adjiman CS, et al., 2008, Accurate perturbation theory for chains of soft-core attractive segments of arbitrary softness, AIChE Annual Meeting, Conference Proceedings
Lymperiadis A, Adjiman CS, Galindo A, et al., 2008, Molecular based group contribution approaches for the prediction of the thermophysical properties of fluids, AIChE Annual Meeting, Conference Proceedings
Dowell NM, Adjiman CS, Galindo A, et al., 2008, Modeling CO2 capture in amine solvents with an advanced association model: Process optimisation and a platform for solvent design, AIChE Annual Meeting, Conference Proceedings
Giner B, Sheldon T, Pollock M, et al., 2008, An approach for developing intermolecular models for use within Saft-Vr from quantum mechanical calculations and experimental data, AIChE Annual Meeting, Conference Proceedings
Clark GNI, Galindo A, Jackson G, et al., 2008, Modeling and understanding closed-loop liquid - Liquid immiscibility in aqueous solutions of poly(ethylene glycol) using the SAFT-VR approach with transferable parameters, MACROMOLECULES, Vol: 41, Pages: 6582-6595, ISSN: 0024-9297
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- Citations: 46
Haslam AJ, Galindo A, Jackson G, 2008, Prediction of binary intermolecular potential parameters for use in modelling fluid mixtures, FLUID PHASE EQUILIBRIA, Vol: 266, Pages: 105-128, ISSN: 0378-3812
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- Citations: 117
Lymperiadis A, Adjiman CS, Galindo A, et al., 2008, A heteronuclear group contribution method for associating chain molecules (SAFT-γ), 18TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING, Vol: 25, Pages: 871-876, ISSN: 1570-7946
Lymperiadis A, Adjiman CS, Galindo A, et al., 2007, A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-γ), JOURNAL OF CHEMICAL PHYSICS, Vol: 127, ISSN: 0021-9606
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- Citations: 203
dos Ramos MC, Blas FJ, Galindo A, 2007, Modelling the phase equilibria and excess properties of the water plus carbon dioxide binary mixture, 11th International Conference on Propeties and Phase Equilibria for Product and Process Design, Publisher: ELSEVIER SCIENCE BV, Pages: 359-365, ISSN: 0378-3812
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- Citations: 51
dos Ramos MC, Blas FJ, Galindo A, 2007, Phase equilibria, excess properties, and Henry's constants of the water plus carbon dioxide binary mixturet, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 111, Pages: 15924-15934, ISSN: 1932-7447
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- Citations: 51
Paricaud P, Galindo A, Jackson G, 2007, Examining the effect of chain length polydispersity on the phase behavior of polymer solutions with the statistical associating fluid theory (Wertheim TPT1) using discrete and continuous distributions, JOURNAL OF CHEMICAL PHYSICS, Vol: 127, ISSN: 0021-9606
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- Citations: 12
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