Publications
331 results found
Papaioannou V, Adjiman CS, Jackson G, et al., 2011, Group Contribution Methodologies for the Prediction of Thermodynamic Properties and Phase Behavior in Mixtures, Process Systems Engineering, Pages: 135-172, ISBN: 9783527316953
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- Citations: 14
Pereira FE, Keskes E, Galindo A, et al., 2011, Integrated Design of CO<inf>2</inf> Capture Processes from Natural Gas, Process Systems Engineering, Pages: 231-248, ISBN: 9783527316946
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- Citations: 10
Wensink HH, Jackson G, 2011, Cholesteric order in systems of helical Yukawa rods, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 23, ISSN: 0953-8984
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- Citations: 38
Varga S, Jackson G, 2011, A study of steric chirality: the chiral nematic phase of a system of chiral two-site HGO molecules, MOLECULAR PHYSICS, Vol: 109, Pages: 1313-1330, ISSN: 0026-8976
Pereira FE, Keskes E, Galindo A, et al., 2011, Integrated solvent and process design using a SAFT-VR thermodynamic description: High-pressure separation of carbon dioxide and methane, COMPUTERS & CHEMICAL ENGINEERING, Vol: 35, Pages: 474-491, ISSN: 0098-1354
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- Citations: 70
Pereira F, Galindo A, Jackson G, et al., 2011, On the impact of using a pressure solver on the solution of P,T phase equilibrium with equations of state, Pages: 335-336
Macchietto S, Hewitt GF, Coletti F, et al., 2011, Fouling in Crude Oil Preheat Trains: A Systematic Solution to an Old Problem, HEAT TRANSFER ENGINEERING, Vol: 32, Pages: 197-215, ISSN: 0145-7632
Papaioannou V, Adjiman CS, Jackson G, et al., 2011, Modeling the solid-liquid equilibrium of organic compounds with the SAFT-g, Pages: 231-232
Jackson G, Nezbeda I, 2011, 8th Liblice Conference on the Statistical Mechanics of Liquids - Brno, Czech Republic, 13-18 June 2010 FOREWORD, MOLECULAR PHYSICS, Vol: 109, Pages: 1-2, ISSN: 0026-8976
Brumby PE, Haslam AJ, de Miguel E, et al., 2011, Subtleties in the calculation of the pressure and pressure tensor of anisotropic particles from volume-perturbation methods and the apparent asymmetry of the compressive and expansive contributions, MOLECULAR PHYSICS, Vol: 109, Pages: 169-189, ISSN: 0026-8976
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- Citations: 26
Varga S, Jackson G, 2011, A study of steric chirality: the chiral nematic phase of a system of chiral two-site HGO molecules, MOLECULAR PHYSICS, Vol: 109, Pages: 1313-1330, ISSN: 0026-8976
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- Citations: 10
Pereira FE, Jackson G, Galindo A, et al., 2010, A duality-based optimisation approach for the reliable solution of (<i>P</i>, <i>T</i>) phase equilibrium in volume-composition space, FLUID PHASE EQUILIBRIA, Vol: 299, Pages: 1-23, ISSN: 0378-3812
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- Citations: 26
Dowell NM, Llovell F, Blas FJ, et al., 2010, Modelling the phase behaviour of the CO2+H2O+amine mixtures using transferable parameters with SAFT-VR - Towards solvent design, 10AIChE - 2010 AIChE Annual Meeting, Conference Proceedings
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 special 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). However, MEA-based processes suffer from a number of significant disadvantages associated with the regeneration of the MEA solvent. Recently, blends of 2-amino-2-methyl-1-propanol (AMP) and ammonia (NH2) have been shown to be particularly promising novel solvent blends for CO2 capture applications owing to a greater capacity to absorb CO2, lower energy of regeneration and a significantly improved resistance to degradation problems when compared to MEA solvents. However, in order to include this mixture in solvent and process design activities, it is necessary to develop accurate and reliable physical models with which to describe their thermophysical properties and fluid phase behaviour. To this end, 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 attractive segments with a variable dispersion range, and a number of short-ranged off-centre attractive square-well sites are used to mediate the strong anisotropic interactions in the fluids. Following previous work on MEA, we propose an asymmetric model of AMP. By asymmetric we mean that we explicitly discriminate between the primary amine functional group and the hydroxyl functional group on the AMP m
Georgiadis A, Llovell F, Bismarck A, et al., 2010, Interfacial tension measurements and modelling of (carbon dioxide plus <i>n</i>-alkane) and (carbon dioxide plus water) binary mixtures at elevated pressures and temperatures, JOURNAL OF SUPERCRITICAL FLUIDS, Vol: 55, Pages: 743-754, ISSN: 0896-8446
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- Citations: 110
Sampayo JG, Blas FJ, de Miguel E, et al., 2010, Monte Carlo Simulations of the Liquid-Vapor Interface of Lennard-Jones Diatomics for the Direct Determination of the Interfacial Tension Using the Test-Area Method, JOURNAL OF CHEMICAL AND ENGINEERING DATA, Vol: 55, Pages: 4306-4314, ISSN: 0021-9568
Mac Dowell N, Florin N, Buchard A, et al., 2010, An Overview of CO2 capture technologies, Energy and Environmental Science, Vol: 3, Pages: 1645-1669
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
Sampayo JG, Malijevsky A, Mueller EA, et al., 2010, Communications: Evidence for the role of fluctuations in the thermodynamics of nanoscale drops and the implications in computations of the surface tension, JOURNAL OF CHEMICAL PHYSICS, Vol: 132, ISSN: 0021-9606
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- Citations: 72
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
Ahlström P, Aim K, Dohrn R, et al., 2010, A survey of the role of thermodynamics and transport properties in ChE university education in Europe and the USA, Chemical Engineering Education, Vol: 44, Pages: 35-43, ISSN: 0009-2479
A survey was conducted on the role of thermodynamics and transport properties (TTP) in chemical engineering (ChE) university education in Europe and the US. The survey focused on examining the role of undergraduate and post-graduate programs in Europe and the US. Responses received from 136 universities from 20 different European countries and the US were analyzed and the findings were presented. The survey was conducted by an international team of chemical engineering professionals from academic institutions and the industry using a Web-based surveying system. The findings revealed that more than 70% of the universities that responded to the survey offered a B.Sc. degree in chemical engineering, while 65% offered an M.Sc. degree and 55% offered a Ph.D. degree. It was also revealed that most of the universities offered at least two courses of TTP in the chemical engineering curricula.
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
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.
Verhoeff AA, Wensink HH, Vis M, et al., 2009, Liquid Crystal Phase Transitions in Systems of Colloidal Platelets with Bimodal Shape Distribution, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 113, Pages: 13476-13484, ISSN: 1520-6106
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- Citations: 24
Wensink HH, Jackson G, 2009, Generalized van der Waals theory for the twist elastic modulus and helical pitch of cholesterics, JOURNAL OF CHEMICAL PHYSICS, Vol: 130, ISSN: 0021-9606
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- Citations: 48
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
Franco-Melgar M, Haslam AJ, Jackson G, 2009, Advances in generalised van der Waals approaches for the isotropic-nematic fluid phase equilibria of thermotropic liquid crystals-an algebraic equation of state for attractive anisotropic particles with the Onsager trial function, MOLECULAR PHYSICS, Vol: 107, Pages: 2329-2358, ISSN: 0026-8976
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- Citations: 32
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
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