Publications
254 results found
Diamanti A, Adjiman C, Galindo A, 2014, Systematic study of the accuracy of Conventional Transition State Theory in the calculations of the kinetics of a gas-phase reaction, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
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
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- Citations: 28
Markides CN, Solanki R, Galindo A, 2014, Working fluid selection for a two-phase thermofluidic oscillator: Effect of thermodynamic properties, APPLIED ENERGY, Vol: 124, Pages: 167-185, ISSN: 0306-2619
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- Citations: 27
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
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
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- Citations: 1
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
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- Citations: 2
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
A generalization of the recent version of the statistical associating fluid theory for variable range Mie potentials [Lafitte et al., J. Chem. Phys. 139, 154504 (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH3, CH2, and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative propert
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
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 [1]. 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) [4]. 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 contribution methods to screen a much wider set of molecular structures by approximat
Papadopoulos AI, Badr S, Chremos A, et al., 2014, On the efficient screening and selection of post-combustion C02 capture solvents
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.
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
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
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- Citations: 37
Galindo A, Masters A, 2014, Thermodynamics 2013 Conference, Manchester, UK, 3-6 September 2013 FOREWORD, MOLECULAR PHYSICS, Vol: 112, Pages: 2199-2202, ISSN: 0026-8976
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- Citations: 4
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
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- Citations: 122
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
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- Citations: 347
Horton RM, Haslam AJ, Galindo A, et al., 2013, New methods for calculating the free energy of charged defects in solid electrolytes, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 25, ISSN: 0953-8984
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- Citations: 2
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.
Rozmus J, de Hemptinne J-C, Galindo A, et al., 2013, Modeling of Strong Electrolytes with ePPC-SAFT up to High Temperatures, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol: 52, Pages: 9979-9994, ISSN: 0888-5885
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- Citations: 63
Solanki R, Galindo A, Markides CN, 2013, The role of heat exchange on the behaviour of an oscillatory two-phase low-grade heat engine, APPLIED THERMAL ENGINEERING, Vol: 53, Pages: 177-187, ISSN: 1359-4311
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- Citations: 22
Cristino AF, Rosa S, Morgado P, et al., 2013, High-temperature vapour-liquid equilibrium for the (water plus alcohol) systems and modelling with SAFT-VR: 2. Water-1-propanol, JOURNAL OF CHEMICAL THERMODYNAMICS, Vol: 60, Pages: 15-18, ISSN: 0021-9614
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- Citations: 10
Cristino AF, Rosa S, Morgado P, et al., 2013, High-temperature vapour-liquid equilibrium for the water-alcohol systems and modeling with SAFT-VR: 1. Water-ethanol, 18th Symposium on Thermophysical Properties, Publisher: ELSEVIER SCIENCE BV, Pages: 48-53, ISSN: 0378-3812
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- Citations: 15
Avendano C, Lafitte T, Adjiman CS, et al., 2013, SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 117, Pages: 2717-2733, ISSN: 1520-6106
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- Citations: 116
Forte E, Galindo A, Trusler JPM, 2013, Experimental and molecular modelling study of the three-phase behaviour of (propane plus carbon dioxide plus water) at reservoir conditions, JOURNAL OF SUPERCRITICAL FLUIDS, Vol: 75, Pages: 30-42, ISSN: 0896-8446
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- Citations: 11
Forte E, Llovell F, Trusler JPM, et al., 2013, Application of the statistical associating fluid theory for potentials of variable range (SAFT-VR) coupled with renormalisation-group (RG) theory to model the phase equilibria and second-derivative properties of pure fluids, FLUID PHASE EQUILIBRIA, Vol: 337, Pages: 274-287, ISSN: 0378-3812
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- Citations: 23
Rahman S, Braga C, Lobanova O, et al., 2013, The importance of intra-and inter-molecular interactions in the development of coarse-grained models for chain fluids using SAFT-γ mie in molecular simulations, Pages: 1131-1132
Solanki R, Mathie R, Galindo A, et al., 2013, Modelling of a Two-Phase Thermofluidic Oscillator for Low-Grade Heat Utilisation: Accounting for Irreversible Thermal Losses, Applied Energy
The Non-Inertive-Feedback Thermofluidic Engine (NIFTE) is a two-phase thermofluidic oscillator which, by means of persistent periodic thermal-fluid oscillations when placed across a steady temperature difference, is capable of utilising low-grade (i.e. low temperature) heat to induce a fluid motion. Two linearised models of the NIFTE are presented in this paper, both containing a description of the phase-change convective heat transfer that takes place between the working fluid and the heat exchangers. The first model (LTP) imposes a steady linear temperature profile along the surface of the heat exchangers; and the second (DHX) allows the solid heat exchanger blocks to store and release heat dynamically as they interact thermally with the working fluid. In earlier work [Solanki et al., Applied Thermal Engineering, 2012] it was found that these models predict the oscillation (i.e. operation) frequency of an existing NIFTE prototype pump well, but overestimate its reported efficiency. Specifically, the LTP and DHX models predicted exegetic efficiencies 11 and 30 times higher than those observed experimentally, respectively. In the present paper, a dissipative thermal loss parameter that can account for the exergetic losses due to the parasitic, cyclic phase change and heat exchange within the device is included in both models in an effort to make realistic predictions of the exergetic efficiencies. The LTP and DHX models, including and excluding the thermal loss parameter, are compared to experimental data. It is found that the inclusion of the thermal loss parameter increases the predicted oscillation frequencies in the DHX model, but has a negligible effect on the frequencies predicted by the LTP model. A more significant effect is observed on the exergetic efficiencies, whereby the inclusion of the thermal loss parameter leads to a greatly improved prediction by both the LTP and DHX models, both in trend and approximate magnitude, of the exergetic efficiency of th
Chremos A, Forte E, Papaioannou V, et al., 2013, Modelling the Fluid Phase Behaviour of Multifunctional Alkanolamines and Carbon Dioxide Using the SAFT-γ Approach, 16TH INTERNATIONAL CONFERENCE ON PROCESS INTEGRATION, MODELLING AND OPTIMISATION FOR ENERGY SAVING AND POLLUTION REDUCTION (PRES'13), Vol: 35, Pages: 427-432, ISSN: 1974-9791
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- Citations: 10
Llovell F, Mac Dowell N, Bias FJ, et al., 2012, Application of the SAFT-VR density functional theory to the prediction of the interfacial properties of mixtures of relevance to reservoir engineering, FLUID PHASE EQUILIBRIA, Vol: 336, Pages: 137-150, ISSN: 0378-3812
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- Citations: 58
Avaullee L, Adjiman CS, Calado F, et al., 2012, Gsaft: Application of the SAFT-γ mie group contribution EoS in the Oil/Gas Industry - From academic research to industrial deployment, AIChE 2012 - 2012 AIChE Annual Meeting, Conference Proceedings
SAFT-γ Mie is a new equation of state recently developed by the Molecular Systems Engineering group at Imperial College London. It is an advanced group-contribution form of the SAFT equation of state making use of the Mie potential for a more accurate and flexible description of the dispersive/repulsive interactions between segments. One of its key characteristics is the accurate description of vapour/liquid phase equilibria, including the region of the critical point, as well as the second-derivative thermodynamic properties such as the thermal expansivity, isothermal compressibility, heat capacity, Joule-Thomson coefficient, and speed of sound. In 2009, Process Systems Enterprise (PSE) acquired the exclusive intellectual property rights associated with SAFT-γ Mie and related work, for the purpose of incorporating these developments within its gSAFT advanced thermodynamics technology for process modelling. In late 2010, TOTAL, PSE and Imperial College embarked on a joint project aimed at exploring in detail the applicability, benefits and limitations of this technology on a wide range of mixtures of interest to the oil & gas industry. The current phase of the project is primarily focused on mixtures of hydrocarbons (alkanes and aromatics), carbon dioxide, water and methanol. The main output is a single, consistent set of group parameters capable of accurately describing the behaviour of these generic mixtures within the SAFT-γ Mie framework. Starting with a brief overview of the SAFT-γ Mie equation of state, this paper primarily focuses on the systematic methodology employed in developing the corresponding like and unlike group parameters. This comprises a sequence of steps including the choice of representative components and mixtures, the definition of an appropriate set of groups required to describe them, the collection of the necessary experimental data, a streamlined set of software tools and workflows employed for the accurate, ef
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