Publications
307 results found
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
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- Citations: 3
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
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
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- Citations: 35
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
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
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- Citations: 13
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.
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
Vasileiadis M, Adjiman CS, Pantelides CC, 2013, Ab initio prediction of crystal structure and the effects of temperature on the relative stability of enantiotropic polymorphs, Pages: 460-461
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
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
Vasileiadis M, Kazantsev AV, Karamertzanis PG, et al., 2012, The polymorphs of ROY: application of a systematic crystal structure prediction technique, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 68, Pages: 677-685
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- Citations: 59
Pereira FE, Jackson G, Galindo A, et al., 2012, The HELD algorithm for multicomponent, multiphase equilibrium calculations with generic equations of state, COMPUTERS & CHEMICAL ENGINEERING, Vol: 36, Pages: 99-118, ISSN: 0098-1354
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- Citations: 23
Lafitte T, Avendano C, Papaioannou V, et al., 2012, SAFT-gamma force field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models of n-decylbenzene, MOLECULAR PHYSICS, Vol: 110, Pages: 1189-1203, ISSN: 0026-8976
Brand CV, Rodriguez J, Galindo A, et al., 2012, Validation of an absorber model of carbon dioxide capture in an aqueous amine solvent developed based on the SAFT-VR framework, 11TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING, PTS A AND B, Vol: 31, Pages: 930-934, ISSN: 1570-7946
Cai Q, Haw AWV, Adjiman CS, et al., 2012, Hydrogen production through steam electrolysis: a model-based study, 22nd European Symposium on Computer Aided Process Engineering (ESCAPE), Publisher: ELSEVIER SCIENCE BV, Pages: 257-261, ISSN: 1570-7946
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- Citations: 1
Rodriguez J, Mac Dowell N, Llovell F, et al., 2012, Modelling the fluid phase behaviour of aqueous mixtures of multifunctional alkanolamines and carbon dioxide using transferable parameters with the SAFT-VR approach, MOLECULAR PHYSICS, Vol: 110, Pages: 1325-1348, ISSN: 0026-8976
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- Citations: 77
Cai Q, Adjiman CS, Brandon NP, 2011, Investigation of the active thickness of solid oxide fuel cell electrodes using a 3D microstructure model, Electrochimica Acta, Vol: 56, Pages: 10809-10819, ISSN: 0013-4686
A 3D microstructure model is used to investigate the effect of the thickness of the solid oxide fuel cell (SOFC) electrode on its performance. The 3D microstructure model, which is based on 3D Monte Carlo packing of spherical particles of different types, can be used to handle different particle sizes and generate a heterogeneous network of the composite materials from which a range of microstructural properties can be calculated, including phase volume fraction, percolation and three phase boundary (TPB) length. The electrode model can also be used to perform transport and electrochemical modelling such that the performance of the synthetic electrode can be predicted. The dependence of the active electrode thickness, i.e. the region of the anode, which is electrochemically active, on operating over-potential, electrode composition and particle size is observed. Operating the electrode at an over-potential of above 200 mV results in a decrease in the active thickness with increasing over-potential. Reducing the particle size dramatically enhances the percolating TPB density and thus the performance of the electrode at smaller thicknesses; a smaller active thickness is found with electrodes made of smaller particles. Distributions of local current generation throughout the electrode reveal the heterogeneity of the 3D microstructure at the electrode/electrolyte interface and the dominant current generation in the vicinity of this interface. The active electrode thickness predicted using the model ranges from 5 μm to 15 μm, which corresponds well to many experimental observations, supporting the use of our 3D microstructure model for the investigation of SOFC electrode related phenomena.
Bardwell DA, Adjiman CS, Arnautova YA, et al., 2011, Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 67, Pages: 535-551
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- Citations: 340
Kazantsev AV, Karamertzanis PG, Adjiman CS, et al., 2011, Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction, INTERNATIONAL JOURNAL OF PHARMACEUTICS, Vol: 418, Pages: 168-178, ISSN: 0378-5173
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- Citations: 101
Avendano C, Lafitte T, Galindo A, et al., 2011, SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 115, Pages: 11154-11169, ISSN: 1520-6106
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- Citations: 178
Artola P-A, Pereira FE, Adjiman CS, et al., 2011, Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation, FLUID PHASE EQUILIBRIA, Vol: 306, Pages: 129-136, ISSN: 0378-3812
Papaioannou V, Adjiman CS, Jackson G, et al., 2011, Simultaneous prediction of vapour-liquid and liquid-liquid equilibria (VLE and LLE) of aqueous mixtures with the SAFT-γ group contribution approach, FLUID PHASE EQUILIBRIA, Vol: 306, Pages: 82-96, ISSN: 0378-3812
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- Citations: 55
Cai Q, Adjiman CS, Brandon NP, 2011, Modelling the 3D microstructure and performance of solid oxide fuel cell electrodes: Computational parameters, Electrochimica Acta, Vol: 56, Pages: 5804-5814, ISSN: 0013-4686
In this paper, the computational parameters for a 3D model for solid oxide fuel cell (SOFC) electrodes developed to link the microstructure of the electrode to its performance are investigated. The 3D microstructure model, which is based on Monte Carlo packing of spherical particles of different types, can be used to handle different particle sizes and generate a heterogeneous network of the composite materials. Once formed, the synthetic electrodes are discretized into voxels (small cubes) of equal sizes from which a range of microstructural properties can be calculated, including phase volume fraction, percolation and three-phase boundary (TPB) length. Transport phenomena and electrochemical reactions taking place within the electrode are modelled so that the performance of the synthetic electrode can be predicted. The degree of microstructure discretization required to obtain reliable microstructural analysis is found to be related to the particle sizes used for generating the structure; the particle diameter should be at least 20–40 times greater than the edge length of a voxel. The structure should also contain at least 253 discrete volumes which are called volume-of-fluid (VOF) units for the purpose of transport and electrochemical modelling. To adequately represent the electrode microstructure, the characterized volume of the electrode should be equivalent to a cube having a minimum length of 7.5 times the particle diameter. Using the modelling approach, the impacts of microstructural parameters on the electrochemical performance of the electrodes are illustrated on synthetic electrodes.
Mac Dowell N, Pereira FE, Llovell F, et al., 2011, Transferable SAFT-VR Models for the Calculation of the Fluid Phase Equilibria in Reactive Mixtures of Carbon Dioxide, Water, and <i>n</i>-Alkylamines in the Context of Carbon Capture, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 115, Pages: 8155-8168, ISSN: 1520-6106
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- Citations: 68
Pistikopoulos EN, Georgiadis MC, Adjiman CS, et al., 2011, Process Systems Engineering, Process Systems Engineering, Vol: 6
Inspired by the leading authority in the field, the Centre for Process Systems Engineering at Imperial College London, this book includes theoretical developments, algorithms, methodologies and tools in process systems engineering and applications from the chemical, energy, molecular, biomedical and other areas. It spans a whole range of length scales seen in manufacturing industries, from molecular and nanoscale phenomena to enterprise-wide optimization and control. As such, this will appeal to a broad readership, since the topic applies not only to all technical processes but also due to the interdisciplinary expertise required to solve the challenge. The ultimate reference for years to come. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.
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
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
Kazantsev AV, Karamertzanis PG, Pantelides CC, et al., 2011, CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations, Process Systems Engineering, Pages: 1-42, ISBN: 9783527316953
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- Citations: 7
StrĂ¼bing H, Konstantinidis S, Karamertzanis PG, et al., 2011, Computer-Aided Methodologies for the Design of Reaction Solvents, Vol: 6, Pages: 267-305
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- Citations: 5
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