Imperial College London

Prof Claire S. Adjiman FREng

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Chemical Engineering
 
 
 
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Contact

 

+44 (0)20 7594 6638c.adjiman Website

 
 
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Assistant

 

Ms Sevgi Thompson +44 (0)20 7594 1478

 
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Location

 

608Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

267 results found

Avendano C, Lafitte T, Adjiman CS, Galindo A, Mueller EA, Jackson Get al., 2013, SAFT-gamma 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

Journal article

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

Conference paper

Chremos A, Forte E, Papaioannou V, Galindo A, Jackson G, Adjiman CSet al., 2013, Modelling the Fluid Phase Behaviour of Multifunctional Alkanolamines and Carbon Dioxide Using the SAFT-gamma 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

Journal article

Vasileiadis M, Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet 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

Journal article

Avaullee L, Adjiman CS, Calado F, Duchet-Suchaux P, Fuentes J, Galindo A, Jackson G, Lafitte T, Pantelides CC, Papaioannou V, Williams THet 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

Journal article

Pereira FE, Jackson G, Galindo A, Adjiman CSet 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

Journal article

Lafitte T, Avendano C, Papaioannou V, Galindo A, Adjiman CS, Jackson G, Muller EAet 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

Journal article

Cai Q, Haw AWV, Adjiman CS, Brandon NPet 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

Conference paper

Brand CV, Rodriguez J, Galindo A, Jackson G, Adjiman CSet 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

Journal article

Rodriguez J, Mac Dowell N, Llovell F, Adjiman CS, Jackson G, Galindo Aet 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

Journal article

Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SXM, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DWM, Hofmann F, Jose KVJ, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IKet 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

Journal article

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.

Journal article

Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PTA, Day GM, Cruz-Cabeza AJet 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

Journal article

Avendano C, Lafitte T, Galindo A, Adjiman CS, Jackson G, Mueller EAet al., 2011, SAFT-gamma 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

Journal article

Artola P-A, Pereira FE, Adjiman CS, Galindo A, Muller EA, Jackson G, Haslam AJet al., 2011, Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation, FLUID PHASE EQUILIBRIA, Vol: 306, Pages: 129-136, ISSN: 0378-3812

Journal article

Papaioannou V, Adjiman CS, Jackson G, Galindo Aet al., 2011, Simultaneous prediction of vapour-liquid and liquid-liquid equilibria (VLE and LLE) of aqueous mixtures with the SAFT-gamma group contribution approach, FLUID PHASE EQUILIBRIA, Vol: 306, Pages: 82-96, ISSN: 0378-3812

Journal article

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.

Journal article

Mac Dowell N, Pereira FE, Llovell F, Bias FJ, Adjiman CS, Jackson G, Galindo Aet al., 2011, Transferable SAFT-VR Models for the Calculation of the Fluid Phase Equilibria in Reactive Mixtures of Carbon Dioxide, Water, and n-Alkylamines in the Context of Carbon Capture, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 115, Pages: 8155-8168, ISSN: 1520-6106

Journal article

Papaioannou V, Adjiman CS, Jackson G, Galindo Aet al., 2011, Group Contribution Methodologies for the Prediction of Thermodynamic Properties and Phase Behavior in Mixtures, Process Systems Engineering, Pages: 135-172, ISBN: 9783527316953

Book chapter

Kazantsev AV, Karamertzanis PG, Pantelides CC, Adjiman CSet 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

Book chapter

StrĂ¼bing H, Konstantinidis S, Karamertzanis PG, Pistikopoulos EN, Galindo A, Adjiman CSet al., 2011, Computer-Aided Methodologies for the Design of Reaction Solvents, Vol: 6, Pages: 267-305

Journal article

Pistikopoulos EN, Georgiadis MC, Adjiman CS, Galindo A, Dua Vet 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.

Journal article

Pereira FE, Keskes E, Galindo A, Jackson G, Adjiman CSet al., 2011, Integrated Design of CO<inf>2</inf> Capture Processes from Natural Gas, Process Systems Engineering, Pages: 231-248, ISBN: 9783527316946

Book chapter

Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2011, Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 7, Pages: 1998-2016, ISSN: 1549-9618

Journal article

Pereira FE, Keskes E, Galindo A, Jackson G, Adjiman CSet 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

Journal article

Siougkrou E, Galindo A, Adjiman CS, 2011, Integrated Design of a Reactor and a Gas-Expanded Solvent, 21st European Symposium on Computer Aided Process Engineering (ESCAPE-21), Publisher: ELSEVIER SCIENCE BV, Pages: 316-320, ISSN: 1570-7946

Conference paper

Kleniati PM, Adjiman CS, 2011, Branch-and-Sandwich: An Algorithm for Optimistic Bi-Level Programming Problems, 21st European Symposium on Computer Aided Process Engineering (ESCAPE-21), Publisher: ELSEVIER SCIENCE BV, Pages: 602-606, ISSN: 1570-7946

Conference paper

Papaioannou V, Lafitte T, Adjiman CS, Galindo A, Jackson Get al., 2011, Simultaneous prediction of phase behaviour and second derivative properties with a group contribution approach (SAFT-gamma Mie), 21ST EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING, Vol: 29, Pages: 1593-1597, ISSN: 1570-7946

Journal article

Shearing PR, Cai Q, Adjiman C, Marquis AJ, Clague R, Gelb J, Bradley R, Withers PJ, Brandon NPet al., 2011, Microstructural Characterisation of SOFC Electrodes: Observations and Simulations, 12th International Symposium on Solid Oxide Fuel Cells (SOFC), Publisher: ELECTROCHEMICAL SOC INC, Pages: 1367-1377, ISSN: 1938-5862

Conference paper

Taher MAA, Adjiman CS, Iora P, Chiesa P, Brandon NPet al., 2011, Model-based Evaluation of the Production of Pure Oxygen through SOFC/SOEC Integration, 12th International Symposium on Solid Oxide Fuel Cells (SOFC), Publisher: ELECTROCHEMICAL SOC INC, Pages: 2997-3006, ISSN: 1938-5862

Conference paper

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