Imperial College London

Professor Pantelides

Faculty of EngineeringDepartment of Chemical Engineering

Professor
 
 
 
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Contact

 

+44 (0)20 7594 5622c.pantelides

 
 
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Location

 

C401Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

156 results found

Bonvin D, Georgakis C, Pantelides CC, Barolo M, Grover MA, Rodrigues D, Schneider R, Dochain Det al., 2016, Linking Models and Experiments, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol: 55, Pages: 6891-6903, ISSN: 0888-5885

JOURNAL ARTICLE

Doherty MF, Grossmann IE, Pantelides CC, 2016, A Tribute to Professor Roger Sargent: Intellectual Leader of Process Systems Engineering, AICHE JOURNAL, Vol: 62, Pages: 2951-2958, ISSN: 0001-1541

JOURNAL ARTICLE

Munoz SG, Yu W, Pantelides CC, 2016, SimCU: A new model to assess content uniformity of oral dosages based on particulate mass balances and Monte Carlo simulations, CHEMICAL ENGINEERING RESEARCH & DESIGN, Vol: 109, Pages: 532-539, ISSN: 0263-8762

JOURNAL ARTICLE

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou C-A, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DWM, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJJ, Ko H-Y, Kuleshova LN, Li X, Lohani S, Leusen FJJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CRet al., 2016, Report on the sixth blind test of organic crystal structure prediction methods, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 72, Pages: 439-459, ISSN: 2052-5206

JOURNAL ARTICLE

Sugden I, Adjiman CS, Pantelides CC, 2016, Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 72, Pages: 864-874, ISSN: 2052-5206

JOURNAL ARTICLE

Habgood M, Sugden IJ, Kazantsev AV, Adjiman CS, Pantelides CCet al., 2015, Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 11, Pages: 1957-1969, ISSN: 1549-9618

JOURNAL ARTICLE

Kazantsev AV, Karamertzanis PG, Pantelides CC, Adjiman CSet al., 2014, CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations, Process Systems Engineering, Pages: 1-42, ISBN: 9783527631209

BOOK CHAPTER

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

JOURNAL ARTICLE

Rodriguez J, Andrade A, Lawal A, Samsatli N, Calado M, Ramos A, Lafitte T, Fuentes J, Pantelides CCet al., 2014, An integrated framework for the dynamic modelling of solvent-based CO2 capture processes, 12th International Conference on Greenhouse Gas Control Technologies (GHGT), Publisher: ELSEVIER SCIENCE BV, Pages: 1206-1217, ISSN: 1876-6102

CONFERENCE PAPER

Vasileiadis M, Pantelides CC, Adjiman CS, 2014, Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule, Chemical Engineering Science, Vol: 121, Pages: 60-76, ISSN: 0009-2509

Organic molecules can crystallize in multiple structures or polymorphs, yielding crystals with very different physical and mechanical properties. The prediction of the polymorphs that may appear in nature is a challenge with great potential benefits for the development of new products and processes. A multistage crystal structure prediction (CSP) methodology is applied to axitinib, a pharmaceutical molecule with significant polymorphism arising from molecular flexibility. The CSP study is focused on those polymorphs with one molecule in the asymmetric unit. The approach successfully identifies all four known polymorphs within this class, as well as a large number of other low-energy structures. The important role of conformational flexibility is highlighted. The performance of the approach is discussed in terms of both the quality of the results and various algorithmic and computational aspects, and some key priorities for further work in this area are identified.

JOURNAL ARTICLE

Pantelides CC, Renfro JG, 2013, The online use of first-principles models in process operations: Review, current status and future needs, COMPUTERS & CHEMICAL ENGINEERING, Vol: 51, Pages: 136-148, ISSN: 0098-1354

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

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

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, Vol: 68, Pages: 677-685, ISSN: 0108-7681

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, ISSN: 0108-7681

JOURNAL ARTICLE

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

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

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

Kazantsev AV, Karamertzanis PG, Pantelides CC, Adjiman CSet al., 2010, Ab Initio Crystal Structure Prediction for Flexible Molecules, 20th European Symposium on Computer Aided Process Engineering (ESCAPE), Publisher: ELSEVIER SCIENCE BV, Pages: 817-822, ISSN: 1570-7946

CONFERENCE PAPER

Gao G-Y, Wang M, Pantelides CC, Li X-G, Yeung Het al., 2009, Mathematical Modeling and Optimal Operation of Industrial Tubular Reactor for Naphtha Cracking, 10th International Symposium on Process Systems Engineering, Publisher: ELSEVIER SCIENCE BV, Pages: 501-506, ISSN: 1570-7946

CONFERENCE PAPER

Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SLet al., 2009, Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 5, Pages: 1432-1448, ISSN: 1549-9618

JOURNAL ARTICLE

Kucherenko S, Rodriguez-Fernandez M, Pantelides C, Shah Net al., 2009, Monte Carlo evaluation of derivative-based global sensitivity measures, 5th International Conference on Sensitivity Analysis of Model Output (SAMO 2007), Publisher: ELSEVIER SCI LTD, Pages: 1135-1148, ISSN: 0951-8320

CONFERENCE PAPER

Urban Z, Cheng YS, Pantelides CC, 2009, High-fidelity modelling and detailed design of PEM fuel cell stacks, Conference Proceedings - 2009 AIChE Annual Meeting, 09AIChE

The optimal design of PEM fuel cell stacks is a particularly challenging task. On one hand, it is important to model in detail the numerous complex coupled phenomena that take place within each layer, including both the fluid mechanics in the fuel and air channels, and the electrochemical reactions and the multicomponent mass and heat diffusion within the electrolyte membrane. On the other hand, it is necessary to represent with reasonable accuracy stacks which involve tens or even hundreds of such layers. Moreover, determining optimal designs requires the examination of a large number of alternatives. Overall, the combination of these three factors leads to a formidable computational problem. We present a hybrid modelling technique that combines Computational Fluid Dynamic (CFD) models of flow channel hydrodynamics with first-principles physical and chemistry models that have been validated against laboratory data. This fully-coupled approach has numerous advantages over either "pure" CFD or "pure" first-principles models; examples include the ability to predict very accurately the temperature profiles and current density across the anode-electrolyte-cathode assembly. In principle, the above hybrid approach is applicable both to individual cell assemblies and to entire stacks. However, the computational load becomes extremely high for stacks involving large numbers of layers. This is a problem that also occurs with "pure" CFD models of the stack. The problem is, to some extent, alleviated by the availability of highly parallelised CFD codes. However, the simulation of stacks involving more than a few tens of layers remains problematic, and this is even more so when these simulations need to be repeated many times for the purposes of stack optimisation. In view of the above, this paper presents novel and powerful hybrid modelling technology that enables multiple parallel processing of CFD and first-principles models in the context of la

JOURNAL ARTICLE

Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SLet al., 2008, Modeling and prediction of the crystal structure of pharmaceutical Co-crystals, AIChE Annual Meeting, Conference Proceedings

JOURNAL ARTICLE

Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2008, A computationally efficient algorithm for accurate local energy minimization of crystal structures containing flexible molecules, AIChE Annual Meeting, Conference Proceedings

JOURNAL ARTICLE

Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2008, Computational prediction of effects of pressure on organic crystal structure, AIChE Annual Meeting, Conference Proceedings

JOURNAL ARTICLE

Luna-Ortiz E, Lawrence P, Pantelides CC, Adjiman CS, Immanuel CDet al., 2008, An integrated framework for model-based flow assurance in deep-water oil and gas production, 18th European Symposium on Computer Aided Process Engineering (ESCAPE-18), Publisher: ELSEVIER SCIENCE BV, Pages: 787-792, ISSN: 1570-7946

CONFERENCE PAPER

Luna-Ortiz E, Lawrence P, Pantelides CC, Adjiman CS, Immanuel CDet al., 2008, Optimal flow assurance policies for hydrate prevention in deep-water gas production systems, AIChE Annual Meeting, Conference Proceedings

JOURNAL ARTICLE

Neumann J, Pantelides CC, 2008, Consistency on domain boundaries for linear PDAE systems, SIAM JOURNAL ON SCIENTIFIC COMPUTING, Vol: 30, Pages: 916-936, ISSN: 1064-8275

JOURNAL ARTICLE

Pantelides CC, 2008, Model-based innovations in process development and design, AIChE Annual Meeting, Conference Proceedings

JOURNAL ARTICLE

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