Adjiman, Claire S. - Imperial College London - Department of Chemical Engineering

个人简介

2012-2017 EPSRC Leadership Fellowship 2011 Henry E. Armstrong Memorial Lecture of the Society of Chemical Industry 2009 Philip Leverhulme Prize for Engineering 2007-2010 Visiting Professor, Department of Chemistry, Warwick University 1998 PhD in Chemical Engineering, Princeton University 1993 MEng Chemical Engineering, Imperial College London

研究领域

Advances in the understanding and modelling of the behaviour of matter have opened the way for the development of systematic methodologies for the computer-aided design of materials, products and devices, integrating decisions at the molecular scale with decisions at the bulk scale. My research group focuses on the development of fundamental modelling and optimisation tools and applications to specific problems of relevance to today''s industry. These include the selection of optimal processing materials such as solvents, the design of high-performance products such as polymers or crystals, and the design of devices such as solid-oxide fuel cells or electrolysers. Given the impact of molecular-level information on the overall system, we refer to this class of problem as Molecular Systems Engineering; the molecular structure or the structure of the material and their interactions with the end-user/process/device are crucial in determining performance and hence in identifying best overview designs. The design methodologies we are developing are based on an integrated approach that requires i) predictive relationships that relate the structure of the material to its properties, ii) reliable models of the product/process/device that connect the material properties to overall system performance, iii) optimisation tools to identify the best design based on such models. The main application areas currently addressed with this work are the pharmaceutical/agrochemical and fine chemicals industries (design of solvents for organic reactions, crystal structure prediction), and energy systems engineering (the design of solvents and processes for CO2 capture, oil and gas production and fuel cells). The research carried out involves interdisciplinary work under the auspices of the Molecular Systems Engineering programme at Imperial and in collaboration with a number of groups, including those of Paul Taylor at Warwick University, Sarah L. Price at UCL and Alan Armstrong and Nigel Brandon at Imperial.

近期论文

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Struebing H, Obermeier S, Siougkrou E, Adjiman CSJ, Galindo Aet al., A QM-CAMD approach to solvent design for optimal reaction rates, Chemical Engineering Science, ISSN: 1873-4405 Brand CV, Graham E, Rodríguez J, Galindo A, Jackson G, Adjiman CSet al., 2016, On the use of molecular-based thermodynamic models to assess the performance of solvents for CO2 capture processes: monoethanolamine solutions., Faraday Discuss, Vol: 192, Pages: 337-390, ISSN: 1359-6640 Chremos A, Forte E, Papaioannou V, Galindo A, Jackson G, Adjiman CSet al., 2016, Modelling the phase and chemical equilibria of aqueous solutions of alkanolamines and carbon dioxide using the SAFT-gamma SW group contribution approach, FLUID PHASE EQUILIBRIA, Vol: 407, Pages: 280-297, ISSN: 0378-3812 Eriksen DK, Lazarou G, Galindo A, Jackson G, Adjiman CS, Haslam AJet al., 2016, Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state, Molecular Physics, Pages: 1-26, ISSN: 0026-8976 Gopinath S, Galindo A, Jackson G, Adjiman CSet al., 2016, A feasibility-based algorithm for Computer Aided Molecular and Process Design of solvent-based separation systems, 26th European Symposium on Computer Aided Process Engineering (ESCAPE 26), Publisher: Elsevier, Pages: 73-78, ISSN: 1570-7946 Gopinath S, Jackson G, Galindo A, Adjiman CSet al., 2016, Outer Approximation Algorithm with Physical Domain Reduction for Computer-Aided Molecular and Separation Process Design, AICHE JOURNAL, Vol: 62, Pages: 3484-3504, ISSN: 0001-1541 Jonuzaj S, Adjiman CS, 2016, A Convex Hull Formulation for the Design of Optimal Mixtures, 26th European Symposium on Computer Aided Process Engineering, Publisher: Elsevier, Pages: 2325-2330, ISSN: 1570-7946 Jonuzaj S, Adjiman CSJ, 2016, Designing optimal mixtures using generalized disjunctive programming: Hull relaxations, Chemical Engineering Science, ISSN: 1873-4405 Jonuzaj S, Akula PT, Kleniati P-M, Adjiman CSet al., 2016, The Formulation of Optimal Mixtures with Generalized Disjunctive Programming: A Solvent Design Case Study, AICHE JOURNAL, Vol: 62, Pages: 1616-1633, ISSN: 0001-1541 Nerantzis D, Adjiman CS, 2016, Enclosure of all index-1 saddle points of general nonlinear functions, Journal of Global Optimization, Pages: 1-24, ISSN: 0925-5001 Nerantzis D, Adjiman CS, 2016, An interval-matrix branch-and-bound algorithm for bounding eigenvalues, Optimization Methods and Software, Pages: 1-20, ISSN: 1055-6788 Papaioannou V, Calado F, Lafitte T, Dufal S, Sadeqzadeh M, Jackson G, Adjiman CS, Galindo Aet al., 2016, Application of the SAFT-gamma Mie group contribution equation of state to fluids of relevance to the oil and gas industry, FLUID PHASE EQUILIBRIA, Vol: 416, Pages: 104-119, ISSN: 0378-3812 Paulavicius R, Kleniati P-M, Adjiman CS, 2016, Global optimization of nonconvex bilevel problems: implementation and computational study of the Branch-and-Sandwich algorithm, 26th European Symposium on Computer Aided Process Engineering (ESCAPE 26), Publisher: Elsevier, Pages: 1977-1982, ISSN: 1570-7946 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 Sadeqzadeh M, Papaioannou V, Dufal S, Adjiman CS, Jackson G, Galindo Aet al., 2016, The development of unlike induced association-site models to study the phase behaviour of aqueous mixtures comprising acetone, alkanes and alkyl carboxylic acids with the SAFT-gamma Mie group contribution methodology, FLUID PHASE EQUILIBRIA, Vol: 407, Pages: 39-57, ISSN: 0378-3812 Burger J, Papaioannou V, Gopinath S, Jackson G, Galindo A, Adjiman CSet al., 2015, A hierarchical method to integrated solvent and process design of physical CO2 absorption using the SAFT- Mie approach, AICHE JOURNAL, Vol: 61, Pages: 3249-3269, ISSN: 0001-1541 Gopinath S, Galindo A, Jackson G, Adjiman CSet al., 2015, Computer aided molecular and process design using complex process and thermodynamic models: A screening based approach, Pages: 107-109 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 Kleniati P-M, Adjiman CS, 2015, A generalization of the Branch-and-Sandwich algorithm: From continuous to mixed-integer nonlinear bilevel problems, COMPUTERS & CHEMICAL ENGINEERING, Vol: 72, Pages: 373-386, ISSN: 0098-1354 Nerantzis D, Adjiman CS, 2015, Deterministic Global Optimization and Transition States, 12TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING (PSE) AND 25TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING (ESCAPE), PT A, Vol: 37, Pages: 851-856, ISSN: 1570-7946