[Poster]
Rittig, Jan; Schweidtmann, Artur M.; König, Andrea; Ackermann, Philipp; Dahmen, Manuel; Grohe, M.; Mitsos, Alexander
Graph Neural Networks for Prediction of Fuel Ignition Quality
In: Fuel Science - From Production to Propulsion Aachen online 2020-06-23 - 2020-06-25, 2020

[Poster]
Jorayev, P; Russo, D.; Schweidtmann, Artur M.; Deutsch, P.; Lapkin, A.
Multi-objective Bayesian optimisation of a tree-step synthesis of terephthalic acid from crude sulphate turpentine
In: 3rd Machine Learning and AI in (Bio)chemical engineering conference Cambridge online 2020-07-08 - 2020-07-09, 2020

[Talk (non-conference)]
Schweidtmann, Artur M.; Mitsos, Alexander
Global optimization with machine-learning models embedded
In: Seminar - Department of Chemical Engineering, Carnegie Mellon University. Pittsburgh 2019-10-24 - 2019-10-24, 2020

[Talk (non-conference)]
Schweidtmann, Artur M.; Bongartz, Dominik; Huster, Wolfgang Raphael; Najman, Jaromil; Rall, Deniz Patrick; Wessling, Matthias; Lapkin, A.; Mitsos, Alexander
Combining machine learning and optimization for optimal design and operation of processes
In: Data analytics community, BASF Ludwigshafen 2020-06-18 -, 2020

[Conference Presentation]
Rall, Deniz Patrick; Schweidtmann, Artur M.; Aumeier, Benedikt Maximilian; Kamp, Johannes; Mitsos, Alexander; Wessling, Matthias
Simultaneous data-driven development of membranes and processes
In: International Membrane Science & Technology Conference. Sydney 2020-02-02 - 2020-02-06, 2020

[Conference Presentation]
Schweidtmann, Artur M.; Mitsos, Alexander
Global optimization with hybrid models embedded
In: Symposium on Artificial Intelligence in Chemical Engineering. Zürich 2020-02-05 - 2020-02-07, 2020

[Conference Presentation]
Rittig, Jan; Schweidtmann, Artur M.; König, Andrea; Dahmen, Manuel; Grohe, Martin; Mitsos, Alexander
Deep End-To-End Learning on Molecular Graphs for Physico-Chemical Property Prediction using Graph Neural Networks
In: 3rd International Conference on Machine Learning and AI in (bio)Chemical Engineering Cambridge online 2020-07-08 - 2020-07-09, 2020

[Conference Presentation]
Schweidtmann, Artur M.; Bongartz, Dominik; Najman, Jaromil; Mitsos, Alexander
Maximizing the acquisition function of Bayesian optimization to guaranteed global optimality
In: 3rd International Conference on Machine Learning and AI in (bio)Chemical Engineering. Cambridge online 2020-07-08 - 2020-07-09, 2020

[Poster]
Ackermann, Philipp; König, Andrea; Dahmen, Manuel; Viell, Jörn; Mitsos, Alexander
Model-Based Fuel Design: Towards Well-to-Wheel Optimization
In: Fuel Science - From Production to Propulsion Aachen online 2020-06-23 - 2020-06-25, 2020

[Conference Presentation]
König, Andrea; Siska, Maximilian; Viell, Jörn; Mitsos, Alexander; Dahmen, Manuel
Model-Based Design of Gasoline/Renewable Fuel Blends by Simultaneous Product- and Process Optimization
In: Fuel Science - From Production to Propulsion Aachen online 2020-06-23 - 2020-06-25, 2020

[Journal Article]
Schäfer, Pascal; Schweidtmann, Artur M.; Mitsos, Alexander
Nonlinear scheduling with time‐variable electricity prices using sensitivity‐based truncations of wavelet transforms
In: AIChE journal, x, x, 2020
[DOI: 10.1002/aic.16986]

[Journal Article]
Kappatou, Chrysoula Dimitra; Ehsani, Alireza; Niedenführ, Sebastian; Mhamdi, Adel; Schuppert, Andreas; Mitsos, Alexander
Quality-targeting dynamic optimization of monoclonal antibody production
In: Computers & chemical engineering, 142, 107004 -, 2020
[DOI: 10.1016/j.compchemeng.2020.107004]

[Journal Article]
Bremen, Andreas Michael; Ploch, Tobias Michael; Mhamdi, Adel; Mitsos, Alexander
A Mechanistic Model of Direct Forsterite Carbonation
In: The chemical engineering journal, 126480, 2020
[DOI: 10.1016/j.cej.2020.126480]

[Contribution to a conference proceedings]
Karacasulu, Kaan; Echtermeyer, Alexander Walter Wilhelm; Kabatnik, Christoph; Scheffczyk, Jan David; Bardow, André; Viell, Jörn; Mitsos, Alexander
Process-Based Co-Solvent Screening for Optimal Conversion of Biomass
In: Fuel Science - From Production to Propulsion : 8th International Conference, June 23 to 25, 2020 : Book of Abstracts, 2020

[Contribution to a book, Journal Article]
König, Andrea; Marquardt, Wolfgang; Mitsos, Alexander; Viell, Jörn; Dahmen, Manuel
Integrated design of renewable fuels and their production processes : recent advances and challenges
In: Current opinion in chemical engineering, 27, 45-50, 2019
[DOI: 10.1016/j.coche.2019.11.001]

[Journal Article]
dos Santos Schultz, Eduardo; Sheibat-Othman, Nida; Mitsos, Alexander; Mhamdi, Adel
Model-Based Optimization of Semibatch Emulsion Polymerization of Styrene
In: Industrial & engineering chemistry research, 2020
[DOI: 10.1021/acs.iecr.0c02771]

[Conference Presentation]
Tsay, Calvin; Caspari, Adrian; Mhamdi, Adel; Baldea, Michael; Mitsos, Alexander
The Integration of Scheduling and Control: Top-Down vs. Bottom-Up
In: IRTG Annuel Workshop Bielefeld 2020-07-15 - 2020-07-15, 2020

[Journal Article]
Gjerga, Enio; Trairatphisan, Panuwat; Gabor, Attila; Koch, Hermann; Chevalier, Celine; Ceccarelli, Franceco; Dugourd, Aurelien; Mitsos, Alexander; Saez-Rodriguez, Julio
Converting networks to predictive logic models from perturbation signalling data with CellNOpt
In: Bioinformatics, in press, btaa561, 2020
[DOI: 10.1093/bioinformatics/btaa561]

[Journal Article]
Ploch, Tobias Michael; von Lieres, Eric; Wiechert, Wolfgang; Mitsos, Alexander; Hannemann-Tamás, Ralf
Simulation of differential-algebraic equation systems with optimization criteria embedded in Modelica
In: Computers & chemical engineering, 140, 106920, 2020
[DOI: 10.1016/j.compchemeng.2020.106920]

[Journal Article]
Vaupel, Yannic; Hamacher, Nils C.; Caspari, Adrian; Mhamdi, Adel; Kevrekidis, Ioannis G.; Mitsos, Alexander
Accelerating nonlinear model predictive control through machine learning
In: Journal of process control, 92, 261-270, 2020
[DOI: 10.1016/j.jprocont.2020.06.012]

[Contribution to a conference proceedings]
Doncevic, D. T.; Schweidtmann, Artur M.; Vaupel, Yannic; Schäfer, Pascal; Caspari, Adrian; Mitsos, Alexander
Deterministic global nonlinear model predictive control with recurrent neural networks embedded
In: [IFAC World Congress 2020, Ifac 2020, 2020-07-11 - 2020-07-17, Berlin, Germany], in press, 2020

[Journal Article]
Huster, Wolfgang Raphael; Schweidtmann, Artur M.; Lüthje, Jannik T.; Mitsos, Alexander
Deterministic global superstructure-based optimization of an organic Rankine cycle
In: Computers & chemical engineering, 141, 106996, 2020
[DOI: 10.1016/j.compchemeng.2020.106996]

[Book, Dissertation / PhD Thesis]
Bongartz, Dominik
Deterministic global flowsheet optimization for the design of energy conversion processes
, 1 Online-Ressource (XIV, 196 Seiten) : Illustrationen, Diagramme, 2020

[Journal Article]
Brée, Luisa Carola; Bulan, Andreas; Herding, Robert; Kuhlmann, Jonas Lukas; Mitsos, Alexander; Perrey, Karen; Roh, Kosan
Techno-Economic Comparison of Flexibility Options in Chlorine Production
In: Industrial & engineering chemistry Research, 59 (26), 12186-12196, 2020
[DOI: 10.1021/acs.iecr.0c01775]

[Journal Article]
Caspari, Adrian; Tsay, Calvin; Mhamdi, Adel; Baldea, Michael; Mitsos, Alexander
The integration of scheduling and control: Top-down vs. bottom-up
In: Journal of process control, 91, 50-62, 2020
[DOI: 10.1016/j.jprocont.2020.05.008]

[Journal Article]
Joy, Preet Joseph; Mhamdi, Adel; Mitsos, Alexander
Optimization-based observability analysis
In: Computers & chemical engineering, 140, 106932, 2020
[DOI: 10.1016/j.compchemeng.2020.106932]

[Journal Article]
Caspari, Adrian; Lüken, Lukas; Schäfer, Pascal; Vaupel, Yannic; Mhamdi, Adel; Biegler, Lorenz T.; Mitsos, Alexander
Dynamic Optimization with Complementarity Constraints: Smoothing for Direct Shooting
In: Computers & chemical engineering, 139, 106891, 2020
[DOI: 10.1016/j.compchemeng.2020.106891]

[Journal Article]
Roh, Kosan; Bardow, André; Bongartz, Dominik; Burre, Jannik; Chung, Wonsuk; Deutz, Sarah; Han, Dongho; Heßelmann, Matthias; Kohlhaas, Yannik; König, Andrea; Lee, Jeehwan S.; Meys, Raoul; Völker, Simon; Wessling, Matthias; Lee, Jay H.; Mitsos, Alexander
Early-stage evaluation of emerging CO2 utilization technologies at low technology readiness levels
In: Green chemistry : GC, 22 (12), 3842-3859, 2020
[DOI: 10.1039/C9GC04440J]

[Journal Article]
Caspari, Adrian; Offermanns, Christoph; Ecker, Anna-Maria; Pottmann, Martin; Zapp, Gerhard; Mhamdi, Adel; Mitsos, Alexander
A wave propagation approach for reduced dynamic modeling of distillation columns: Optimization and control
In: Journal of process control, 91, 12-24, 2020
[DOI: 10.1016/j.jprocont.2020.05.004]

[Journal Article]
Neumann, Pascal; Cao, Liwei; Russo, Danilo; Vassiliadis, Vassilios S.; Lapkin, Alexei A.
A new formulation for symbolic regression to identify physico-chemical laws from experimental data
In: The chemical engineering journal, 387, 123412, 2019
[DOI: 10.1016/j.cej.2019.123412]

[Journal Article]
Brée, Luisa Carola; Wessling, Matthias; Mitsos, Alexander
Modular modeling of electrochemical reactors : Comparison of CO2-electolyzers
In: Computers & chemical engineering, 139, 106890 -, 2020
[DOI: 10.1016/j.compchemeng.2020.106890]

[Journal Article]
Rall, Deniz; Schweidtmann, Artur M.; Kruse, Maximilian; Evdochenko, Elizaveta; Mitsos, Alexander; Wessling, Matthias
Multi-scale membrane process optimization with high-fidelity ion transport models through machine learning
In: Journal of membrane science, 608, 118208, 2020
[DOI: 10.1016/j.memsci.2020.118208]

[Journal Article]
Brée, Luisa Carola; Mitsos, Alexander
Two-Tank MultiCompartment Redox Flow Battery
In: Journal of energy storage, 29, 101412, 2020
[DOI: 10.1016/j.est.2020.101412]

[Journal Article]
Viell, Jörn; Szekely, Noemi K.; Mangiapia, Gaetano; Hövelmann, Claas; Marks, Caroline; Frielinghaus, Henrich
In operando monitoring of wood transformation during pretreatment with ionic liquids
In: Cellulose, 19 Seiten, 2020
[DOI: 10.1007/s10570-020-03119-4]

[Journal Article]
Bongartz, Dominik; Najman, Jaromil; Mitsos, Alexander
Deterministic global optimization of steam cycles using the IAPWS-IF97 model
In: Optimization and engineering, 21 (3), 1095-1131, 2020
[DOI: 10.1007/s11081-020-09502-1]

[Journal Article]
Roh, Kosan; Chung, Wonsuk; Lee, Hyejin; Park, Seungman; Lee, Jay H.
Impacts of deploying co-electrolysis of CO2 and H2O in the power generation sector: A case study for South Korea
In: Energy reports, 6, 761-770, 2020
[DOI: 10.1016/j.egyr.2020.03.034]

[Journal Article]
Kuhnke, Sascha; Richter, Pascal; Kepp, Fynn; Cumpston, Jeff; Koster, Arie Marinus; Büsing, Christina Maria Katharina
Robust optimal aiming strategies in central receiver systems
In: Renewable energy, 152, 198-207, 2019
[DOI: 10.1016/j.renene.2019.11.118]

[Journal Article]
Wang, Ganzhou; Mitsos, Alexander; Marquardt, Wolfgang
Renewable Production of Ammonia and Nitric Acid
In: AIChE journal, 6 (6), e16947, 2020
[DOI: 10.1002/aic.16947]

[Journal Article]
Saß, Susanne; Faulwasser, Timm; Hollermann, Dinah Elena; Kappatou, Chrysoula Dimitra; Sauer, Dominique; Schütz, Thomas; Shu, David Yang; Bardow, André; Gröll, Lutz; Hagenmeyer, Veit; Müller, Dirk; Mitsos, Alexander
Model compendium, data, and optimization benchmarks for sector-coupled energy systems
In: Computers & chemical engineering, 135, 106760, 2020
[DOI: 10.1016/j.compchemeng.2020.106760]

[Journal Article]
dos Santos Schultz, Eduardo; Hannemann-Tamás, Ralf; Mitsos, Alexander
Polynomial approximation of inequality path constraints in dynamic optimization
In: Computers & chemical engineering, 135, 106732, 2020
[DOI: 10.1016/j.compchemeng.2020.106732]

[Journal Article]
Rall, Deniz Patrick; Schweidtmann, Artur M.; Aumeier, Benedikt Maximilian; Kamp, Johannes; Karwe, Jannik; Ostendorf, Katrin; Mitsos, Alexander; Wessling, Matthias
Simultaneous rational design of ion separation membranes and processes
In: Journal of membrane science, 600, 117860, 2020
[DOI: 10.1016/j.memsci.2020.117860]

[Journal Article]
Marks, Caroline; König, Andrea; Mitsos, Alexander; Viell, Jörn
Minimal viable sugar yield of biomass pretreatment
In: Biofuels, bioproducts and biorefining, 14 (2), 301-314, 2020
[DOI: 10.1002/bbb.2074]

[Journal Article]
König, Andrea; Neidhardt, Lisa; Viell, Jörn; Mitsos, Alexander; Dahmen, Manuel
Integrated design of processes and products: Optimal renewable fuels
In: Computers & chemical engineering, 134, 106712, 2020
[DOI: 10.1016/j.compchemeng.2019.106712]

[Journal Article]
Schäfer, Pascal; Schweidtmann, Artur M.; Lenz, Philipp H. A.; Markgraf, Hannah M. C.; Mitsos, Alexander
Wavelet-based grid-adaptation for nonlinear scheduling subject to time-variable electricity prices
In: Computers & chemical engineering, 132, 106598, 2019
[DOI: 10.1016/j.compchemeng.2019.106598]

[Journal Article]
dos Santos Schultz, Eduardo; Hannemann-Tamás, Ralf; Mitsos, Alexander
Guaranteed satisfaction of inequality state constraints in PDE-constrained optimization
In: Automatica : a journal of IFAC, the International Federation of Automatic Control, 111, 108653, 2019
[DOI: 10.1016/j.automatica.2019.108653]

[Journal Article]
Clayton, Adam D.; Schweidtmann, Artur M.; Clemens, Graeme; Manson, Jamie A.; Taylor, Connor J.; Niño, Carlos G.; Chamberlain, Thomas W.; Kapur, Nikil; Blacker, A. John; Lapkin, Alexei; Bourne, Richard A.
Automated Self-Optimisation of Multi-Step Reaction and Separation Processes Using Machine Learning
In: The chemical engineering journal, 384, 123340, 2019
[DOI: 10.1016/j.cej.2019.123340]

[Contribution to a book, Journal Article]
Aigner, Maximilian; Echtermeyer, Alexander Walter Wilhelm; Kaminski, Sebastian; Viell, Jörn; Leonhard, Kai; Mitsos, Alexander; Jupke, Andreas
Ternary System CO2/2-MTHF/Water : Experimental Study and Thermodynamic Modeling
In: Journal of chemical & engineering data, 65 (3), 993-1004, 2019
[DOI: 10.1021/acs.jced.9b00315]

[Journal Article]
Ksiazkiewicz, Agnieszka; Bering, Luise Friederike; Jung, Falco Constantin; Wolter, Nadja Anna; Viell, Jörn; Mitsos, Alexander; Pich, Andrij
Closing the 1-5 µm size gap: Temperature-programmed, fed-batch synthesis of µm-sized microgels
In: The chemical engineering journal, 379, 122293, 2019
[DOI: 10.1016/j.cej.2019.122293]

[Journal Article]
Schneider, Sabine; Jung, Falco Constantin; Mergel, Olga; Lammertz, Janik; Nickel, Anne C.; Caumanns, Jan Tobias; Mhamdi, Adel; Mayer, Joachim; Mitsos, Alexander; Plamper, Felix Alois
Model-based design and synthesis of ferrocene containing microgels
In: Polymer chemistry, 11 (2), 315-325, 2019
[DOI: 10.1039/C9PY00494G]

[Conference Presentation]
Clayton, A.; Schweidtmann, Artur M.; Holmes, N.; Bradford, E.; Lapkin, A.; Bourne, R.
Multi-objective self-optimisation of complex continuous flow processes
In: ACS 257th National Meeting and Exposition: Chemistry for New Frontiers Orlando 2019-03-31 - 2019-04-04, 2019