Full List of Publications with a Numerics theme.

Modelling a detailed kinetic mechanism for electrocatalytic reduction of CO₂

Simon D. Rihm, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 39(4), 5647-5655, (2023).

On the role of C₄ and C₅ products in electrochemical CO₂ reduction

Simon D. Rihm, Mikhail K. Kovalev, Alexei A. Lapkin, Joel W. Ager, and Markus Kraft, Energy & Environmental Science 16(4), 1697-1710, (2023).

Fully Automated Kinetic Models Extend our Understanding of Complex Reaction Mechanisms

Simon D. Rihm, Jiaru Bai, Laura Pascazio, and Markus Kraft, Chemie Ingenieur Technik 95(5), 740-748, (2023).

Stochastic population balance methods for detailed modelling of flame-made aerosol particles

Astrid Boje and Markus Kraft, Journal of Aerosol Science 159, 105895, (2022).

Predicting Power Conversion Efficiency of Organic Photovoltaics: Models and Data Analysis

Andreas Eibeck, Daniel Nurkowski, Angiras Menon, Jiaru Bai, Jinkui Wu, Li Zhou, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, ACS Omega 6(37), 23764-23775, (2021).

Deep-Learning Architecture in QSPR Modeling for the Prediction of Energy Conversion Efficiency of Solar Cells

Jinkui Wu, Shihui Wang, Li Zhou, Xu Ji, Yiyang Dai, Yagu Dang, and Markus Kraft, Industrial & Engineering Chemistry Research 59(42), 18991-19000, (2020).

Sphere Encapsulated Monte Carlo: Obtaining Minimum Energy Configurations of Large Aromatic Systems

Kimberly L. Bowal, Peter Grancic, Jacob W. Martin, and Markus Kraft, Journal of Physical Chemistry A 123(33), 7303-7313, (2019).

A hybrid particle-number and particle model for efficient solution of population balance equations

Astrid Boje, Jethro Akroyd, and Markus Kraft, Journal of Computational Physics 389, 189-218, (2019).

Analysing the effect of screw configuration using a stochastic twin-screw granulation model

Andrew D. McGuire, Sebastian Mosbach, Gavin Reynolds, Robert I. A. Patterson, Eric J. Bringley, Nick A. Eaves, Jochen Dreyer, and Markus Kraft, Chemical Engineering Science 203, 358-379, (2019).

Bivariate extension of the moment projection method for the particle population balance dynamics

Shaohua Wu, Casper Lindberg, Jethro Akroyd, Wenming Yang, and Markus Kraft, Computers & Chemical Engineering 124, 206-227, (2019).

A new iterative scheme for solving the discrete Smoluchowski equation

Alastair J. Smith, Clive G. Wells, and Markus Kraft, Journal of Computational Physics 352, 373-387, (2018).

A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions

Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 187, 105-121, (2018).

Evaluating smart sampling for constructing multidimensional surrogate models

Sushant S. Garud, Iftekhar A. Karimi, George Brownbridge, and Markus Kraft, Computers & Chemical Engineering 108, 276-288, (2018).

Incorporating seller/buyer reputation-based system in blockchain-enabled emission trading application

Khamila Nurul Khaqqi, Janusz Sikorski, Kunn Hadinoto, and Markus Kraft, Applied Energy 209, 8-19, (2018).

A high-dimensional, stochastic model for twin-screw granulation - Part 2: Numerical methodology

Andrew D. McGuire, Sebastian Mosbach, Kok Foong Lee, Gavin Reynolds, and Markus Kraft, Chemical Engineering Science 188, 18-33, (2018).

A high-dimensional, stochastic model for twin-screw granulation - Part 1: Model description

Andrew D. McGuire, Sebastian Mosbach, Kok Foong Lee, Gavin Reynolds, and Markus Kraft, Chemical Engineering Science 188, 221-237, (2018).

LEAPS2: Learning based Evolutionary Assistive Paradigm for Surrogate Selection

Sushant S. Garud, Iftekhar A. Karimi, and Markus Kraft, Computers & Chemical Engineering 119, 352-370, (2018).

An ontology framework towards decentralized information management for eco-industrial parks

Li Zhou, Chuan Zhang, Iftekhar A. Karimi, and Markus Kraft, Computers & Chemical Engineering 118, 49-63, (2018).

Development of a multi-compartment population balance model for high-shear wet granulation with Discrete Element Method

Kok Foong Lee, Maksym Dosta, Andrew D. McGuire, Sebastian Mosbach, Wolfgang Wagner, Stefan Heinrich, and Markus Kraft, Computers & Chemical Engineering 99, 171-184, (2017).

A moment projection method for population balance dynamics with a shrinkage term

Shaohua Wu, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, Rong Xu, Wenming Yang, and Markus Kraft, Journal of Computational Physics 330, 960-980, (2017).

Extension of moment projection method to the fragmentation process

Shaohua Wu, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, Rong Xu, Wenming Yang, and Markus Kraft, Journal of Computational Physics 335, 516-534, (2017).

A big data framework to validate thermodynamic data for chemical species

Philipp Buerger, Jethro Akroyd, Jacob W. Martin, and Markus Kraft, Combustion and Flame 176, 584-591, (2017).

Outlier analysis for a silicon nanoparticle population balance model

Sebastian Mosbach, William J. Menz, and Markus Kraft, Combustion and Flame 177, 89-97, (2017).

Blockchain technology in the chemical industry: Machine-to-machine electricity market

Janusz Sikorski, Joy Haughton, and Markus Kraft, Applied Energy 195, 234-246, (2017).

Design of Computer Experiments: A Review

Sushant S. Garud, Iftekhar A. Karimi, and Markus Kraft, Computers & Chemical Engineering 106, 71-95, (2017).

Knowledge management of eco-industrial park for efficient energy utilization through ontology-based approach

Chuan Zhang, Alessandro Romagnoli, Li Zhou, and Markus Kraft, Applied Energy 204, 1412-1421, (2017).

Towards an ontological infrastructure for chemical process simulation and optimization in the context of eco-industrial parks

Li Zhou, Ming Pan, Janusz Sikorski, Sushant S. Garud, Leonardus Kevin Aditya, Martin J. Kleinelanghorst, Iftekhar A. Karimi, and Markus Kraft, Applied Energy 204, 1284-1298, (2017).

A random cloud algorithm for the Schrödinger equation

Markus Kraft and Wolfgang Wagner, Monte Carlo Methods and Applications 23(4), 221-240, (2017).

Modelling of soot formation in a diesel engine with the moment projection method

Shaohua Wu, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, Rong Xu, Wenming Yang, and Markus Kraft, Energy Procedia 142, 4092-4097, (2017).

Smart Sampling Algorithm for Surrogate Model Development

Sushant S. Garud, Iftekhar A. Karimi, and Markus Kraft, Computers & Chemical Engineering 96, 103-114, (2017).

Numerical simulation and parametric sensitivity study of optical band gap in a laminar co-flow ethylene diffusion flame

Edward K. Y. Yapp, Robert I. A. Patterson, Jethro Akroyd, Sebastian Mosbach, Erin M. Adkins, J. Houston Miller, and Markus Kraft, Combustion and Flame 167, 320-334, (2016).

Design technologies for eco-industrial parks: from unit operations to processes, plants and industrial networks

Ming Pan, Janusz Sikorski, Jethro Akroyd, Sebastian Mosbach, Raymond Lau, and Markus Kraft, Applied Energy 175, 305-323, (2016).

Parameterisation of a biodiesel plant process flow sheet model

Janusz Sikorski, George Brownbridge, Sushant S. Garud, Sebastian Mosbach, Iftekhar A. Karimi, and Markus Kraft, Computers & Chemical Engineering 95, 108-122, (2016).

Microkinetic Modeling of Fischer-Tropsch Synthesis over Cobalt Catalysts

Pooya Azadi, George Brownbridge, Immanuel Kemp, Sebastian Mosbach, John S. Dennis, and Markus Kraft, ChemCatChem (CCtC) 7(1), 137-143, (2015).

Influence of experimental observations on n-propylbenzene kinetic parameter estimates

Sebastian Mosbach and Markus Kraft, Proceedings of the Combustion Institute 35, 357-365, (2015).

Simulation and life cycle assessment of algae gasification process in dual fluidized bed gasifiers

Pooya Azadi, George Brownbridge, Sebastian Mosbach, Oliver R. Inderwildi, and Markus Kraft, Green Chemistry 17(3), 1793-1801, (2015).

Quantitative tools for cultivating symbiosis in industrial parks; a literature review

Catharine A. Kastner, Raymond Lau, and Markus Kraft, Applied Energy 155, 599-612, (2015).

Applying Industry 4.0 to the Jurong Island Eco-industrial Park

Ming Pan, Janusz Sikorski, Catharine A. Kastner, Jethro Akroyd, Sebastian Mosbach, Raymond Lau, and Markus Kraft, Energy Procedia 75, 1536-1541, (2015).

Stochastic solution of population balance equations for reactor networks

William J. Menz, Jethro Akroyd, and Markus Kraft, Journal of Computational Physics 256, 615-629, (2014).

Bayesian Error Propagation for a Kinetic Model of n-Propylbenzene Oxidation in a Shock Tube

Sebastian Mosbach, Je Hyeong Hong, George Brownbridge, Markus Kraft, S. Gudiyella, and K. Brezinsky, International Journal of Chemical Kinetics 46(7), 389-404, (2014).

Production of Biorenewable Hydrogen and Syngas via Algae Gasification: A Sensitivity Analysis

Pooya Azadi, George Brownbridge, Sebastian Mosbach, Oliver R. Inderwildi, and Markus Kraft, Energy Procedia 61, 2767-2770, (2014).

Corrigendum to "Impact of powder characteristics on a particle granulation model"

Catharine A. Kastner, George Brownbridge, Sebastian Mosbach, and Markus Kraft, Chemical Engineering Science 99, 102-102, (2013).

Impact of powder characteristics on a particle granulation model

Catharine A. Kastner, George Brownbridge, Sebastian Mosbach, and Markus Kraft, Chemical Engineering Science 97, 282-295, (2013).

On a multivariate population balance model to describe the structure and composition of silica nanoparticles

Shraddha Shekar, William J. Menz, Alastair J. Smith, Markus Kraft, and Wolfgang Wagner, Computers & Chemical Engineering 43, 130-147, (2012).

A coupled CFD-population balance approach for nanoparticle synthesis in turbulent reacting flows

Jethro Akroyd, Alastair J. Smith, Raphael Shirley, Laurence R. McGlashan, and Markus Kraft, Chemical Engineering Science 66, 3792-3805, (2011).

Stochastic weighted particle methods for population balance equations

Robert I. A. Patterson, Wolfgang Wagner, and Markus Kraft, Journal of Computational Physics 230, 7456-7472, (2011).

Comment on "Low Fractal Dimension Cluster-Dilute Soot Aggregates from a Premixed Flame"

Markus Sander, Robert I. A. Patterson, Abhijeet Raj, and Markus Kraft, Physical Review Letters 104, 119601, (2010).

Simulating the structural evolution of droplets following shell formation

Christopher S. Handscomb and Markus Kraft, Chemical Engineering Science 65, 713-725, (2010).

Incorporating experimental uncertainties into multivariate granulation modelling

Andreas Braumann and Markus Kraft, Chemical Engineering Science 65, 1088-1100, (2010).

A study on the coagulation of polycyclic aromatic hydrocarbon clusters to determine their collision efficiency

Abhijeet Raj, Markus Sander, Vinod Janardhanan, and Markus Kraft, Combustion and Flame 157, 523-534, (2010).

Numerical investigation of DQMoM-IEM as a turbulent reaction closure

Jethro Akroyd, Alastair J. Smith, Laurence R. McGlashan, and Markus Kraft, Chemical Engineering Science 65(6), 1915-1924, (2010).

Coupling Algorithms for Calculating Sensitivities of Smoluchowski's Coagulation Equation

Peter L.W. Man, James R. Norris, Ismael F. Bailleul, and Markus Kraft, SIAM Journal on Scientific Computing 32, 635-655, (2010).

Moving Toward Establishing More Robust and Systematic Model Development for IC Engines Using Process Informatics

Andrew J. Smallbone, Amit Bhave, Andreas Braumann, Markus Kraft, Antonis Dris, and Robert M. McDavid, SAE Paper 2010-01-0152.

Simulating combustion of practical fuels and blends for modern engine applications using detailed chemical kinetics

Andrew J. Smallbone, Amit Bhave, Neal M. Morgan, Markus Kraft, Roger Cracknell, and Gautam Kalghatgi, SAE Paper 2010-01-0572.

Mapping surrogate gasoline compositions into RON/MONspace

Neal M. Morgan, Andrew J. Smallbone, Amit Bhave, Markus Kraft, Roger Cracknell, and Gautam Kalghatgi, Combustion and Flame 157, 1122-1131, (2010).

Resolving conflicting parameter estimates in multivariate population balance models

Peter L.W. Man, Andreas Braumann, and Markus Kraft, Chemical Engineering Science 65, 4038-4045, (2010).

The future of computational modelling in reaction engineering

Markus Kraft and Sebastian Mosbach, Philosophical Transactions 368, 3633-3644, (2010).

Numerical study of a stochastic particle algorithm solving a multidimensional population balance model for high shear granulation

Andreas Braumann, Markus Kraft, and Wolfgang Wagner, Journal of Computational Physics 229(20), 7672-7691, (2010).

A Stochastic Algorithm for Parametric Sensitivity in Smoluchowski's Coagulation Equation

Ismael F. Bailleul, Peter L.W. Man, and Markus Kraft, Society for Industrial and Applied Mathematics (SIAM) Journal on Numerical Analysis 48(3), 1064-1086, (2010).

Comparison of the stochastic fields method and DQMoM-IEM as turbulent reaction closures

Jethro Akroyd, Alastair J. Smith, Laurence R. McGlashan, and Markus Kraft, Chemical Engineering Science 65(20), 5429-5441, (2010).

A predictor-corrector algorithm for the coupling of stiff ODEs to a particle population balance

Matthew S. Celnik, Robert I. A. Patterson, Markus Kraft, and Wolfgang Wagner, Journal of Computational Physics 228, 2758-2769, (2009).

A statistical approach to develop a detailed soot growth model using PAH characteristics

Abhijeet Raj, Matthew S. Celnik, Raphael Shirley, Markus Sander, Robert I. A. Patterson, Richard H. West, and Markus Kraft, Combustion and Flame 156, 896-913, (2009).

A quantitative probabilistic investigation into the accumulation of rounding errors in numerical ODE solution

Sebastian Mosbach and Amanda G. Turner, Computers and Mathematics with Applications 57(7), 1157-1167, (2009).

Gas and soot products formed in the pyrolysis of acetylene-ethanol blends under flow reactor conditions

Claudia Esarte, Angela Millera, Rafael Bilbao, and Maria U. Alzueta, Fuel Processing Technology 90, 496-503, (2009).

Coupling Algorithms for Calculating Sensitivities of Population Balances

Peter L.W. Man, Markus Kraft, and James R. Norris, AIP Conference Proceedings 1048, 927-930, (2008).

Oxidation of acetylene-ethanol mixtures and their interaction with NO

Maria Abian, Claudia Esarte, Angela Millera, Rafael Bilbao, and Maria U. Alzueta, Energy and Fuels 22, 3814-3823, (2008).

Coupling a stochastic soot population balance to gas-phase chemistry using operator splitting

Matthew S. Celnik, Robert I. A. Patterson, Markus Kraft, and Wolfgang Wagner, Combustion and Flame 148(3), 158-176, (2007).

Numerical simulations of soot aggregation in premixed laminar flames

Neal M. Morgan, Markus Kraft, Michael Balthasar, David Wong, Michael Frenklach, and Pablo Mitchell, Proceedings of the Combustion Institute 31(1), 693-700, (2007).

Dual injection homogeneous charge compression ignition engine simulation using a stochastic reactor model

Sebastian Mosbach, Haiyun Su, Markus Kraft, Amit Bhave, Fabian Mauss, Zhi Wang, and Jian-Xin Wang, The International Journal of Engine Research 8(1), 41-50, (2007).

Extending stochastic soot simulation to higher pressures

Robert I. A. Patterson, Jasdeep Singh, Michael Balthasar, Markus Kraft, and Wolfgang Wagner, Combustion and Flame 145(3), 638-642, (2006).

Droplets population balance in a rotating disc contactor: an inverse problem approach

Alexander Vikhansky, Markus Kraft, M. Simon, S. Schmidt, and H.-J. Bart, AIChE Journal 52, 1441-1450, (2006).

Two methods for sensitivity analysis of coagulation processes in population balances by a Monte Carlo method

Alexander Vikhansky and Markus Kraft, Chemical Engineering Science 61(15), 4966-4972, (2006).

Explicit Stochastic ODE Solution Methods Applied to High-Temperature Combustion

Sebastian Mosbach and Markus Kraft, Monte Carlo Methods and Applications 12(1), 19-45, (2006).

The Linear Process Deferment Algorithm: A new technique for solving population balance equations

Robert I. A. Patterson, Jasdeep Singh, Michael Balthasar, Markus Kraft, and James R. Norris, SIAM Journal on Scientific Computing 28(1), 303-320, (2006).

A stochastic approximation scheme and convergence theorem for particle interactions with perfectly reflecting boundary conditions

Clive G. Wells, Monte Carlo Methods and Applications 12(3), 291-342, (2006).

Single-particle method for stochastic simulation of coagulation processes

Alexander Vikhansky and Markus Kraft, Chemical Engineering Science 60, 963-967, (2005).

Conservative method for the reduction of the number of particles in the Monte Carlo simulation method for kinetic equations

Alexander Vikhansky and Markus Kraft, Journal of Computational Physics 203, 371-378, (2005).

A new algorithm for the direct simulation of combustion systems and its application to reaction elimination

Sebastian Mosbach, Haiyun Su, and Markus Kraft, Proceedings of the Combustion Institute 30(1), 1301-1308, (2005).

Direct simulations and mass flow algorithms to solve a sintering-coagulation equation

Clive G. Wells and Markus Kraft, Monte Carlo Methods and Applications 11(2), 175-199, (2005).

NO_x and N₂O formation in HCCI Engines

Per Amneus, Fabian Mauss, Markus Kraft, Andreas Vressner, and Bengt Johansson, SAE Paper 2005-01-0126.

Partially Stirred Reactor Model: Analytical Solutions and Numerical Convergence Study of a PDF/Monte Carlo Method

Amit Bhave and Markus Kraft, SIAM Journal on Scientific Computing 25(5), 1798-1823, (2004).

A Monte Carlo methods for identification and sensitivity analysis of coagulation processes

Alexander Vikhansky and Markus Kraft, Journal of Computational Physics 200, 50-59, (2004).

A combined CFD-population balance approach for multiphase turbulent flows

Alexander Vikhansky, Markus Kraft, M. Simon, S. Schmidt, and H.-J. Bart, International Conference on Population Balance Modelling 2, (2004).

Modelling of a RDC using a combined CFD-population balance approach

Alexander Vikhansky and Markus Kraft, Chemical Engineering Science 59, 2597-2606, (2004).

Simulation of coalescence and breakage: an assessment of two stochastic methods suitable for simulating liquid-liquid extraction

Mike J. Goodson and Markus Kraft, Chemical Engineering Science 59, 3865-3881, (2004).

Bivariate Stochastic Modelling of Nanoparticles

Neal M. Morgan, Clive G. Wells, Markus Kraft, and Wolfgang Wagner, Proceedings, International Conference on Population Balance Modelling 2, (2004).

A multi-dimensional population balance model for agglomeration

Mike J. Goodson, Markus Kraft, Sarah Forrest, and John Bridgwater, PARTEC, 24-2, (2004).

Analysis of a natural gas fuelled homogeneous charge compression ignition engine with exhaust gas recirculation using a stochastic reactor model

Amit Bhave, Michael Balthasar, Markus Kraft, and Fabian Mauss, The International Journal of Engine Research 5(1), 93-104, (2004).

Modelling a Dual-fuelled Multi-Cylinder HCCI Engine Using a PDF-based Engine Cycle Simulator

Amit Bhave, Markus Kraft, Luca Montorsi, and Fabian Mauss, SAE Paper 2004-01-0561.

A stochastic approach to calculate the particle size distribution function of soot particles in laminar premixed flames

Michael Balthasar and Markus Kraft, Combustion and Flame 133, 289-298, (2003).

An efficient stochastic chemistry approximation for the PDF transport equation

Markus Kraft and Wolfgang Wagner, Monte Carlo Methods and Applications 8(4), 371-394, (2002).