Arkadiusz Chadzynski, Shiying Li, Ayda Grišiūtė, Jefferson Chua, Markus Hofmeister, Jingya Yan, Huay Yi Tai, Emily Lloyd, Yi-Kai Tsai, Mehal Agarwal, Jethro Akroyd, Pieter Herthogs, and Markus Kraft, Data-Centric Engineering 4, 20, (2023).

British imbalance market paradox: Variable renewable energy penetration in energy markets

John Atherton, Markus Hofmeister, Sebastian Mosbach, Jethro Akroyd, Feroz Farazi, and Markus Kraft, Renewable and Sustainable Energy Reviews 185, 113591, (2023).

Marie and BERT ─ A Knowledge Graph Embedding Based Question Answering System for Chemistry

Xiaochi Zhou, Shaocong Zhang, Mehal Agarwal, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, ACS Omega 8(36), 33039-33057, (2023).

British wind farm ESS attachments: curtailment reduction vs. price arbitrage

John Atherton, Jethro Akroyd, Feroz Farazi, Sebastian Mosbach, Mei Qi Lim, and Markus Kraft, Energy & Environmental Science 16, 4020-4040, (2023).

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).

The influence of alcohol, carbonate and polyethers as oxygenated fuels on the soot characteristics from a CI engine

Yong Ren Tan, Qiren Zhu, Yichen Zong, Maurin Salamanca, Jiawei Lai, Jethro Akroyd, Wenming Yang, and Markus Kraft, Fuel 338, 127296, (2023).

The conundrum in smart city governance: Interoperability and compatibility in an ever-growing ecosystem of digital twins

Hou Yee Quek, Franziska Sielker, Jethro Akroyd, Amit Bhave, Aurel von Richthofen, Pieter Herthogs, Claudia Yamu, Li Wan, Timea Nochta, Gemma Burgess, Mei Qi Lim, Sebastian Mosbach, and Markus Kraft, Data & Policy 5, 6, (2023).

Modelling treatment of deposits in particulate filters for internal combustion emissions

Chung Ting Lao, Jethro Akroyd, and Markus Kraft, Progress in Energy and Combustion Science 96, 101043, (2023).

OntoPESScan: An Ontology for Potential Energy Surface Scans

Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, ACS Omega 8(2), 2462-2475, (2023).

Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation

Aleksandar Kondinski, Jiaru Bai, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Accounts of Chemical Research 56(2), 128-139, (2023).

2022

Automated Rational Design of Metal-Organic Polyhedra

Aleksandar Kondinski, Angiras Menon, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Journal of the American Chemical Society 144(26), 11713-11728, (2022).

Universal Digital Twin: Integration of national-scale energy systems and climate data

Tom Savage, Jethro Akroyd, Sebastian Mosbach, Nenad Krdzavac, Michael Hillman, and Markus Kraft, Data-Centric Engineering 3, 23, (2022).

Question answering system for chemistry - A semantic agent extension

Xiaochi Zhou, Daniel Nurkowski, Angiras Menon, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Digital Chemical Engineering 3, 100032, (2022).

Universal Digital Twin: Land use

Jethro Akroyd, Zachary Harper, David N.L. Soutar, Feroz Farazi, Amit Bhave, Sebastian Mosbach, and Markus Kraft, Data-Centric Engineering 3, 3, (2022).

Perspectives for regulating 10 nm particle number emissions based on novel measurement methodologies

Zissis Samaras, Marcus Rieker, Eleni Papaioannou, Willem F. van Dorp, Marina K. Kousoulidou, Leonidas Ntziachristos, Jon Andersson, Alexander Bergmann, Stefan Hausberger, Jorma Keskinen, Panu Karjalainen, Sampsa Martikainen, Athanasios Mamakos, Christoph Haisch, Anastasios Kontses, Zisimos Toumasatos, Lukas Landl, Markus Bainschab, Tero Lähde, Oriana Piacenza, Philipp Kreutziger, Amit Bhave, Kok Foong Lee, Jethro Akroyd, Markus Kraft, Mohsen Kazemimanesh, Adam M. Boies, Cristian Focsa, Dumitru Duca, Yvain Carpentier, Claire Pirim, Jennifer A. Noble, Ophélie Lancry, Sébastien Legendre, Torsten Tritscher, Jürgen Spielvogel, Hans-Georg Horn, Antonio Pérez, Susanna Paz, Dimitrios Zarvalis, Anastasios Melas, Penelope Baltzopoulou, Nickolas D. Vlachos, Leonidas Chasapidis, Danis Deloglou, Emmanouil Daskalos, Apostolos Tsakis, Athanasios G. Konstandopoulos, Stéphane Zinola, Silvana Di Iorio, Francesco Catapano, Bianca M. Vaglieco, Heinz Burtscher, Giovanna Nicol, Daoíz Zamora, and Maurizio Maggiore, Journal of Aerosol Science 162, 105957, (2022).

Radial dependence of TiO₂ nanoparticles synthesised in jet-wall stagnation flames

Eric J. Bringley, Manoel Y. Manuputty, Casper Lindberg, Gustavo Leon, Jethro Akroyd, and Markus Kraft, Journal of Aerosol Science 162, 105928, (2022).

From Platform to Knowledge Graph: Evolution of Laboratory Automation

Jiaru Bai, Liwei Cao, Sebastian Mosbach, Jethro Akroyd, Alexei A. Lapkin, and Markus Kraft, JACS Au 2(2), 292-309, (2022).

Universal Digital Twin – the impact of heat pumps on social inequality

Tom Savage, Jethro Akroyd, Sebastian Mosbach, Michael Hillman, Franziska Sielker, and Markus Kraft, Advances in Applied Energy 5, 100079, (2022).

How do the oxygenated functional groups in ether, carbonate and alcohol affect soot formation in Jet A2 diffusion flames?

Yong Ren Tan, Maurin Salamanca, Jethro Akroyd, and Markus Kraft, Combustion and Flame 243, 111849, (2022).

2021

Modelling Investigation of the Thermal Treatment of Ash-Contaminated Particulate Filters

Chung Ting Lao, Jethro Akroyd, Alastair Smith, Neal M. Morgan, Kok Foong Lee, Daniel Nurkowski, and Markus Kraft, Emission Control Science and Technology 7, 265-286, (2021).

Universal Digital Twin - A Dynamic Knowledge Graph

Jethro Akroyd, Sebastian Mosbach, Amit Bhave, and Markus Kraft, Data-Centric Engineering 2, 14, (2021).

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).

Question Answering System for Chemistry

Xiaochi Zhou, Daniel Nurkowski, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Journal of Chemical Information and Modeling 61(8), 3868-3880, (2021).

π-Diradical aromatic soot precursors in flames

Jacob W. Martin, Laura Pascazio, Angiras Menon, Jethro Akroyd, Katharina Kaiser, Fabian Schulz, Mario Commodo, Andrea D'Anna, Leo Gross, and Markus Kraft, Journal of the American Chemical Society 143(31), 12212-12219, (2021).

The role of oxygenated species in the growth of graphene, fullerenes and carbonaceous particles

Gustavo Leon, Jacob W. Martin, Eric J. Bringley, Jethro Akroyd, and Markus Kraft, Carbon 182, 203-213, (2021).

How does a carbon tax affect Britain’s power generation composition?

John Atherton, Wanni Xie, Leonardus Kevin Aditya, Xiaochi Zhou, Gourab Karmakar, Jethro Akroyd, Sebastian Mosbach, Mei Qi Lim, and Markus Kraft, Applied Energy 298, 117117, (2021).

Structural effects of C3 oxygenated fuels on soot formation in ethylene coflow diffusion flames

Yong Ren Tan, Maurin Salamanca, Jiaru Bai, Jethro Akroyd, and Markus Kraft, Combustion and Flame 232, 111512, (2021).

Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using Knowledge Graph Technology

Jiaru Bai, Rory M Geeson, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Eric J. Bringley, and Markus Kraft, Journal of Chemical Information and Modeling 61(4), 1701-1717, (2021).

Kinetic Monte Carlo statistics of curvature integration by HACA growth and bay closure reactions for PAH growth in a counterflow diffusion flame

Gustavo Leon, Angiras Menon, Laura Pascazio, Eric J. Bringley, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 38(1), 1449-1457, (2021).

Temperature and CH* Measurements and Simulations of Laminar Premixed Ethylene Jet-Wall Stagnation Flames

Jochen Dreyer, Eric J. Bringley, Manoel Y. Manuputty, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 38(2), 2083-2091, (2021).

The effect of poly(oxymethylene) dimethyl ethers (PODE₃) on soot formation in ethylene/PODE₃ laminar coflow diffusion flames

Yong Ren Tan, Maurin Salamanca, Laura Pascazio, Jethro Akroyd, and Markus Kraft, Fuel 283, 118769, (2021).

On the thermophoretic sampling and TEM-based characterisation of soot particles in flames

Maria Botero, Jethro Akroyd, Dongping Chen, Markus Kraft, and John R. Agudelo, Carbon 171, 711-722, (2021).

Understanding the anatase-rutile stability in flame-made TiO₂

Manoel Y. Manuputty, Casper Lindberg, Jochen Dreyer, Jethro Akroyd, John Edwards, and Markus Kraft, Combustion and Flame 226, 347-361, (2021).

2020

Multiscale Cross-Domain Thermochemical Knowledge-Graph

Sebastian Mosbach, Angiras Menon, Feroz Farazi, Nenad Krdzavac, Xiaochi Zhou, Jethro Akroyd, and Markus Kraft, Journal of Chemical Information and Modeling 60(12), 6155-6166, (2020).

Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria

Angiras Menon, Jacob W. Martin, Jethro Akroyd, and Markus Kraft, Journal of Physical Chemistry A 124, 10040-10052, (2020).

Knowledge Graph Approach to Combustion Chemistry and Interoperability

Feroz Farazi, Maurin Salamanca, Sebastian Mosbach, Jethro Akroyd, Andreas Eibeck, Leonardus Kevin Aditya, Arkadiusz Chadzynski, Kang Pan, Xiaochi Zhou, Shaocong Zhang, Mei Qi Lim, and Markus Kraft, ACS Omega 5(29), 18342-18348, (2020).

A virtual laboratory to support chemical reaction engineering courses using real-life problems and industrial software

Juan Ramírez, David Soto, Sebastian López, Jethro Akroyd, Daniel Nurkowski, Maria Botero, Nicola Bianco, George Brownbridge, Markus Kraft, and Alejandro Molina, Education for Chemical Engineers 33, 36-44, (2020).

Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study

Laura Pascazio, Jacob W. Martin, Kimberly L. Bowal, Jethro Akroyd, and Markus Kraft, Combustion and Flame 219, 45-56, (2020).

The impact of cyclic fuels on the formation and structure of soot

Maurin Salamanca, Maria Botero, Jacob W. Martin, Jochen Dreyer, Jethro Akroyd, and Markus Kraft, Combustion and Flame 219, 1-12, (2020).

A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons

Angiras Menon, Gustavo Leon, Jethro Akroyd, and Markus Kraft, Combustion and Flame 217, 152-174, (2020).

Investigation of the impact of the configuration of exhaust after-treatment system for diesel engines

Chung Ting Lao, Jethro Akroyd, Nick A. Eaves, Alastair Smith, Neal M. Morgan, Daniel Nurkowski, Amit Bhave, and Markus Kraft, Applied Energy 267, 114844, (2020).

Linking reaction mechanisms and quantum chemistry: An ontological approach

Feroz Farazi, Nenad Krdzavac, Jethro Akroyd, Sebastian Mosbach, Angiras Menon, Daniel Nurkowski, and Markus Kraft, Computers & Chemical Engineering 137, 106813, (2020).

Study of industrial titania synthesis using a hybrid particle-number and detailed particle model

Astrid Boje, Jethro Akroyd, Stephen Sutcliffe, and Markus Kraft, Chemical Engineering Science 219, 115615, (2020).

OntoKin: An Ontology for Chemical Kinetic Reaction Mechanisms

Feroz Farazi, Jethro Akroyd, Sebastian Mosbach, Philipp Buerger, Daniel Nurkowski, Maurin Salamanca, and Markus Kraft, Journal of Chemical Information and Modeling 60(1), 108-120, (2020).

Efficient simulation and auto-calibration of soot particle processes in Diesel engines

Shaohua Wu, Jethro Akroyd, Sebastian Mosbach, George Brownbridge, Owen Parry, Vivian Page, Wenming Yang, and Markus Kraft, Applied Energy 262, 114484, (2020).

A joint moment projection method and maximum entropy approach for simulation of soot formation and oxidation in diesel engines

Shaohua Wu, Chung Ting Lao, Jethro Akroyd, Sebastian Mosbach, Wenming Yang, and Markus Kraft, Applied Energy 258, 114083, (2020).

2019

Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Implications of Localized π-Radicals on Rim-Based Pentagonal Rings

Jacob W. Martin, Dingyu Hou, Angiras Menon, Laura Pascazio, Jethro Akroyd, Xiaoqing You, and Markus Kraft, The Journal of Physical Chemistry C 123(43), 26673-26682, (2019).

Numerical simulation and parametric sensitivity study of titanium dioxide particles synthesised in a stagnation flame

Casper Lindberg, Manoel Y. Manuputty, Philipp Buerger, Jethro Akroyd, and Markus Kraft, Journal of Aerosol Science 138, 105451, (2019).

A detailed particle model for polydisperse aggregate particles

Casper Lindberg, Manoel Y. Manuputty, Edward K. Y. Yapp, Jethro Akroyd, Rong Xu, and Markus Kraft, Journal of Computational Physics 397, 108799, (2019).

Evolution of the soot particle size distribution along the centreline of an n-heptane/toluene co-flow diffusion flame

Jochen Dreyer, Maximilian Poli, Nick A. Eaves, Maria Botero, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 209, 256-266, (2019).

A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth

Gustavo Leon, Nick A. Eaves, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 209, 133-143, (2019).

Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons

Angiras Menon, Jochen Dreyer, Jacob W. Martin, Jethro Akroyd, John Robertson, and Markus Kraft, Physical Chemistry Chemical Physics 21, 16240-16251, (2019).

An Ontology and Semantic Web Service for Quantum Chemistry Calculations

Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W. Martin, Angiras Menon, and Markus Kraft, Journal of Chemical Information and Modeling 59(7), 3154-3165, (2019).

An assessment of the viability of alternatives to biodiesel transport fuels

Rebecca Kächele, Daniel Nurkowski, Jacob W. Martin, Jethro Akroyd, and Markus Kraft, Applied Energy 251, 113363, (2019).

Dynamic polarity of curved aromatic soot precursors

Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd, and Markus Kraft, Combustion and Flame 206, 150-157, (2019).

Detailed characterisation of TiO₂ nano-aggregate morphology using TEM image analysis

Manoel Y. Manuputty, Casper Lindberg, Maria Botero, Jethro Akroyd, and Markus Kraft, Journal of Aerosol Science 133, 96-112, (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).

Internal structure of soot particles in a diffusion flame

Maria Botero, Yuan Sheng, Jethro Akroyd, Jacob W. Martin, Jochen Dreyer, Wenming Yang, and Markus Kraft, Carbon 141, 635-642, (2019).

Modelling particle mass and particle number emissions during the active regeneration of diesel particulate filters

Chung Ting Lao, Jethro Akroyd, Nick A. Eaves, Alastair Smith, Neal M. Morgan, Amit Bhave, and Markus Kraft, Proceedings of the Combustion Institute 37(4), 4831-4838, (2019).

Extended first-principles thermochemistry for the oxidation of titanium tetrachloride

Philipp Buerger, Jethro Akroyd, and Markus Kraft, Combustion and Flame 199, 441-450, (2019).

Polymorphism of nanocrystalline TiO₂ prepared in a stagnation flame: Formation of TiO₂-II phase

Manoel Y. Manuputty, Jochen Dreyer, Yuan Sheng, Eric J. Bringley, Maria Botero, Jethro Akroyd, and Markus Kraft, Chemical Science 10, 1342-1350, (2019).

Experimental and numerical study of the evolution of soot primary particles in a diffusion flame

Maria Botero, Nick A. Eaves, Jochen Dreyer, Yuan Sheng, Jethro Akroyd, Wenming Yang, and Markus Kraft, Proceedings of the Combustion Institute 37(2), 2047-2055, (2019).

A two-step simulation methodology for modelling stagnation flame synthesised aggregate nanoparticles

Casper Lindberg, Manoel Y. Manuputty, Jethro Akroyd, and Markus Kraft, Combustion and Flame 202, 143-153, (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).

Improved methodology for performing the inverse Abel transform of flame images for color ratio pyrometry

Jochen Dreyer, Radomir I. Slavchov, Eric J. Rees, Jethro Akroyd, Maurin Salamanca, Sebastian Mosbach, and Markus Kraft, Applied Optics 58(10), 2662-2670, (2019).

Polar curved polycyclic aromatic hydrocarbons in soot formation

Jacob W. Martin, Kimberly L. Bowal, Angiras Menon, Radomir I. Slavchov, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Proceedings of the Combustion Institute 37(1), 1117-1123, (2019).

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).

Flexoelectricity and the Formation of Carbon Nanoparticles in Flames

Jacob W. Martin, Maria Botero, Radomir I. Slavchov, Kimberly L. Bowal, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, The Journal of Physical Chemistry C 122(38), 22210-22215, (2018).

2017

Modelling PAH curvature in laminar premixed flames using a detailed population balance model

Edward K. Y. Yapp, Clive G. Wells, Jethro Akroyd, Sebastian Mosbach, Rong Xu, and Markus Kraft, Combustion and Flame 176, 172-180, (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).

Screening and techno-economic assessment of biomass-based power generation with CCS technologies to meet 2050 CO₂ targets

Amit Bhave, Richard H.S. Taylor, Paul Fennell, William R. Livingston, Nilay Shah, Niall Mac Dowell, John S. Dennis, Markus Kraft, Mohammed Pourkashanian, Mathieu Insa, Jenny Jones, Nigel Burdett, Ausilio Bauen, Corinne Beal, Andrew J. Smallbone, and Jethro Akroyd, Applied Energy 190, 481-489, (2017).

Theoretical study of the Ti-Cl bond cleavage reaction in TiCl₄

Daniel Nurkowski, Ahren W. Jasper, Jethro Akroyd, and Markus Kraft, Zeitschrift für Physikalische Chemie 231(9), 1489-1506, (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).

Modelling TiO₂ formation in a stagnation flame using method of moments with interpolative closure

Manoel Y. Manuputty, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 178, 135-147, (2017).

Detailed population balance modelling of TiO₂ synthesis in an industrial reactor

Astrid Boje, Jethro Akroyd, Stephen Sutcliffe, John Edwards, and Markus Kraft, Chemical Engineering Science 164, 219-231, (2017).

A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide

Philipp Buerger, Daniel Nurkowski, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 36(1), 1019-1027, (2017).

Developing breakage models relating morphological data to the milling behaviour of flame synthesised titania particles

Casper Lindberg, Jethro Akroyd, and Markus Kraft, Chemical Engineering Science 166, 53-65, (2017).