Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics
- Submitting institution
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University College London
- Unit of assessment
- 12 - Engineering
- Output identifier
- 10396
- Type
- D - Journal article
- DOI
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10.1063/1.4991690
- Title of journal
- Journal of Chemical Physics
- Article number
- 024105
- First page
- -
- Volume
- 147
- Issue
- 2
- ISSN
- 0021-9606
- Open access status
- Compliant
- Month of publication
- July
- Year of publication
- 2017
- URL
-
-
- Supplementary information
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- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- Yes
- Number of additional authors
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1
- Research group(s)
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-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- This work attracted invitations for a Keynote Lecture at the XXII International Conference on Chemical Reactors (CHEMREACTOR-22) and seminars at the Oxford Centre for Industrial and Applied Mathematics, and Centre Europeen de Calcul Atomique et Moleculaire. The methods of this paper exhibit unprecedented speed and accuracy in simulating catalytic kinetics, and were a key component in the mesoscale modelling activities of successful proposal 'ReaxPro: Software Platform for Multiscale Modelling of Reactive Materials and Processes' funded by the European Commission (£4M total funding for 10 partners, including industry: Johnson Matthey, BASF; €500K awarded to Dr Stamatakis, Scientific Coordinator of ReaxPro).
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -