Projects per year
Personal profile
Research interests
The focus of our research is in developing and applying novel computer simulation techniques to extend our understanding of the structure, stability and reactivity of ceramics and minerals at the atomic level. There are broadly three main areas where we apply these techniques, firstly the structure and stability of solid surfaces, secondly chemical reactions occurring at solid surfaces and finally, the modification of crystal structures.
Research interests:
- Computer Simulation of Surfaces
- Predictive Modelling of the Structure and Reactivity of Catalysts
- Computer Simulation of Ceramic and Mineral Crystal Structures
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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Collaborations and top research areas from the last five years
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Projects
- 21 Finished
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IAA-Bringing state-of-the-art Monte Carlo molecular simulation to new communities
Underwood, T. (PI), Underwood, T. (PI) & Parker, S. (CoI)
Engineering and Physical Sciences Research Council
1/07/23 → 31/12/23
Project: Research council
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Improving the performance of large-scale simulations in DL_MONTE
Parker, S. (PI), Düren, T. (CoI) & Underwood, T. (Researcher)
Engineering and Physical Sciences Research Council
1/07/21 → 30/06/22
Project: Research council
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Critical mass application on emergent nanomaterials
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/08/18 → 30/06/23
Project: Research council
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Multiscale Tuning of Interfaces and Surfaces for Energy Applications
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/01/17 → 30/06/21
Project: Research council
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Prog Runliang Zhu (Fellow) - Understanding the Co-sorption of Heavy Metal Cations and Oxsyanions at (oxhydro)oxide-water Interfaces
Parker, S. (PI)
1/10/15 → 30/09/19
Project: Research council
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A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxides
Bonkowski, A., Wolf, M. J., Wu, J., Parker, S. C., Klein, A. & De Souza, R. A., 21 Aug 2024, In: Journal of the American Chemical Society. 146, 33, p. 23012-23021 10 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2: a density functional theory study
Moxon, S., Symington, A. R., Tse, J. S., Flitcroft, J. M., Skelton, J. M., Gillie, L. J., Cooke, D. J., Parker, S. C. & Molinari, M., 21 Jun 2024, In: Nanoscale. 16, 23, p. 11232-11249 18 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (SciVal) -
Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study
Moxon, S., Flitcroft, J. M., Gillie, L. J., Cooke, D. J., Skelton, J. M., Parker, S. C. & Molinari, M., 15 Dec 2024, In: Applied Surface Science. 676, 160997.Research output: Contribution to journal › Article › peer-review
Open Access1 Citation (SciVal) -
Genetic algorithm assisted multiscale modeling of grain boundary segregation of Al in ZnO and its correlation with nominal dopant concentration
Yadav, N., Parker, S. C. & Tewari, A., 29 Feb 2024, In: Journal of the European Ceramic Society. 44, 2, p. 944-953 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (SciVal)75 Downloads (Pure) -
Grain-boundary-dependent segregation and phase separation in ceria–zirconia from atomistic simulation
Underwood, T. L., Vigorito, S., Molinari, M., Purton, J., Wilding, N. B., Irvine, J. T. S. & Parker, S. C., 1 Jun 2024, In: Acta Materialia. 271, 10 p., 119872.Research output: Contribution to journal › Article › peer-review
Open Access
Datasets
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Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity
Parker, S. (Creator), Molinari, M. (Creator) & Yeandel, S. (Creator), University of Bath, 2016
DOI: 10.15125/BATH-00321
Dataset
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Data set for Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study
Grant, J. (Creator), Pesce, G. (Creator), Parker, S. (Creator), Molinari, M. (Creator) & Ball, R. (Creator), University of Bath, 2 Feb 2017
DOI: 10.15125/BATH-00240
Dataset
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Dataset for "Assessing molecular simulation for the analysis of lipid monolayer reflectometry"
McCluskey, A. (Creator), Grant, R. (Creator), Smith, A. (Creator), Rawle, J. (Creator), Barlow, D. (Creator), Lawrence, M. J. (Creator), Parker, S. (Creator) & Edler, K. (Creator), University of Bath, 26 Jun 2019
DOI: 10.15125/BATH-00586, https://github.com/arm61/sim_vs_trad
Dataset
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ESI for "Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers"
Mccluskey, A. (Creator), Sanchez Fernandez, A. (Creator), Edler, K. (Creator), Parker, S. (Creator), Jackson, A. J. (Creator), Campbell, R. A. (Creator) & Arnold, T. (Creator), Zenodo, 26 Feb 2019
Dataset
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Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions"
Skelton, J. (Creator), Burton, L. (Researcher), Parker, S. (Supervisor), Walsh, A. (Project Leader), Kim, C.-E. (Researcher), Soon, A. (Supervisor), Buckeridge, J. (Researcher), Sokol, A. A. (Researcher), Catlow, C. R. A. (Supervisor), Togo, A. (Researcher) & Tanaka, I. (Supervisor), University of Bath, 10 Aug 2016
DOI: 10.15125/BATH-00258, https://github.com/WMD-group/Phonons
Dataset