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
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- 2 Similar Profiles
Density functional theory
Chemical Compounds
Ions
Chemical Compounds
Cerium compounds
Chemical Compounds
Oxides
Chemical Compounds
Nanoparticles
Chemical Compounds
Water
Chemical Compounds
Adsorption
Chemical Compounds
Carbonation
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Projects 2002 2022
Multiscale Tuning of Interfaces and Surfaces for Energy Applications
1/01/17 → 31/12/20
Project: Research council
Tuning
Catalysis
Microscopic examination
Imaging techniques
Energy Materials: Computational Solutions
Islam, M., Parker, S. & Walsh, A.
20/05/13 → 19/05/19
Project: Research council
Computational methods
Solid oxide fuel cells (SOFC)
Energy conversion
Energy storage
Electronic structure
Prog Runliang Zhu (Fellow) - Understanding the Co-sorption of Heavy Metal Cations and Oxsyanions at (oxhydro)oxide-water Interfaces
1/10/15 → 30/09/18
Project: Research council
Galaxies
Computer simulation
Chemical engineering
Virtual reality
Physics
Research Output 2005 2018
An atomistic building block description of C-S-H - Towards a realistic C-S-H model
Kunhi Mohamed, A., Parker, S. C., Bowen, P. & Galmarini, S., 1 May 2018, In : Cement and Concrete Research. 107, p. 221-235 15 p.Research output: Contribution to journal › Article
Silicic Acid
Calcium silicate
Hydrates
Cements
Defect structures
Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illite
Martins, D. M. S., Mirão, J. P., Göttlicher, J., Molinari, M., Steininger, R., Parker, S. C. & Gonçalves, M. A., 1 Feb 2018, In : Applied Clay Science. 152, p. 73-82 10 p.Research output: Contribution to journal › Article
illite
Copper
copper
adsorption
Adsorption
Contrasting Transient Photocurrent Characteristics for Thin Films of Vacuum-Doped “Grey” TiO2 and “Grey” Nb2O5
Araújo, M. A., Gromboni, M. F., Marken, F., Parker, S., Peter, L., Turner, J., Aspinall, H. C., Black, K. & Mascaro, L., 2018, In : Applied Catalysis B: Environmental. 42 p.Research output: Contribution to journal › Article
Oxygen vacancies
Photocurrents
Vacuum
Thin films
Spray pyrolysis
5
Citations
Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte
Canepa, P., Dawson, J. A., Sai Gautam, G., Statham, J. M., Parker, S. C. & Islam, M. S., 8 May 2018, In : Chemistry of Materials. 30, 9, p. 3019-3027 9 p.Research output: Contribution to journal › Article
Solid electrolytes
Lithium
Energy storage
Solid state devices
Curbs
2
Citations
Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling
Kepaptsoglou, D., Baran, J., Azough, F., Ekren, D., Srivastava, D., Molinari, M., Parker, S. C., Ramasse, Q. M. & Freer, R., 2018, In : Inorganic Chemistry. 57, 1, p. 45-55Research output: Contribution to journal › Article
Open Access
File
thermal conductivity
engineering
ceramics
Seebeck effect
Thermal conductivity
Datasets
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
Data set for Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study
Grant, R. (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
Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution
Molinari, M. (Creator), Baran, J. (Creator), Parker, S. (Creator), University of Bath, 2016
DOI: 10.15125/BATH-00174
Dataset
An experimental and computational study to resolve the composition of dolomitic lime.
Grant, R. (Creator), Pesce, G. (Creator), Ball, R. (Creator), Parker, S. (Creator), University of Bath, 18 Jan 2016
DOI: 10.15125/BATH-00170
Dataset
Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study"
Parker, S. (Creator), Molinari, M. (Creator), Yeandel, S. (Creator), University of Bath, 19 Jul 2018
DOI: 10.15125/BATH-00536
Dataset
Thesis
A computational study of the adsorption of water and carbon dioxide at oxide surfaces
Author: Allen, J., 1 Aug 2009Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
An Investigation of the Structure, Stability and Transport of Hydrogen in Uranium Oxides
Author: Flitcroft, J., 13 Feb 2018Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Atomistic simulation of thermal transport in oxide nanomaterials
Author: Yeandel, S., 30 Oct 2015Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Atomistic Simulation of Uranium Dioxide Interfaces
Author: Williams, N., 6 Jun 2014Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Atomistic Simulations of Zeolite Surfaces and the Zeolite -Water Interfaces: Towards an Understanding of Zeolite Growth
Author: Gren, W., 1 Jun 2010Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD