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Research project

Faraday Challenge Multi-Scale Modelling

Staff

Other researchers

Professor Giles Richardson

Professor

Research interests

  • Modelling renewable energy storage and generation
  • Modelling in biomedicine
Connect with Giles

Email: G.Richardson@soton.ac.uk

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • Development of large-scale electronic structure methods, based on Density Functional Theory within the ONETEP program (onetep.org)
  • Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
  • Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation
Connect with Chris

Email: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Engineering Materials and Surface Engineering Group

Our research activities are often multidisciplinary involving collaborations with other research groups, Universities and industry partners.

Applied Mathematics and Theoretical Physics

We focus on mathematical modelling and mathematical physics, and investigate everything from neutron stars to superfluids.

Mathematical Modelling

The modelling group focuses on mathematical modelling across science and engineering, including physics (from the physics of quanta and strings to that of liquid crystals), chemistry (modelling lithium-ion batteries and solar cells), engineering (controlling sound direction), biology, medicine and healthcare (from stem cell population dynamics to medical imaging and healthcare models).

Research outputs

Li nucleation on the graphite anode under potential control in Li-ion batteries
Arihant Bhandari, Chao Peng, Jacek Dziedzic, John R. Owen, Denis Kramer & Chris Kriton Skylaris, 2022, Journal of Materials Chemistry A, 10(21), 11426-11436
DOI: 10.1039/d2ta02420a
Type: article
Mechanism of Li nucleation at graphite anodes and mitigation strategies
Chao Peng, Arihant Bhandari, Jacek Dziedzic, John R. Owen, Chris-Kriton Skylaris & Denis Kramer, 2021, Journal of Materials Chemistry A, 9(31), 16798-16804
DOI: 10.1039/D1TA03447B
Type: article
Electrochemistry from first-principles in the grand canonical ensemble
Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer & Chris Kriton Skylaris, 2021, Journal of Chemical Physics, 155(2)
DOI: 10.1063/5.0056514
Type: article
Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings
2020, Journal of Materials Chemistry A
DOI: 10.1039/D0TA10403E
Type: article
Lithium intercalation edge effects and doping implications for graphite anodes
Chao Peng, Michael Mercer, Chris-Kriton Skylaris & Denis Kramer, 2020, Journal of Materials Chemistry A, 8(16), 7947-7955
DOI: 10.1039/C9TA13862E
Type: article