Posts in category Members
Michael Davies
Contact
Email: michael.davies.14@ucl.ac.uk
Office: Room 357, Kathleen Lonsdale Building, UCL
Tel: +44 (0) 7707805571
Current Research
My research focuses on heterogenous ice nucleation. The formation of ice is a ubiquitous phenomenon whose influences range from global to nanoscales, and play a crucial role in science and industry (e.g. cryopreservation, aviation, geophysics, weather & climate science). However, there is a lack of understanding of the nucleation process at the molecular scale. We use classical molecular dynamics simulations combined with enhanced sampling and/or coarse grained models of water to over come the difficulties associated with nucleation studies.
Fabian Thiemann
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Contact
Email: fabian.thiemann.18@ucl.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL
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Research interests
My research focuses on the interaction of water at the interface with boron nitride. This material represents a promising approach and alternative to other materials (e.g. graphene) for membranes used for water purification, harvesting blue energy, crude oil separations, and photocatalysis. Classical molecular dynamics simulations could provide insight into the mechanisms and physics behind the adsorption and flow processes in ultra-confined spaces. However, current force fields for the solid/fluid interaction are not able to capture all effects occurring at the interface. To this end, new potentials are aimed to be developed involving machine learning techniques to obtain the accuracy of ab-initio (DFT) calculations. This project is in collaboration with Erich A. Müller from the Molecular Systems Engineering group at Imperial College.
Tai Bui
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Contact
Email: tai.bui.14@ucl.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL
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Research interests
Tai specializes in molecular simulations for gas and oil applications. He is working with the research team in an oil company to explore key mechanisms and chemistries across upstream technologies. He will also transfer his knowledge in state-of-the-art molecular simulation techniques to the company and play a key role in building a digital lab, which will help reduce the cost of doing expensive lab experiments.
Sam Azadi
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Contact
Email: s.azadi@ucl.ac.uk Office: room 357, Kathleen Lonsdale Building, UCL |
Piero Gasparotto
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Contact
Email: p.gasparotto@ucl.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL Tel: +44 (0) 20 76797909 Ext: 379 09 |
Research interests
My research focuses on the development of new machine-learning frameworks to improve our understanding of complex materials and biomolecules. I’m particularly interested in the use of pattern recognition approaches to identify and clarify local and global patterns in materials, but also in the development of new machine-learning potentials capable of producing very accurate simulations at a fraction of the cost of state-of-the-art ab-intio methods.
Dr. Christopher Penschke
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Contact
Email: c.penschke@ucl.ac.uk Office: room 357, Kathleen Lonsdale Building, UCL Web: ORCID |
My research focuses on the water – titanium dioxide (titania) interface. In particular, I use density functional theory to analyze how sodium and chloride ions affect the interface structure and look at factors that may affect the water – titania interaction, such as lattice strain.
Patrick Rowe
Patrick Rowe
Contact
Email: patrick.rowe.16@ucl.ac.uk
Office: room 348, Kathleen Lonsdale Building, UCL
Tel: +44 (0) 20 76797909
Ext: 379 09
Current Research
My research will focus on the development of highly accurate water potentials at interfaces and surfaces using machine learning approaches. Current research is often hampered by a tradeoff between obtaining an accurate description of a system of interest while simultaneously minimising computational costs. There is no fundamental reason why a molecular dynamics potential could not perfectly reproduce the dynamics and structures obtained with expensive ab-initio methods; machine learning techniques represent a viable method for finding this potential.
Previous Research
University of Warwick – 2015-2016 – 12 Months
Biological light harvesting complexes are fascinating model systems for understanding excited state energy transport. Their high efficiency, coupled with their well defined and varied crystal structures makes them popular among those trying to find a path to the rational design of molecular electronics, photovoltaics and sensors. This project, begun in October 2015 within the group of Prof. Alessandro Troisi investigated the excited state energetic landscape of three biological light-harvesting systems, the Fenna-Matthews-Olsen complex, Light Harvesting II Complex and the Peridinin Chlorophyll Protein. We developed and applied a diabatisation method which would provide a universal description of the quantum and semiclassical effects involved in coupling the excited states of chromophores to produce a total description of the excitonic Hamiltonian of the proteins.
DSM Speciality Resins – 2014-2015 – 12 Months
Consumers and companies increasingly seek to move away from petrochemically sourced chemicals, as these feedstocks run low, we must be prepared to make the jump to bio-renewable chemicals. This one-year synthetic research project investigated the development of novel bio-renewable monomers for water-dispersed composite polyurethanes alongside Prof. Cor Koning (TUE Eindhoven).
