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In our group we focus on using and developing state-of-art simulation techniques to predict materials properties in bulk, solutions and at interfaces.
In our group we focus on using and developing state-of-art simulation techniques to predict materials properties in bulk, solutions and at interfaces.
Adel joins the group in April to work on liquids in nanoconfinement
Congratulations to Lois who passed her PhD VIVA and now joins the group as PDRA
last year ...
Miltiades, Sam, and Jess joined the group in September to work on ML powered multiscale modelling of polymers.
Antoine joins the group visiting from Prof Milan Predota's group @University of South Bohemia
A new paper on flow in nanochannels published in ACS Applied Materials & Interface link
Hannah's image has been chosen as FrontCover for the Faraday Discussion 2024 on dense ionic fluids link
On polymer simulations:
A Framework for a High Throughput Screening Method to Assess Polymer/Plasticizer Miscibility: the case of Hydrocarbons in Polyolefins, Macromolecules, 2024
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model, Journal of Material Chemistry C, 2023
Understanding the balance between additives’ miscibility and plasticisation effect in polymer composites: a computational study, Soft Matter, 2023
On electrolytes:
Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes, Journal of Americal Chemical Society, 2023
Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations, Carbon, 2023
Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer, Journal of Chemical Physics, 2023
On Graphene Oxide:
Decoding the Interplay between Topology and Surface Charge in Graphene Oxide Membranes During Humidity Induced Swelling, ACSNano, 2023
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