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The simulation of molecular liquids, solids and interfaces has been a traditional and fruitful
research line in ASC over the years. This work has resulted in the establishment of collaborations
with prestigious experimental groups within and outside QUB (QUILL, CENTACAT, Milan, Leeds,
Liverpool, Iowa).
The leading motivation for our work in this area is to investigate the properties
of molecular condensed systems across multiple time and length scales. This is achieved by resorting
to a variety of computational methods that are used in a complementary manner. Our research
strategy involves the development of atomistic and coarse grained models of materials that are
normally parameterized in terms of electronic structure calculations based on DFT, tight binding
and quantum chemistry methods. These models are subsequently explored by molecular dynamics or
Monte Carlo simulations and the results are directly contrasted with experimental measurements and
observations.
Much of our recent effort in this area has been devoted to the investigation of room
temperature ionic liquids under a wide range of conditions, but we have also studied the aggregation
of amphiphilic molecules in solution and the formation of 2D crystals on the surface of water. We
have also developed models for self aggregating and reacting fluids, and we have recently
incorporated a new research line on melting and sorption properties of micro porous organic solids.
We envisage a further expansion of our activity to study
- liquid films supported on solids
- Langmuir monolayers on water
- lipid aggregates at electrified interfaces
- electrochemical systems in general
Open problems in electrochemistry range from the theory of non adiabatic electron transfer
processes, to the design of new and more efficient electrodes for electro catalysis, the
optimization of proton conductors for fuel cells or the design of bio-electrochemical sensors based
on solid supported membranes. Albeit very complex, these systems constitute a vast field open to
the development of new models and simulation methods, and might provide ample motivation for
collaborations within the ASC or with external partners.
Staff involved
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