Molecular liquids and electrochemistry

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

Jorge Kohanoff
Gareth Tribello
Mario del PĆ³polo