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Atomistic Simulation Centre (ASC)

Modelling Matter at the Atomic Scale

School of Mathematics and Physics, Queen's University Belfast

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Mario G. Del Pópolo

Lecturer in Applied Mathematics and Theoretical Physics

Tel: +44 (0) 28 9097 5327

Room A7B
Atomistic Simulation Centre
School of Mathematics and Physics
Queen's University Belfast
University Road
Belfast, BT7-1NN
Northern Ireland, UK

Research Interests

Our research activity involves the use of computer simulations and statistical mechanics to investigate systems and processes of interest in condensed mater physics. The leading motivation for our work is to develop atomistic and coarse-grained models of materials, as well as novel numerical algorithms, to simulate fluids, solids and interfaces across different time- and length-scales.

Current and Recent Projects

  • Ionic fluids: Structure, transport and relaxation, surfaces and interfaces, clusters and confined systems, wetting and thin-films, ionic-dipolar transition, proton transport in ionic liquids
  • Soft interfaces: Langmuir layers and bio-membranes
  • Statistical mechanics and simulation of self-aggregation
  • Melting and crystallization of micro-porous solids

Research Sample: Ionic to dipolar transition

We have investigated by simulations and experiments the formation of a dipolar phase, formed by stable and long-lived ion pars, in mixtures of ionic liquids with a solvent of low dielectric constant. Our study demonstrates that room temperature ionic liquids offer great opportunities to explore the phase behavior of Coulomb fluids at near ambient conditions
See: J. Am. Chem. Soc. 130, 7032-7041, 2008

Future and previous events


Undergraduate Research Opportunities

If you want to have a glimpse into the world of scientific research and would like to spend between two months and a full semester working in the Atomistic Simulation Centre, you might consider applying for one of the following projects