Computer Simulation of Chemical Technologies involving Confined Liquids

June 18, 2018 to June 19, 2018
Location : University College Dublin, Ireland


  • Jorge Kohanoff (Queen's University Belfast, United Kingdom)
  • Niall English (University College Dublin, Ireland)
  • Mario G. Del Popolo (Universidad Nacional de Cuyo, Argentina)
  • Tristan Youngs (STFC, United Kingdom)




   Science Foundation Ireland


In recent decades, the progress of molecular simulation towards providing qualitative and even quantitative agreement with experimental measurements and relevant industrial processes has been impressive, so much so that simulations are becoming an increasingly reliable prototyping tool. (1) Advances in force-field models, together with improvements in Density Functional Theory and other electronic-structure methods, have led to more accuracy and fidelity, alongside greater and more robust high-performance computing (HPC) infrastructure and code parallelisation. (2) Substantial and exciting progress in the simulation of rare-events, biased and free-energy sampling methods, together with coarse-graining, have allowed particle-based simulation to expand its scope to tackle more challenging problems in space and time, thus approaching experimentally accessible mesoscopic scales. (3) Computer-aided design via high-throughput electronic structure calculations combined with database searches, has matured into a successful approach for the discovery of solid materials with tailored specific properties. This has not been the case of liquid phase materials and processes, for which simulation studies have generally been conducted in specific situations, rather than for whole families.

We are bringing together researchers in the fields of computational and experimental chemical physics, both from academia and industry, to highlight and discuss the most urgent needs and the most promising work directions to accelerate the convergence between materials synthesis, characterization experiments, and computer simulation, in the area of confined liquids and related systems. The following are the core themes of the Workshop:

  1. Porous materials. From solids to liquids and liquid crystals. Design, synthesis, gas sorption, and chemical reactivity.
  2. Neutron scattering. Characterization of bulk and confined liquids.
  3. Soft interfaces and surface forces. From liquid-liquid interfaces to biomimetic membranes. Intrinsic structure and electrification phenomena.
  4. Dye Sensitized Solar Cells. Charge transport in solution and semiconductors.
  5. Simulation methods and techniques. Design of atomistic, coarse-grain and reactive force-fields. Free energy sampling methods. Mesoscale simulations. New paradigms in code development for molecular simulations.
  6. Computational chemical-physics as a prototyping tool, in the lab and in industry. The role of software and consultancy companies.