Welcome to the Atomistic Simulation Centre - ASC

Atomistic simulation is the theoretical and computational modelling of what happens at the atomic scale in solids, liquids, molecules and plasmas. Often this means solving numerically the classical or quantum-mechanical microscopic equations for the motion of interacting atoms, or even deeper - electrons and nuclei. Atomistic simulation is used:

  • to interpret existing experimental data and predict new phenomena.
  • to reach computationally where pen-and-paper theory alone cannot.
  • to provide a way forward where experiments are not yet possible, e.g. under extreme conditions, or at atomistic size- and time-scales where one cannot yet look directly.

In the ASC we are especially interested in the real-time dynamics of classical and quantum systems. We develop new methods, write computer packages and apply these modelling techniques in the following flagship areas:

  • Electronic transport in nanostructures
  • Irradiation of materials and biological systems
  • Ultra-fast laser-matter interactions

We also develop integrated approaches that exploit theoretical understanding to rationally design processes and functional materials, which have the potential to generate disruptive technologies. Some areas of interest drawn from various disciplines are:

  • CHEMISTRY Ionic liquids, Crystallization, Heat storage, Mechanochemistry, Bubble technologies.
  • BIOLOGY Pharmaceutical drugs, Biomolecular dynamics, Radiotherapies.
  • NANOSCIENCE Nanoelectronic, nanophotonic and nanoplasmonic devices.
  • PHYSICS Materials for the nuclear industry, Photovoltaics, Ferroelectrics.

Between 2015 and 2018 the ASC will for part of a collaboration with groups from three other institutions (University College Dublin, Science and Technology Facilities Council and Universidad Nacional de CUYO). This will involve a number of secondments of staff and students between these institutions to share expertise. The funding comes from a HORIZON 2020 grant from the European Commission.

Together with colleagues from other Research Centres at Queen's, we have constituted the Computation and Simulation Network: CoSiNe

28 January, 2016

Valerio Rizzi, Tchavdar Todorov and Jorge Kohanoff have published a new microscopic method for coupled real-time quantum electron-phonon dynamics, in their article, "Electron-phonon thermalization in a scalable method for real-time quantum dynamics".

Read it in Physical Review B here

19 November, 2015

Work carried out by former members Mario del Pópolo and Gavin Melaugh during their time at the ASC has been published in the journal Nature. The entire ASC family congratulate them on there achievement and hard work. More information here.

16 November, 2015

Brian Cunningham, Tchavdar Todorov and Daniel Dundas have had their latest paper, "Nonconservative current-driven dynamics: beyond the nanoscale", published in the last week.

It's available in Beilstein Journal of Nanotechnology, here.

10 November, 2015

Jorge Kohanoff and collaborators from Massachusetts Institute of Technology, Aix-Marseille University, Lawrence Livermore National Laboratory, and Los Alamos National Laboratory have recently published an article titled, "Cement As a Waste Form for Nuclear Fission Products: The Case of 90Sr and Its Daughters"

Using ab initio calculations, the study investigated the long-term stability of radioactive strontium when encapsulated in cement, a common disposal route in nuclear decommissioning. The use of computational methods in this study allow for the chemical stability of each daughter product in the 90Sr decay chain to be evaluated.

You can read the article here.

Read MIT's announcement of this work here.

4 November, 2015

ENACT meets in Mendoza, Argentina. Michael Ferguson (QUB), Stephen Osborne (QUB) and Aaron Byrne (UCD) are visiting the UNCUYO team, led by Mario del Popolo and Eduardo Bringa, until the end of the year. Jorge Kohanoff also visited during October 2015, and Niall English (UCD leader) visits at the beginning of November.

More information is available at the UNCUYO website: ENACT meets in Mendoza [Spanish Language]

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