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

October, 2016

ASC welcomes Javier Troncoso who will be working with Jorge, Myrta and Tchavdar on thermoelectrics.

13 October, 2016

Congratulations to graduate student Peter Rice on his recent work just published in ACS Nano. This work could lead to much cheaper and energy efficient materials for LEDs, for applications such as smart phone displays.

3 October, 2016

Congratulations to Dr. Carles Triguero for his latest published work, "Origin of scale-free intermittency in structural first-order phase transitions". Read it in Physical Review B, here.

September, 2016

ASC just made the cover of Nanoscale with a novel theory for excited state dynamics on photo-voltaic devices. This work was in collaboration with Harvard University, Stanford University and Queen’s University Belfast, led by Elton Santos.

August, 2016

Elton Santos has been awarded an US-Ireland grant funded by the Department of Education and Learning (DELNI), in collaboration with Prof. Valeria Nicolosi (Trinity College Dublin, Ireland) and Manish Chhowalla (Rutgers University, USA). The project will focus on the study of a new class of two-dimensional materials for data storage and spin-reading properties for the next generation of hard-drives and magnetic devices. There will be a PhD studentship and a postdoc research fellowship available. See Opportunities for the ASC positions.

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