Interdisciplinary Platforms THEORY AND SIMULATION

The aim of the Theory and Simulation work package is to develop a portfolio of computerised modelling tools and algorithms to better understand and simulate the behaviour of matter at the nanoscale, and otherwise provide theoretical support to the ICN2 community across all three core research areas .

The ICN2 has theoretically determined the impact of substrate on spin lifetime in graphene. We have discovered a new relaxation mechanism driven by strong spin-pseudospin coupling, paving the way for future research in spin manipulation. We then showed that the chemical functionalisation of graphene with certain types of ad-atoms like fluorine provides a good means of monitoring spin transport.

The ICN2 has developed a multiscale approach to performing computational simulations of DNA sequencing in nanopore devices. In these devices, a strand of DNA passes through a tiny pore on a 2D membrane and is “read” by measuring the electric conductance signals induced by each individual base or base pair. Based on a combination of classical molecular dynamics and quantum mechanical calculations, our method explicitly includes the complexity of the system and allows computation of these readings from first principles, thereby enabling us to predict the signal induced by each base pair, and the efficiency and sensitivity of the device .