The Academy of Finland funded COMPEX project (Towards accurate computational experimentation: machine-learning-driven simulation of nanocarbon synthesis) started on September 1st, 2019. This project will focus on developing atomistic simulation tools based on machine learning interatomic potentials to carry out large scale molecular dynamics and long-time-scale dynamics simulations to elucidate the growth mechanisms in carbon nanomaterials and nanostructures.
The Academy of Finland is going to fund us for the next 4 years. One postdoc and one PhD student will work in our group towards improving our understanding of how the growth of carbon nanotubes, nanofibers and other carbon nanostructures is influenced by different catalysts (typically, metal nanoparticles or metal thin films). This project will allow us to improve and optimize state-of-the-art methods for carbon nanostructure growth and even propose completely new routes towards optimal growth rates and nanostructure morphology.
COMPEX will make use of state-of-the-art atomistic simulation techniques based on machine learning and also develop new methodology, including new interatomic potentials.
We will keep you posted on the progress of this project!