Carbon Based Materials for Energy and Environmental Applications, a Computational Study

Project´s leader: Babak Minofar (minofar@nh.cas.cz)

Project´s aim:

To investigate the potential of carbon based materials for energy and environmental application and future design and development of such materials.

Short annotation:

In this work we will use computational approaches such as classical molecular dynamics (MD) simulation to understand the interaction of different carbon based materials such graphene, graphene oxide and biochar for removal of green house gas and micro-pollutants such as pharmaceuticals. We will investigate the effect of different parameters such as the concentration of adsorbent and adsorbate molecules and pH on adsorption and reveal the effect of strong and weak interaction in adsorption process.