How molecular simulations can help to energetic transition?

D. Pantano
Total Energies,
United States

Keywords: molecular simulations, energy production


Human developement is intrisincly related to energy production. From the second half of XIX century, fossil energies has been the preferred source for heating, transport or electricity production thanks to its high energy density and ease of use. But being a major contributor to CO2 and Greenhouse Gas emissions, its utilisation today is been challenged and an energetic trasition is on its way. Such a transition implies multiple changes. On one side, traditional systems such as lubricants need to be reformulated to make them suitable to the new applications (e-mobility) and the new technical requirements associated with them. On the other side, new materials having higher energy and power density are required if we expect to replace fossil fuel with devices like batteries. At atomistic or mesoscopic level, simulations allow us to gain insight on the nature of these phenomena. In this presentation we will show some of the model developement we have made in such systems.