Modeling and Design Materials for Energy and Tribology

Materials modeling is emerging as a research field with unique capabilities that enables us to understand material behavior and design advanced materials. It represents both a challenge and an opportunity to solve fundamental scientific questions with major technological impact.

Our group develops and applies computational methods to:
 i) simulate material behavior under realistic and extreme conditions;
 ii) design materials with tailored properties.

Some phenomena—such as chemical-physical processes inside reactors or at buried sliding interfaces—are inaccessible to experiments. We use ab initio molecular dynamics and machine-learning-based potentials to describe these processes with high accuracy, providing unique insight into atomistic mechanisms driven by temperature, pressure, and mechanical stress.

Automated calculations help populate databases to identify general principles for material design. We have developed a high-throughput code for computing solid interface properties, relevant for applications ranging from tribology to optoelectronics.

In tribology—a multidisciplinary field involving physics, chemistry, and engineering—we investigate interface phenomena such as adhesion, friction, and wear (ERC project SLIDE).

We also work on materials for hydrogen production (Horizon Europe STORMING) and on reducing CO₂ emissions in lime production (PATHFINDERCHALLENGES MOJITO project).

Collaborations

Karlsruhe Institute of Technology (DE), Ecole Polytchnique Fédérale de Lausanne (CH), Institut de Chimie et des Materiaux Paris-Est (FR), Dutch Institute for Fundamental Energy Research (NL), Eotvos University, Budapest (HR), Delft University of Technology (NL), Vinča Institute of Nuclear Sciences, Belgrade (SR), Technion – Israel Institute of technology, Haifa (IL), Consiglio Nazionale delle Ricerche, ENEA, University of Trento, University of Ferrara, University of Torino