Computational material design

We are experts in first principles calculations based on Density Functional Theory, molecular dynamics (ab initio and classical) and kinetic Monte Carlo. Recently, we have set up a vigorous program aiming at extending the length and time scales of our simulations by linking quantum mechanics to molecular mechanics (within a QM/MM approach), Green’s function MD (in collaboration with Toyota Central R&D Labs) and continuum fluid dynamics (in collaboration with Imperial College). We have recently developed and applied workflows for high throughput screening of solid interfaces.

The wide range of computational methods handled by our group, allows us to model several materials and processes at different length and time scales. For example, we calculate the structural, electronic, and vibrational properties of solids and molecules, simulate materials growth, predict energy barriers and reaction paths, observe chemical reactions at surfaces and interfaces, and screen the adhesion and friction of hundreds of solid interfaces.

Recent developments

Computational tribology

Friction and wear are common phenomena that impact all the applications where moving components are in contact, from micro-electromechanical systems to wind turbines, and result in massive economic and environmental costs. By advancing tribological materials impressive energy savings, and consequent reduction of CO2 emissions, can be obtained. However, optimizing lubricant materials is extremely challenging because their performances are ruled by molecular-level processes that occur at the buried interface, extremely difficult to monitor by experiments. Simulations can play a key role here, in particular those based on quantum mechanics, which is essential to accurately describe reactions in conditions of enhanced reactivity as those imposed by the mechanical stresses applied. Our group adopted a pioneering approach by applying ab initio MD for the first time to study tribochemistry. Since then we have established several collaborations with industries and experimental groups to discover improved materials to reduce friction by combining in silico and real experiments.

Systems studied