A team of researchers led by professor Dario Rocca at the Universite de Lorraine computed adsorption entalpies in zeolites with high accuracy.
A team of researchers led by professor Dario Rocca at the Universite de Lorraine computed adsorption entalpies in zeolites with high accuracy. Calculations werebased on the random phase approximation (RPA), an accurate but highly expensivequantum mechanical approach. The studies were made feasible by coupling moleculardynamics simulations with machine learning. High-memory nodes were instrumentalto models zeolites with over 500 valence electrons per cell. At the peak, over 400 zeolite configurations were studied simultaneously employing over 12,800 cores.
The Mat3ra platform allowed us to leverage the latest advancements in cloud-based high-performance computing and complete the calculations that otherwise would be impossible at other computational facilities.
