Rosaldo Picozzi

Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case

First-principles molecular dynamics (FPMD) simulations in the framework of Density Functional Theory (DFT) are carried out for the prediction of the infrared spectrum of the fluorinated molecule ClCF2CF(CF3)OCF2CH3 in liquid and gas phase. This molecule is characterized by a flexible structure, allowing the co-existence of several stable conformers, that differ by values of the torsional angles. FPMD computed spectra are compared to the experimental ones, and to Boltzmann weighted IR spectra based on gas phase calculations.

Soluble Phosphorus-Based Compounds as Anti-Wear Additives for Perfluoropolyethers Lubricants

New soluble additives were synthesized to act as anti-wear for perfluoropolyether oils. The tribological properties of the formulations of these phosphorus-containing compounds in different base oils have been evaluated by a Falex four ball test machine and by an Optimol SRV oscillating friction and wear tester. The results obtained, object of the present work, clearly show that these additives are able to significantly reduce the wear of PFPE oils (up to 50% reduction).Copyright