Characterization and Modeling of high-performance polymers for gas barrier applications
Funded by the DPI (2024-2027) and in collaboration with the University of Bologna, this project aims at the development of an integrated simulation chain for the design of complex materials, with focus on sorption and transport properties of polymers to be used as barrier materials or in the management of high-pressure gases like hydrogen, CO2 and others.
The methods include a detailed atomistic simulation of the single phases, a coarser simulation of the interface, and subsequent bridging with macroscopic methods that require a lower computational power and number of parameters.
A continuous validation of the modelling results with existing or newly obtained experimental data will corroborate the model developed, and expand the knowledge in the field.
People Involved:
Companies involved
RELATED PAPERS
- (Open Access) L. Merlonghi, M. Giacinti Baschetti, M.G. De Angelis, Modelling Gas Transport in Multiphasic Materials: Application to Semicrystalline Membranes, Membranes, 2025, 15(3), 76
- (Open Access) L. Merlonghi, O. Atiq., R. Rea, E. Mangano, A. Stroeks, M. Giacinti Baschetti, M.G. De Angelis, An experimental study of hydrogen sorption and permeation in high-performance polyamides, International Journal of Hydrogen Energy 88 (2024) 1463–1473.
- (Open Access) O Atiq, E Ricci, M Giacinti Baschetti, MG De Angelis, Molecular Simulations of Hydrogen Sorption in Semicrystalline High-Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains, J. Phys. Chem. B 2024, 128, 2799−2810
- (Open Access) O Atiq, E Ricci, M Giacinti Baschetti, MG De Angelis, Multi-scale modeling of gas solubility in semi-crystalline polymers: Bridging Molecular Dynamics with Lattice Fluid Theory, Fluid Phase Eq, 2023
- (Open Access) Atiq, O., Ricci, E., Baschetti, M.G., De Angelis, M.G., Modelling solubility in semi-crystalline polymers: a critical comparative review, Fluid Phase Eq 2022, 556, 113412
- M Minelli, MG De Angelis, An equation of state (EoS) based model for the fluid solubility in semicrystalline polymers, Fluid Phase Eq. 2014, 367,173-81
