The project MUMPOL, funded by the DPI under the High Performance Polymers area, will develop an integrated simulation chain for the design of complex materials (i.e., semi crystalline or nanocomposites) with special sorption and transport properties to be used as barrier materials or in the management of high pressure gases like hydrogen. The methods include a detailed atomistic simulation of the single phases, a coarser simulation of the interface (e.g. between amorphous and crystalline phase), and a final validation/integration with tailored experimental determination of the sorption and transport parameters. Bridging with macroscopic methods that require a lower computational power and number of parameters will be constantly pursued.  

Related publications

• (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, https://doi.org/10.1016/j.fluid.2023.113798

• (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, https://doi.org/10.1016/j.fluid.2022.113412 

• 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, https://doi.org/10.1016/j.fluid.2014.01.02