Commercial Software licenses available in our group:

• MAPS^® by Scienomics: a multiscale materials simulation platform for product design and development. 
• Materials Studio^® by Biovia: An Integrated, Multi-scale Modeling Environment

Internally Developed codes:

• NET-GP package: allows to predict the solubility, permeability and selectivity of fluids in polymers, e.g., for membrane applications
• Widom solubility method: molecular code for simulation of solubility in polymers and por

Applications incl:

• Solubility in amorhpous, semicrystalline and composite polymers (pure and mixed fluids)
• Diffusivity in polymers
• Permeability in polymers
• LL equilibria
• Molecular screening of materials for specific separations

Various scales are covered:

• Macroscopic (equations of state)
• Atomistic (Molecular dynamics and MonteCarlo)
• Multiscale (Bridging MD and macroscopic)
• Hybrid macroscopic/Machine Learning

Related publications

• (Open Access) T. Fabiani, E. Ricci, C. Boi, S. Dimartino, M. G. De Angelis, In silico screening of nanoporous materials for urea removal in hemodialysis application, Phys. Chem. Chem. Phys., 2023, 25, 24069.

• (Bronze Open Access) Yuan, T., De Angelis, M.G., Sarkisov, L. Simple lattice model explains equilibrium separation phenomena in glassy polymers, Journal of Chemical Physics, 2023, 159(5), 054705.

• (Open Access) Papchenko, K., Ricci, E., De Angelis, M.G. Modelling across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 1—Atomistic Approach Polymers, 2023, 15(7), 1805.

• (Open access) Atiq, O., Ricci, E., Baschetti, M.G., De Angelis, Multi-scale modeling of gas solubility in semi-crystalline polymers: Bridging Molecular Dynamics with Lattice Fluid Theory, Fluid Phase Equilibria, 2023 https://doi.org/10.1016/j.fluid.2023.113798.

• (Open access) Ricci, E., Minelli, M., De Angelis, M.G. Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review Membranes, 2022, 12(9), 857

• (Open access) Atiq, O., Ricci, E., Baschetti, M.G., De Angelis, Modelling solubility in semi-crystalline polymers: a critical comparative review,  M.G., Fluid Phase Equilibria, 2022, 556, 113412

• Ricci, E., De Angelis, M.G., Minelli, M. A comprehensive theoretical framework for the sub and supercritical sorption and transport of CO₂ in polymers, Chemical Engineering Journal, 2022, 435, 135013