Modelling Across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 2-Multiscale Approach.

The majority of materials used for membrane-based separation of gas mixtures are non-renewable and non-biodegradable, and the assessment of alternative bio-based polymers requires expensive and time-consuming experimental campaigns. This effort can be reduced by adopting suitable modelling approaches. In this series of works, we propose various modelling approaches to assess the CO/CH separation performance of eight different copolymers of 3-hydroxybutyrate and 3-hydroxyvalerate (PHBV) using a limited amount of experimental data for model calibration.

Fully Biobased Polyhydroxyalkanoate/Tannin Films as Multifunctional Materials for Smart Food Packaging Applications.

Fully biobased and biodegradable materials have attracted a growing interest in the food packaging sector as they can help to reduce the negative impact of fossil-based plastics on the environment. Moreover, the addition of functionalities to these materials by introducing active molecules has become an essential requirement to create modern packaging able to extend food's shelf-life while informing the consumer about food quality and freshness. In this study, we present an innovative bioplastic formulation for food packaging based on poly(hydroxybutyrate--valerate) (PHBV) and tannins as multifunctional additives.

Modelling across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 1-Atomistic Approach.

In this work, we assessed the CO and CH sorption and transport in copolymers of 3-hydroxybutyrate and 3-hydroxyvalerate (PHBV), which showed good CO capture potential in our previous papers, thanks to their good solubility-selectivity, and are potential biodegradable alternatives to standard membrane-separation materials. Experimental tests were carried out on a commercial material containing 8% of 3-hydroxyvalerate (HV), while molecular modelling was used to screen the performance of the copolymers across the entire composition range by simulating structures with 0%, 8%, 60%, and 100% HV, with the aim to provide a guide for the selection of the membrane material. The polymers were simulated using molecular dynamics (MD) models and validated against experimental density, solubility parameters, and X-ray diffraction.

Mixed Matrix Membranes Based on Torlon and ZIF-8 for High-Temperature, Size-Selective Gas Separations.

Torlon is a thermally and plasticization-resistant polyamide imide characterized by low gas permeability at room temperature. In this work, we aimed at improving the polymer performance in the thermally-enhanced He/CO and H/CO separations, by compounding Torlon with a highly permeable filler, ZIF-8, to fabricate Mixed Matrix Membranes (MMMs). The effect of filler loading, gas size, and temperature on the MMMs permeability, diffusivity, and selectivity was investigated.

An Analysis of the Effect of ZIF-8 Addition on the Separation Properties of Polysulfone at Various Temperatures.

The transport of H, He, CO, O, CH, and N at three temperatures up to 65 °C was measured in dense, thick composite films formed by amorphous Polysulfone (PSf) and particles of the size-selective zeolitic imidazolate framework 8 (ZIF-8) at loadings up to 16 wt%. The morphological and structural properties of the membranes were analyzed via SEM and density measurement. The addition of ZIF-8 to PSf enhances the H and He permeabilities up to 480% with respect to the pure polymer, while the ideal H/CO and He/CO selectivities of MMMs reach values up to 30-40% higher than those of pure PSf.