Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review

Ricci, Eleonora; Minelli, Matteo; Angelis, Maria Grazia De

doi:10.3390/membranes12090857

Cited by 24 publications

(20 citation statements)

References 402 publications

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“…When a specific force field is used to describe polymer behaviour, it is essential to confirm its capability to correctly reproduce volumetric and energetic parameters before predictions of the sorption and transport properties of different gases can be undertaken [ 20 , 21 , 22 , 23 ]. Figure 3 shows the snapshots of the equilibrated structures for two homopolymers as an example.…”

Section: Resultsmentioning

confidence: 99%

“…The last 5 ns of the trajectories on 4 copolymers, namely PHBV0, PHBV8, PHBV60, and PHBV100 systems, were used to perform the Widom test particle insertions [ 48 ] in order to calculate the excess chemical potential of CO 2 and CH 4 at infinite dilution, as described elsewhere [ 23 , 49 ], and from that the solubility. Although several methods exist to simulate the solubility in polymers, for which we address the reader to competent and extended reviews [ 20 , 50 ], the Widom insertion method is deemed optimal for the low-concentration sorption of small molecules, as is the case inspected here.…”

Section: Methodsmentioning

confidence: 99%

“…In this work, we focus on transport properties, specifically gas solubility, diffusivity, and permeability, for which different modelling techniques have been proposed in the literature and are readily-available to use [ 20 ]. In particular, molecular dynamics (MD) simulations have been proven efficient in predicting a range of polymer properties [ 21 , 22 , 23 ].…”

Section: Introductionmentioning

confidence: 99%

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

2023

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In this work, we assessed the CO2 and CH4 sorption and transport in copolymers of 3-hydroxybutyrate and 3-hydroxyvalerate (PHBV), which showed good CO2 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. The CO2/CH4 solubility–selectivity predicted by the Widom insertion method is in good agreement with experimental data, while the diffusivity–selectivity obtained via mean square displacement is somewhat overestimated. Overall, simulations indicate promising behaviour for the homopolymer containing 100% of HV. In part 2 of this series of papers, we will investigate the same biomaterials using a macroscopic model for polymers and compare the accuracy and performance of the two approaches.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2023

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“…The characteristics that these polymers must fulfil to have a good performance are, above all, a high permeate flux and a high selectivity. In addition, they must also have high mechanical strength, high temperature resistance, chemical stability, and easy processability [ 18 , 19 , 20 , 21 , 22 , 23 ].…”

Section: Introductionmentioning

confidence: 99%

Thin-Film Composite Matrimid-Based Hollow Fiber Membranes for Oxygen/Nitrogen Separation by Gas Permeation

et al. 2023

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In recent years, the need to reduce energy consumption worldwide to move towards sustainable development has led many of the conventional technologies used in the industry to evolve or to be replaced by new alternatives. Oxygen is a compound with diverse industrial and medical applications. For this reason, obtaining it from air is one of the most interesting separations, traditionally performed by cryogenic distillation and pressure swing adsorption, two techniques which are very energetically expensive. In this sense, the implementation of membranes in a hollow fiber configuration is presented as a much more efficient alternative to carry out this separation. The aim of this work is to develop cost-effective multilayer hollow fiber composite membranes made of Matrimid and polydimethylsiloxane (PDMS) for the separation of oxygen and nitrogen from air. PDMS is used as a cover layer but can also enhance the performance of the membrane. In order to compare these two materials, three different configurations are studied. First, integral asymmetric Matrimid hollow fiber membranes were produced using the spinning method. Secondly, by using dip-coating method, a PDMS dense selective layer was deposited on a self-made polyvinylidene fluoride (PVDF) hollow fiber support. Finally, the performance of a dual-layer hollow fiber membrane of Matrimid and PDMS was studied. Membrane morphology was characterized by SEM and separation performance of the membranes was evaluated by mixed-gas permeation experiments. The novelty presented in this work is the manufacture of hollow fiber membranes and the way Matrimid is treated. This makes it possible to develop much thinner dense layers than in the case of flat-sheet membranes, which leads to higher permeance values. This is a key factor when implementing this technology on an industrial scale. Membranes prepared in this work were compared to the current state of the art, reporting quite good performance for the dual-layer membrane, reaching O2 permeance of 30.8 GPU and O2/N2 selectivity of 4.7, with a thickness of about 5–10 μm (counting both selective layers). In addition, the effect of operating temperature on the membrane permeances has been studied experimentally; we analyze its influence on the selectivity of the separation process.

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“…Most available models are parametric and differ in the approximations used in their derivation, scope of applicability, and predictive capabilities. A comprehensive review of the parametric models can be found elswhere 12 . The advantages of models of this type are the ease of implementation, a small number of clearly interpreted parameters, and the possibility to use tabulated parameters due to a large amount of accumulated literature data.…”

Section: Introductionmentioning

confidence: 99%

Predicting the Solubility of Gases, Vapors, and Supercritical Fluids in Amorphous Polymers from Electron Density using Convolutional Neural Networks

Gromov

2023

Preprint

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A convolutional neural network with Siamese architecture is proposed to predict the pressure and temperature-dependent sorption of gases, vapors, and supercritical fluids in amorphous polymers based solely on spatial electron density distribution. Quantum chemical data as 3D tensors (3D images) is derived from DFT calculations. A dataset of almost 15000 experimentally measured uptakes (0.01-50 wt%) of 79 gases in 102 different polymers under pressures from 1*10-3 – 7*102 bar range and temperatures from 233-508 K range is collected from over 250 literature sources. The dataset includes measurements on almost 500 solvent-polymer systems spanning from typical low-pressure sorption in membrane glassy polymers to high-pressure solubility of supercritical fluids in molten polymers. Irreducible mean absolute percentage error (MAPE) is approximately estimated to be ~20%. The sources of inherent data variability are briefly discussed. In 100 epochs, the model achieved 31% MAPE on a test set of 1600 experimental measurements concerning 22 polymers previously unseen by the model.

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Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review

Cited by 24 publications

References 402 publications

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

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

Thin-Film Composite Matrimid-Based Hollow Fiber Membranes for Oxygen/Nitrogen Separation by Gas Permeation

Predicting the Solubility of Gases, Vapors, and Supercritical Fluids in Amorphous Polymers from Electron Density using Convolutional Neural Networks

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