A review on predictive tortuosity models for composite films in gas barrier applications

Idris, Ahmad Kamal; Muntean, Adrian; Mesic, Beko

doi:10.1007/s11998-021-00579-6

Cited by 30 publications

(14 citation statements)

References 78 publications

(126 reference statements)

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“…e.g. Patasius et al (2005), Grisan et al (2003) and Idris et al (2022) where simple expressions can deliver an approximate tortuosity scalar. As we treat in this framework a 2D case, such arguments can in principle deliver here as well a corresponding tortuosity scalar.…”

Section: Setting Of the Model Equationsmentioning

confidence: 99%

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Multiscale simulation of colloids ingressing porous layers with evolving internal structure

2022

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We report on a reaction-diffusion model posed on multiple spatial scales that accounts for diffusion, aggregation, fragmentation, and deposition of populations of colloidal particles. The model is able to account for the heterogeneity of the internal porous structure of the layer. For simplicity, we represent the microstructures as discs with prescribed initial random distribution of radii. As microstructures grow due to the deposition of populations of colloidal particles, local clogging becomes possible, that is neighbouring disks may touch each other. We investigate how distributions of evolving microstructures influence the transport and storage properties of porous layers. As working tool, we propose a FD-FEM discretization of the multiscale model. We illustrate numerically local clogging effects on the dispersion tensor and quantify herewith the layer’s performance with respect to both the efficiency of the transport and the storage capacity. The presented model and numerical approach can be extended in a rather straightforward way to handle slightly more complex geometrical settings like thin porous structures with multi-layers in 2D, or single layers in 3D.

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Section: Setting Of the Model Equationsmentioning

confidence: 99%

“…Such tortuosity scalar is not supposed to comply with (17). It is rather seen as a ratio of two (gas) permeabilities (or of equivalent formulations); see e.g Idris et al (2022)…”

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confidence: 99%

Multiscale simulation of colloids ingressing porous layers with evolving internal structure

2022

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“…This tortuous path significantly increases the diffusion path length, resulting in a reduced corrosion rate. 8 Some of the most used polymer coatings are epoxy resins, 1,9 polyacrylates, 1 polyurethanes, 1,10 and fluoropolymers. 11,12 Fluoropolymers are high-performance materials with outstanding mechanical strength and remarkable thermal stability.…”

Section: Introductionmentioning

confidence: 99%

Distinct Mechanism of Anti-Corrosion and Swelling-Adhesion Modeling of Low-Dimensional Nylon-Fluoropolymer Composite Coatings

Patiño Jaimes,

Caldona,

Kim

et al. 2024

ACS Appl. Polym. Mater.

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Compared to other polymers, composite coatings with fluoropolymers as the matrix have attracted considerable interest due to their mechanical performance, chemical stability, and low surface energy. Herein, we present an anticorrosion mechanism of fluoropolymer composite coatings achieved by dispersing varying amounts of polyamide 12 (PA-12) particles over a poly(vinylidene fluoride-cohexafluoropropylene) (PVDF-HFP) matrix. The choice of PVDF-HFP as a coating matrix was driven by its superior processability and mechanical properties over Teflon, while PA-12 afforded swelling capacity, preventing electrolyte permeation, and inhibiting matrix stress crack propagation. The corrosion resistance of the coatings was assessed mainly by potentiodynamic polarization and impedance measurements while being immersed in a NaCl solution. Our electrochemical measurement findings showed that 0.75% w/w PA-12 in the PVDF-HFP matrix significantly enhanced corrosion protection even after 21 days of immersion. Microscopy, dielectric spectroscopy, surface analysis, and mechanical testing (American Society for Testing and Materials standards) corroborated the results. PVDF-HFP coatings containing a minimum percolation threshold of 0.75 wt % PA-12 with 1 mil thickness on mild steel exhibited a remarkable increase in resistance and film adhesion, and a notable corrosion rate decrease. Finite element analysis simulation with a bilinear traction-separation law confirmed the swelling mechanism and adhesion behavior. This study highlights the potential of nylon particle dispersion in PVDF-HFP matrices as a practical approach to developing advanced anticorrosion coatings with promising practical applications in various industries.

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“…The permeability of gases across dense materials can be evaluated via the solution-diffusion model as the product of the sorption and diffusion coefficients, which are both strongly affected by the presence of the crystallites. − The experimental evidence suggests that the solubility coefficient is primarily reduced because the crystals do not sorb. In addition, the confined amorphous matrix exhibits a lower sorption capacity compared to that in its corresponding unconfined state, and that is usually ascribed to the perturbation induced by the crystallites.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulations of Hydrogen Sorption in Semicrystalline High-Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains

Atiq,

Ricci,

Baschetti

et al. 2024

J. Phys. Chem. B

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The modeling of the barrier properties of semicrystalline polymers has gained interest following the possible application of such materials as protective liners for the safe supply of pressurized hydrogen. The mass transport in such systems is intimately related to the complex intercalation between the crystal and amorphous phases, which was approached in this work through an all-atom representation of high-density polyethylene structures with a tailored fraction of amorphous−crystalline connections (tiechains). Simulations of the polymer pressure−volume−temperature data and hydrogen sorption were performed by means of molecular dynamics and the Widom test particle insertion method. The discretization of the simulation domains of the semicrystalline structures allowed us to obtain profiles of density, degree of order, and gas solubility. The results indicated that the gas sorption in the crystalline regions is negligible and that the confinement of the amorphous phase between crystals induces a significant increase in density and a drop in the sorption capacity, even in the absence of tie-chains. Adding ties between the crystal and the amorphous phase results in further densification, an increase of the lamella tilt angle, and a decrease in the degree of crystallinity and hydrogen sorption coefficient, in agreement with several literature references.

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A review on predictive tortuosity models for composite films in gas barrier applications

Cited by 30 publications

References 78 publications

Multiscale simulation of colloids ingressing porous layers with evolving internal structure

Multiscale simulation of colloids ingressing porous layers with evolving internal structure

Distinct Mechanism of Anti-Corrosion and Swelling-Adhesion Modeling of Low-Dimensional Nylon-Fluoropolymer Composite Coatings

Molecular Simulations of Hydrogen Sorption in Semicrystalline High-Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains

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