title: Investigation of the Effect of the Tortuous Pore Structure on Water Diffusion through a Polymer Film Using Lattice Boltzmann Simulations.
abstract: Understanding how the pore structure influences the mass transport through a porous material is important in several applications, not the least in the design of polymer film coatings intended to control drug release. In this study, a polymer film made of ethyl cellulose and hydroxypropyl cellulose was investigated. The 3D structure of the films was first experimentally characterized using confocal laser scanning microscopy data and then mathematically reconstructed for the whole film thickness. Lattice Boltzmann simulations were performed to compute the effective diffusion coefficient of water in the film and the results were compared to experimental data. The local porosities and pore sizes were also analyzed to determine how the properties of the internal film structure affect the water effective diffusion coefficient. The results show that the top part of the film has lower porosity, lower pore size, and lower connectivity, which results in a much lower effective diffusion coefficient in this part, largely determining the diffusion rate through the entire film. Furthermore, the local effective diffusion coefficients were not proportional to the local film porosity, indicating that the results cannot be explained by a single tortuosity factor. In summary, the proposed methodology of combining microscopy data, mass transport simulations, and pore space analysis can give valuable insights on how the film structure affects the mass transport through the film.
authors.affiliation: †Department of Mathematical Sciences, Chalmers University of Technology and Gothenburg University, SE-412 96 Göteborg, Sweden.|§SuMo Biomaterials, VINN Excellence Centre, Chalmers University of Technology, SE-41296 Göteborg, Sweden.
authors.forename: Tobias
authors.initials: T
authors.lastname: Gebäck
authors.affiliation: §SuMo Biomaterials, VINN Excellence Centre, Chalmers University of Technology, SE-41296 Göteborg, Sweden.
authors.forename: Mariagrazia
authors.initials: M
authors.lastname: Marucci
authors.forename: Catherine
authors.initials: C
authors.lastname: Boissier
authors.forename: Johan
authors.initials: J
authors.lastname: Arnehed
authors.affiliation: †Department of Mathematical Sciences, Chalmers University of Technology and Gothenburg University, SE-412 96 Göteborg, Sweden.|§SuMo Biomaterials, VINN Excellence Centre, Chalmers University of Technology, SE-41296 Göteborg, Sweden.
authors.forename: Alexei
authors.initials: A
authors.lastname: Heintz
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004058:Diffusion; D007834:Lasers; D018613:Microscopy, Confocal; D015394:Molecular Structure; D010316:Particle Size; D011108:Polymers / Q000737:chemistry*; D016062:Porosity; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D011108:Polymers; D014867:Water