Gebäck Tobias, Marucci Mariagrazia, Boissier Catherine, Arnehed Johan, Heintz Alexei
†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.
J Phys Chem B. 2015 Apr 23;119(16):5220-7. doi: 10.1021/acs.jpcb.5b01953. Epub 2015 Apr 9.
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.
了解孔隙结构如何影响通过多孔材料的质量传输在多个应用中都很重要,尤其是在旨在控制药物释放的聚合物薄膜涂层设计中。在本研究中,对由乙基纤维素和羟丙基纤维素制成的聚合物薄膜进行了研究。首先使用共聚焦激光扫描显微镜数据对薄膜的三维结构进行实验表征,然后对整个薄膜厚度进行数学重建。进行格子玻尔兹曼模拟以计算水在薄膜中的有效扩散系数,并将结果与实验数据进行比较。还分析了局部孔隙率和孔径,以确定薄膜内部结构的性质如何影响水的有效扩散系数。结果表明,薄膜顶部的孔隙率较低、孔径较小且连通性较低,这导致该部分的有效扩散系数低得多,在很大程度上决定了通过整个薄膜的扩散速率。此外,局部有效扩散系数与局部薄膜孔隙率不成正比,这表明结果不能用单一的曲折因子来解释。总之,所提出的结合显微镜数据、质量传输模拟和孔隙空间分析的方法可以为薄膜结构如何影响通过薄膜的质量传输提供有价值的见解。