Dept. of Biological Systems Engineering, Washington State Univ, PO Box 646120, Pullman, WA 99164-6120, USA.
J Food Sci. 2012 Jul;77(7):N29-38. doi: 10.1111/j.1750-3841.2012.02768.x.
Polymer-layered silicate nanocomposites have been shown to improve the gas barrier properties of food packaging polymers. This study developed a computer simulation model using the commercial software, COMSOL Multiphysics to analyze changes in oxygen barrier properties in terms of relative diffusivity, as influenced by configuration and structural parameters that include volume fraction (φ), aspect ratio (α), intercalation width (W), and orientation angle (θ) of nanoparticles. The simulation was performed at different φ (1%, 3%, 5%, and 7%), α (50, 100, 500, and 1000), and W (1, 3, 5, and 7 nm). The θ value was varied from 0° to 85°. Results show that diffusivity decreases with increasing volume fraction, but beyond φ = 5% and α = 500, diffusivity remained almost constant at W values of 1 and 3 nm. Higher relative diffusivity coincided with increasing W and decreasing α value for the same volume fraction of nanoparticles. Diffusivity increased as the rotational angle increased, gradually diminishing the influence of nanoparticles. Diffusivity increased drastically as θ changed from 15° to 30° (relative increment in relative diffusivity was almost 3.5 times). Nanoparticles with exfoliation configuration exhibited better oxygen barrier properties compared to intercalation. The finite element model developed in this study provides insight into oxygen barrier properties for nanocomposite with a wide range of structural parameters. This model can be used to design and manufacture an ideal nanocomposite-based food packaging film with improved gas barrier properties for industrial applications.
The model will assist in designing nanocomposite polymeric structures of desired gas barrier properties for food packaging applications. In addition, this study will be helpful in formulating a combination of nanoparticle structural parameters for designing nanocomposite membranes with selective permeability for the industrial applications including membrane separation techniques.
聚合物层状硅酸盐纳米复合材料已被证明可以改善食品包装聚合物的气体阻隔性能。本研究使用商业软件 COMSOL Multiphysics 开发了一种计算机模拟模型，以分析相对扩散率方面的氧气阻隔性能变化，其影响因素包括配置和结构参数，包括纳米粒子的体积分数（φ）、纵横比（α）、插层宽度（W）和取向角（θ）。模拟在不同的φ（1%、3%、5%和 7%）、α（50、100、500 和 1000）和 W（1、3、5 和 7nm）下进行。θ 值从 0°变化到 85°。结果表明，扩散率随体积分数的增加而降低，但在φ=5%和α=500 之后，在 W 值为 1nm 和 3nm 时，扩散率几乎保持不变。对于相同的纳米粒子体积分数，较高的相对扩散率与较高的 W 和较低的α值相对应。随着旋转角度的增加，扩散率增加，纳米粒子的影响逐渐减小。当θ从 15°变为 30°时，扩散率急剧增加（相对扩散率的相对增量几乎为 3.5 倍）。与插层相比，剥离结构的纳米粒子表现出更好的氧气阻隔性能。本研究中开发的有限元模型为具有广泛结构参数的纳米复合材料的氧气阻隔性能提供了深入的了解。该模型可用于设计和制造具有改善气体阻隔性能的理想基于纳米复合材料的食品包装薄膜，以满足工业应用的需求。
该模型将有助于设计具有所需气体阻隔性能的纳米复合聚合物结构，以满足食品包装应用的需求。此外，本研究将有助于制定纳米粒子结构参数的组合，以设计具有工业应用（包括膜分离技术）所需选择性渗透性的纳米复合膜。
