A predictive model based on Fick's second law for radial diffusion is proposed and validated for modeling the diffusion of fragrance materials. A pure component, two binary systems, and a ternary system were used for validation. The model combines the prediction model to represent the liquid phase nonidealities, using the UNIFAC group contribution method, with the Fickian radial diffusion approach. The experimental headspace concentrations were measured in a diffusion chamber using the solid-phase microextraction technique and quantified using gas chromatography with a flame ionization detector. The numerical solutions were obtained along with an analytical model considering constant surface concentration. The odor intensities of the studied systems were calculated using Stevens' power law and the strongest component model, respectively. The numerical simulation presented good adherence to the experimental gas concentration data. The proposed methodology is an efficient and validated tool to assess the radial diffusion of fragrance and volatile systems.

中文翻译：

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香料材料的径向扩散模型：预测和验证

提出并验证了基于 Fick 径向扩散第二定律的预测模型，用于模拟香味材料的扩散。一个纯组分、两个二元系统和一个三元系统用于验证。该模型结合了预测模型来表示液相非理想性，使用 UNIFAC 群贡献方法和 Fickian 径向扩散方法。使用固相微萃取技术在扩散室中测量实验顶空浓度，并使用带有火焰离子化检测器的气相色谱法进行定量。数值解与考虑恒定表面浓度的分析模型一起获得。所研究系统的气味强度分别使用史蒂文斯幂律和最强分量模型计算。数值模拟与实验气体浓度数据具有良好的一致性。所提出的方法是一种有效且经过验证的工具，可用于评估香味和挥发性系统的径向扩散。