Non-Fickian mesoscopic modeling of sorption and permeation in polymer nanocomposite membranes

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal Pub Date : 2025-03-28 DOI:10.1002/aic.18841

Youness El Rhali, Ali El Afif

引用次数: 0

Abstract

To investigate the interactions among nanoscale effects, viscoelasticity, and diffusion in polymer nanocomposite membranes, we have developed a non-Fickian mesoscopic model that describes the dynamics of penetrant concentration and the polymer conformation tensor. The model consists of nonlinear governing equations, supplemented by an expression for internal stresses. Key dimensionless parameters are crucial to the analysis: structure-mixing constant

g_{m} $$ {g}_{\mathrm{m}} $$

, diffusion Deborah number

{De}_{m} $$ {\mathrm{De}}_{\mathrm{m}} $$

, nanofillers content

wt % $$ \mathrm{wt}\% $$

and aspect ratio

α $$ \upalpha $$

, and orientation parameter. Numerical simulations demonstrate their effects on mass uptake, concentration, conformation, local and accumulated stresses, and permeation fluxes. Non-Fickian diffusion arises as

{De}_{m} $$ {\mathrm{De}}_{\mathrm{m}} $$

approaches unity. The maximum stress decreases with

g_{m} $$ {g}_{\mathrm{m}} $$

and

α $$ \alpha $$

, but increases with

{De}_{m} $$ {\mathrm{De}}_{\mathrm{m}} $$

wt % $$ \mathrm{wt}\% $$

. The permeation time lag increases with

g_{m} $$ {g}_{\mathrm{m}} $$

{De}_{m}, $$ {\mathrm{De}}_{\mathrm{m}}, $$

α $$ \alpha $$

, and

wt % $$ \mathrm{wt}\% $$

. The model's predictions show good agreement with sorption and permeation data.

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聚合物纳米复合膜吸附和渗透的非费氏介观模拟

为了研究聚合物纳米复合膜中纳米尺度效应、粘弹性和扩散之间的相互作用，我们建立了一个非菲克介观模型来描述渗透浓度和聚合物构象张量的动力学。该模型由非线性控制方程和内应力表达式组成。关键的无量纲参数对分析至关重要：结构混合常数gm $$ {g}_{\mathrm{m}} $$，扩散狄波拉数Dem $$ {\mathrm{De}}_{\mathrm{m}} $$，纳米填料含量wt%$$ \mathrm{wt}\% $$ and aspect ratio α$$ \upalpha $$, and orientation parameter. Numerical simulations demonstrate their effects on mass uptake, concentration, conformation, local and accumulated stresses, and permeation fluxes. Non-Fickian diffusion arises as Dem$$ {\mathrm{De}}_{\mathrm{m}} $$ approaches unity. The maximum stress decreases with gm$$ {g}_{\mathrm{m}} $$ and α$$ \alpha $$, but increases with Dem$$ {\mathrm{De}}_{\mathrm{m}} $$ or wt%$$ \mathrm{wt}\% $$. The permeation time lag increases with gm$$ {g}_{\mathrm{m}} $$, Dem,$$ {\mathrm{De}}_{\mathrm{m}}, $$ α$$ \alpha $$, and wt%$$ \mathrm{wt}\% $$. The model's predictions show good agreement with sorption and permeation data.

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来源期刊

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.