The values of the parameters β and A [36].

Carbon dioxide (CO2) capture is a crucial process to mitigate greenhouse gas emissions and reduce anthropogenic impact on climate change. The 3-D model is choosing to capture carbon dioxide from real natural gas (NG) using a mixed matrix membrane (MMM) consisting of polysulfone (PSF) with nanoparticles of covalent organic frameworks (CT-1). In this work, computational fluid dynamics (CFD) estimated the parameters of MMM for CO2 gas separation. Fick’s law is utilized of gas transport over a membrane module, whereas the Navier-Stokes equation describes the gas transport in both the feed and permeate domains of the permeation cell. This study involves the estimation of the membrane’s properties, including its permeance and diffusion coefficient. The estimation of these parameters was performed by integrating an artificial neural network (ANN) developed in MATLAB R2021a with computational fluid dynamics simulations in COMSOL 6.1. The goal of the parameter prediction module is to minimize the sum of squared errors (SSE) between the experimental and simulated concentrations in the permeate region. For different gas pairs with operating limitations, the calculated parameters for the MMM predict its performance. Additionally, the results showed that operational variables such as concentration of CO2 and feed pressure have a direct impact on gas permeation, although temperature did not show a clear effect. According to the findings, the CFD model demonstrates a deviation of less than 5% from experimental data for the MMM in gas separation.二氧化碳（CO₂）捕集是减缓温室气体排放、降低人类活动对气候变化影响的关键工艺过程。本研究采用三维模型，以混合基质膜（mixed matrix membrane, MMM）捕集实际天然气（natural gas, NG）中的二氧化碳，该混合基质膜由聚砜（polysulfone, PSF）与共价有机框架纳米颗粒（covalent organic frameworks, CT-1）构成。本研究借助计算流体动力学（computational fluid dynamics, CFD）估算用于CO₂气体分离的混合基质膜参数，气体在膜组件内的传输过程采用菲克定律（Fick’s law）描述，而渗透池的进料侧与渗透侧区域内的气体传输则通过纳维-斯托克斯方程（Navier-Stokes equation）进行刻画。本研究涵盖膜性能参数的估算工作，包括其渗透系数与扩散系数。上述参数的估算通过将MATLAB R2021a环境下开发的人工神经网络（artificial neural network, ANN）与COMSOL 6.1中的计算流体动力学模拟相结合来完成。参数预测模块的目标是最小化渗透区域内实验浓度与模拟浓度之间的残差平方和（sum of squared errors, SSE）。针对存在操作限制的不同气体组分对，基于该混合基质膜的计算参数可预测其分离性能。此外，研究结果表明，CO₂浓度与进料压力等操作变量对气体渗透过程具有直接影响，而温度则未表现出显著作用。综上结果可知，本研究采用的计算流体动力学模型针对该混合基质膜气体分离过程的预测结果与实验数据的偏差小于5%。