Discontinuous Galerkin finite element method for solving non-linear model of gradient elution chromatography

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL Adsorption Pub Date : 2024-05-20 DOI:10.1007/s10450-024-00490-7

Shamsul Qamar, Sadia Perveen, Kazil Tabib, Nazia Rehman, Fouzia Rehman

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Abstract

In this study, a discontinuous Galerkin (DG) finite element method is employed to solve the nonlinear equilibrium dispersive (ED) model, for the simulation of multi-component gradient elution chromatography using a liquid mobile phase in fixed-bed columns. The ED model comprises a set of coupled nonlinear convection-dominated partial differential equations integrated with nonlinear Langmuir type adsorption isotherms. Gradient elution, characterized by the gradual increase in eluent strength through variations in the chemical composition of the mobile phase, is analyzed. An investigation into the advantages of gradient elution chromatography in comparison to isocratic elution is conducted via a sequence of numerical test experiments that assess the influence of solvent strength, modulator concentration, gradient start and end times, and gradient slope on the elution profiles and temporal moments. It has been observed that gradient elution chromatography influences the behavior, shape, and propagation speed of elution profiles, which subsequently affect the cycle time and column efficiency. The results of this study provide significant insights that are critical for understanding, optimizing, and enhancing gradient elution chromatography.

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用于求解梯度洗脱色谱非线性模型的非连续伽勒金有限元法

本研究采用非连续加勒金（DG）有限元法求解非线性平衡分散（ED）模型，用于模拟固定床色谱柱中使用液态流动相的多组分梯度洗脱色谱法。ED 模型由一组耦合非线性对流主导偏微分方程和非线性朗缪尔型吸附等温线组成。梯度洗脱的特点是通过流动相化学成分的变化逐渐增加洗脱剂的强度，本文对梯度洗脱进行了分析。通过一系列数值测试实验，评估了溶剂强度、调节剂浓度、梯度开始和结束时间以及梯度斜率对洗脱曲线和时间矩的影响，从而研究了梯度洗脱色谱法与等度洗脱色谱法相比的优势。研究发现，梯度洗脱色谱法会影响洗脱曲线的行为、形状和传播速度，进而影响循环时间和色谱柱效率。这项研究的结果为理解、优化和提高梯度洗脱色谱法提供了重要启示。

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来源期刊

Adsorption 工程技术-工程：化工

CiteScore

8.10

自引率

3.00%

发文量

审稿时长

2.4 months

期刊介绍： The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news. Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design. Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.