Molecular simulation of oxygen adsorption and diffusion processes for accurate online monitoring of dissolved oxygen

IF 4.9 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Sensors and Actuators A-physical Pub Date : 2025-02-14 DOI:10.1016/j.sna.2025.116315

Zhijuan Sun , Hongju Tao , Chao Song , Xueyan Shen , Pingping Wang , Mingming Du , Li Li

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Abstract

As the key part of optical dissolved oxygen sensors, oxygen sensitive fluorescent films are particularly important for online monitoring of dissolved oxygen (DO) with high sensitivity and short response times. The oxygen permeability of the substrate material is crucial for the performance of the oxygen-sensitive film, which is key part of dissolved oxygen (DO) sensor. Compared to traditional substrate materials such as permeability and are widely utilized as substrates for oxygen-sensitive films. This superior permeability of cellulose can enhance both the response time and sensitivity of the DO sensor to realize precise online monitoring of DO, furthermore, oxygen adsorption and diffusion processes in oxygen sensitive fluorescent film were simulated by the Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD). Firstly, the effect of temperature on the oxygen permeation process, diffusion coefficient, and solubility coefficient in the oxygen sensitive fluorescent film was investigated. The results showed that the oxygen solubility coefficient decreased with increasing temperature, whereas the diffusion and permeability coefficients increased. In addition, oxygen adsorption in the oxygen sensitive fluorescent film exhibited selective aggregation adsorption as the majority of oxygen adsorption occurring in the low-potential energy area of the crystal cell. Moreover, the isosteric heat of oxygen adsorption in the oxygen sensitive fluorescent film decreased with increasing temperature and pressure. Oxygen diffuses between free volumes within the cavities of the oxygen sensitive fluorescent film. Finally, the solubility coefficient S, diffusion coefficient D, and the quenching constant, K_SV of the Stern-Volmer equation were fitted and analyzed to verify the validity of the model. These values with the quenching constant K_SV were consistent with that of acquired experimentally. It is believed that the simulation of oxygen adsorption and diffusion in cellulose can enhance comprehension of the oxygen penetration process and provide theoretical direction for accurate online monitoring of dissolved oxygen.

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氧气吸附和扩散过程的分子模拟，用于溶解氧的精确在线监测

氧敏荧光膜作为光学溶解氧传感器的关键部件，具有高灵敏度、短响应时间的特点，对溶解氧（DO）的在线监测尤为重要。氧敏膜是溶解氧（DO）传感器的关键部件，其基板材料的透氧性对其性能至关重要。与传统的基片材料相比，透气性和透气性等被广泛用作基片的氧敏膜。纤维素优异的渗透性提高了DO传感器的响应时间和灵敏度，实现了DO的精确在线监测，并利用大规范蒙特卡罗（GCMC）和分子动力学（MD）模拟了氧敏荧光膜中氧的吸附和扩散过程。首先，研究了温度对氧敏荧光膜中氧渗透过程、扩散系数和溶解度系数的影响。结果表明：随着温度的升高，氧溶解度系数减小，扩散系数和渗透系数增大；此外，氧敏感荧光膜中的氧吸附表现为选择性聚集吸附，大部分氧吸附发生在晶胞的低势能区。此外，氧敏荧光膜的氧吸附等等热随温度和压力的升高而降低。氧在氧敏感荧光膜腔内的自由体积之间扩散。最后对Stern-Volmer方程的溶解度系数S、扩散系数D和淬灭常数KSV进行拟合和分析，验证了模型的有效性。这些数值与淬火常数KSV的实验结果一致。认为氧气在纤维素中的吸附和扩散过程的模拟可以加深对氧气渗透过程的理解，为溶解氧的准确在线监测提供理论指导。

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来源期刊

Sensors and Actuators A-physical 工程技术-工程：电子与电气

CiteScore

8.10

自引率

6.50%

发文量

630

审稿时长

49 days

期刊介绍： Sensors and Actuators A: Physical brings together multidisciplinary interests in one journal entirely devoted to disseminating information on all aspects of research and development of solid-state devices for transducing physical signals. Sensors and Actuators A: Physical regularly publishes original papers, letters to the Editors and from time to time invited review articles within the following device areas: • Fundamentals and Physics, such as: classification of effects, physical effects, measurement theory, modelling of sensors, measurement standards, measurement errors, units and constants, time and frequency measurement. Modeling papers should bring new modeling techniques to the field and be supported by experimental results. • Materials and their Processing, such as: piezoelectric materials, polymers, metal oxides, III-V and II-VI semiconductors, thick and thin films, optical glass fibres, amorphous, polycrystalline and monocrystalline silicon. • Optoelectronic sensors, such as: photovoltaic diodes, photoconductors, photodiodes, phototransistors, positron-sensitive photodetectors, optoisolators, photodiode arrays, charge-coupled devices, light-emitting diodes, injection lasers and liquid-crystal displays. • Mechanical sensors, such as: metallic, thin-film and semiconductor strain gauges, diffused silicon pressure sensors, silicon accelerometers, solid-state displacement transducers, piezo junction devices, piezoelectric field-effect transducers (PiFETs), tunnel-diode strain sensors, surface acoustic wave devices, silicon micromechanical switches, solid-state flow meters and electronic flow controllers. Etc...