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

IF 4.1 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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引用次数: 0

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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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...