杨丽娜, 熊行创, 方向. 一种基于COMSOL的四极场离子运动仿真模型[J]. 质谱学报, 2024, 45(4): 472-481. DOI: 10.7538/zpxb.2023.0128
引用本文: 杨丽娜, 熊行创, 方向. 一种基于COMSOL的四极场离子运动仿真模型[J]. 质谱学报, 2024, 45(4): 472-481. DOI: 10.7538/zpxb.2023.0128
YANG Li-na, XIONG Xing-chuang, FANG Xiang. A Simulation Model for Ion Motion in Quadrupole Field Based on COMSOL[J]. Journal of Chinese Mass Spectrometry Society, 2024, 45(4): 472-481. DOI: 10.7538/zpxb.2023.0128
Citation: YANG Li-na, XIONG Xing-chuang, FANG Xiang. A Simulation Model for Ion Motion in Quadrupole Field Based on COMSOL[J]. Journal of Chinese Mass Spectrometry Society, 2024, 45(4): 472-481. DOI: 10.7538/zpxb.2023.0128

一种基于COMSOL的四极场离子运动仿真模型

A Simulation Model for Ion Motion in Quadrupole Field Based on COMSOL

  • 摘要: 四极场质谱仪是目前应用最广泛的小型质谱仪器之一。研究四极场中离子运动轨迹,对于深入理解和认识四极场中离子的行为非常重要,不仅有助于提出新的质谱技术问题,也对质谱仪器研制具有指导意义。离子运动的数值模拟和仿真是研究四极杆中离子运动行为的高效数字化手段。本文基于COMSOL Multiphysics建立了四极场的数字仿真模型Sim-Quaq-COM-V1.0,应用该模型得到的仿真数据结果与理论计算结果一致,可作为研究四极场中离子行为的精确数字化模型。在此基础上,对比研究了双曲四极杆与圆柱四极杆中离子的运动行为,相同条件下,m/z 69离子在双曲四极场中通过的数量约为圆柱四极场的4倍。该仿真计算模型能够快速配置全局参数,节省几何设计和建模的时间,降低计算难度;模型支持并行计算技术,在计算速度和计算量方面均有大幅提升,能够同时处理大量离子,缩短研究周期,助力质谱仪器设计和研发技术的数字化发展。

     

    Abstract: Quadrupole mass spectrometer is currently one of the most widely used small-scale mass spectrometry instruments. Studying the ions trajectory in a quadrupole field is very important for a deeper understanding of the behavior of ions in quadrupole field, which not only helps to propose new scientific and technological issues in mass spectrometry, but also has practical guidance for the development of instruments. The digital simulation of ions trajectory is an efficient mean for studying the motion of ions in quadrupole field. In this paper, a digital simulation model of quadrupole field, namely Sim-Quaq-COM-V1.0, was established based on COMSOL Multiphysics. The simulation results of the model are in good agreement with the theoretical calculation results, and it can be used as an accurate digital model to study the behavior of ions in quadrupole fields. On this basis, the motion behavior of ions in the hyperbolic quadrupole and the cylindrical quadrupole were compared, and the number of m/z 69 ions passing through the hyperbolic quadrupole field is about 4 times that of the cylindrical quadrupole field under the same conditions. The model has three advantages. Firstly, the self-designed general geometric model and grid were adopted as the built-in model, which can be used to simulate the cylindrical quadrupole field and hyperbolic quadrupole field of various geometric sizes. The modular design is simple and clear. Users only need to modify the geometric parameters and mesh parameters to generate the corresponding geometric model and high-precision mesh. Secondly, the parameters of the model could be configured uniformly in a text file, and the model parameters could be adjusted in batches by modifying the text file. Lastly, the function of multi-core and cluster in COMSOL were utilized to achieve large-scale parallel computing through multi-CPU server and quickly process a large number of ions at the same time. Compared with other models like the default COMSOL model for cylindrical quadrupole field, the simulation speed and accuracy of this model are improved. Through the simulation calculation model, the time of geometric design and modeling is saved, the global parameters can be quickly configured, and the difficulty of calculation is reduced. The model supports parallel computing technology. It is greatly improved in terms of calculation speed and calculation amount, thus can process a large number of ions at the same time, shorten the research cycle, and help the digital development of mass spectrometer design and research technology.

     

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