离子阱质谱仪中离子跨流态运动全过程的仿真与实验研究

Simulation and Experimental Study of the Entire Process of Ion Motion Across Flow Regimes in an Ion Trap Mass Spectrometer

  • 摘要: 离子运动的跨流态多物理场耦合仿真对于质谱仪的设计和优化至关重要。本文基于自研连续进样线性离子阱质谱仪,针对待测物分子和离子在连续流态和稀薄流态的运动行为,采用纳维-斯托克斯方程和直接蒙特卡洛方法联用求解,构建了精度良好的跨流态流场模型。在此基础上,通过耦合电场作用优化电极电压,获得了离子在离子阱工作时序下的跨流态运动轨迹。该实验测试结果验证了所建立的流场电场耦合模型的有效性,从而形成了一套适用于离子阱质谱仪的跨流态多物理场仿真方法。

     

    Abstract: The design and optimization of ion trap mass spectrometers equipped with continuous atmospheric pressure interfaces require a thorough understanding of ion transport from atmospheric pressure to high vacuum (~0.05 Pa). During this process, ions undergo a complex transition from continuum flow at high pressure to rarefied flow at low pressure, in which their motion is governed by the coupled effects of gas dynamics and applied electric fields. Accurately modeling ion motion across flow regimes remains a significant challenge, as traditional single-method numerical approaches often fail to remain physically valid across the entire range of Knudsen numbers ( Kn ). In this study, a comprehensive and experimentally validated multiphysics simulation framework was developed to model ion transport from continuum to rarefied flow regimes within a custom-built linear ion trap mass spectrometer. To bridge the gap between distinct flow states, a hybrid Computational Fluid Dynamics (CFD)-Direct Simulation Monte Carlo (DSMC) approach was employed. The continuum flow field in the high-pressure region was resolved using a CFD solver (ANSYS Fluent) based on the Navier-Stokes equations, while the rarefied gas flow was simulated using a DSMC solver (implemented within OpenFOAM), with the interface between the two regimes defined by a gradient-length Knudsen number criterion. Key physical quantities (gas velocity, absolute pressure, and static temperature) were interpolated from the CFD results and used as the initial and boundary conditions for the DSMC computational domain, ensuring a physically consistent transition. The resulting gas flow field was subsequently coupled with a time-dependent electric field model. By optimizing electrode voltages in accordance with the instrument’s operational timing sequence, we obtained complete ion trajectories. This enabled a detailed analysis of ion focusing, transmission, and extraction behaviors. The simulation results demonstrate that gas flow assistance plays a critical role in governing ion dynamics. The framework was validated by comparing simulated ion extraction trends with experimental signal intensities acquired from pure toluene samples. The high degree of consistency between simulation and experimental results confirmes the reliability of the developed method. While the current study utilized a simplifis 2D axisymmetric model, it establishes a robust methodology for cross-regime ion transport analysis. Future work will focus on extending the approach to fully three-dimensional simulations to further improve the accuracy of rarefied flow modeling and achieve better agreement with experimental results. In conclusion, this study proposes a multiphysics simulation method for ion trap mass spectrometers, providing a powerful visualization tool for ion trajectory analysis. This framework serves as a valuable tool for the continued development and structural optimization of ion trap mass spectrometers.

     

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