高分辨平面多次反射飞行时间质量分析器的性能模拟研究

Performance Simulation Study of a High-Resolution Planar Multi-Reflecting Time-of-Flight Mass Analyzer

  • 摘要: 平面“二维等时飞行时间(2DisoTOF)”是一种新型多次反射飞行时间质量分析器,仅由一系列平板电极平行排列构成,具有结构简单、体积紧凑和质量分辨率高等优点。本研究采用模拟仿真方法构建了新结构参数的2DisoTOF模型,在原结构基础上将Z方向的电极长度提升至1 000 mm。优化了前端离子引入装置的冷却效果和镜电极电压参数,并在考虑空间电荷效应的情况下,研究了离子数量及带电价态对飞行时间质量分辨率的影响规律。模拟结果表明:以空气作为冷却气,镜电极X0的电压VX0为24 V,一阶和二阶聚焦电压差∆V1、∆V2分别为13、11 V时,获得的质量分辨率最高可达168 576。当离子数量增多或带电价态升高时,飞行时间质量分辨率随之降低。相较于离子价态升高所产生的影响,离子数量增多对质量分辨率造成的负面影响更突出。然而,即使离子数量增多、带电价态升高使空间电荷效应显著增强,2DisoTOF仍能获得20 000以上的高分辨率,为后续优化和实际应用提供了坚实的理论依据和实践参考。

     

    Abstract: The planar “two-dimension isochronous time-of-flight (2DisoTOF)” is a new type of multiple-reflection time-of-flight mass analyzer. It is composed of a series of flat plate electrodes arranged in parallel, boasting advantages such as simple structure, compact size, and high mass resolution. In this study, a 2DisoTOF model with new structural parameters was constructed through simulation, in which the electrode length in the Z-direction was extended to 1 000 mm based on the original structure. This aimed to effectively lengthen the ion drift path, thus significantly increasing the flight time of ions within the analyzer to achieve a higher mass resolution. After the model construction, its analytical performance was investigated by simulation. Firstly, the cooling conditions of the ion introduction device in the front-end were optimized, and the cooling effects on ion kinetic energy under the conditions of using air and helium as the cooling gas were studied respectively. Compared with the results when helium was used as the cooling gas, it was proved that air could more effectively reduce the ion kinetic energy than helium. Secondly, The voltage parameters of the mirror electrodes were investigated, and the magnitude relationship between the first-order focusing voltage difference ∆V1 and the second-order focusing voltage difference ∆V2 was studied. By evaluating the trajectory width of ions reaching the detector focal plane, the optimal value of the voltage VX0 on the mirror electrode X0 in the drift direction was obtained, and the values of ∆V1 and ∆V2 were optimized respectively. It was demonstrated that when VX0=24 V, ∆V1=13 V, and ∆V2=11 V, the highest mass resolution obtained can reach 168 576. Additionally, the influence of ion number and charge on the mass resolution was studied with consideration of the space charge effects. The simulation results showed that when the ion number or charge increased, the mass resolution decreased accordingly. This degradation was attributed to the intensified electrostatic repulsion among ions at elevated densities and charge states, which led to the ion self-bunching and the neighboring mass peaks coalescence, consequently compromising the mass resolution. Compared with the influence caused by increasing the ion charge, the negative effect of the increasing ion number on the mass resolution was more significant. However, even under the circumstances of large number of ions with highly charged, the 2DisoTOF could still achieve a high resolution exceeding 20 000, suggesting that this type of mass analyzer possesses significant performance potential. This provides a solid theoretical basis and practical reference for future optimization and practical applications of 2DisoTOF mass analyzer.

     

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