离子检测仪器中离子运动轨迹模拟研究

Simulation of the ion trajectories in the ion detection analysis

结合Simon 7.0程序编程,将最新而又最经典的离子与分子碰撞模型即Monte Carlo算法应用于离子运动轨迹模拟.本文以离子检测分析技术中的代表质子转移反应质谱(PTR-MS)检测技术为例,结合PTR-MS实验条件,实现了在1.0 Torr和298.15 K条件下对处于均匀电场漂移管中反应离子H3O+的运动轨迹模拟.根据离子运动轨迹模拟和统计分析,为离子检测分析技术性能优化进而提高离子的透过率提供理论支撑和参考,该理论模拟方法在提高离子检测分析技术及其同类检测仪器灵敏度方面显示出一定的应用优势和潜力.

A conventional and latest Monte Carlo method for simulating the motions of ions in the uniform electrostatic fields has been developed and implemented in a user program for Simon 7.0.According to the new ion-molecular collision model and algorithm,the user’s collision algorithm program was used to simulate the H 3 O+motions in the uniform electrostatic field at 1.0 Torr and 298.15 K in the drift tube of Proton Transfer Reaction Mass Spectrometry,which is an example of the ion detection analysis.Based on the ion trajectories simulation and the statistical approaches,the theoretical basis and reference for the optimization of the ion detection analysis to enhance the rate of ion transmission was provided.It is very promising to become a appropriate tool to improve the sensitivity of the ion detection analysis or the similar detecting instruments in the near future.