GPU Assisted Simulation Study of Ion-Ion Reactions within Quadrupole Ion Traps
GPU Assisted Simulation Study of Ion-Ion Reactions within Quadrupole Ion Traps
复制标题
四极离子阱内离子-离子反应的 GPU 辅助模拟研究
DOI：
10.1007/s13361-015-1098-x
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发表时间：
2015-07-01
影响因子：
3.2
通讯作者：
Xu, Wei
中科院分区：
文献类型：
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作者：
Guo, Dan;He, Muyi;Xu, Wei
在这项研究中，气相离子-离子反应模型的发展，它被集成到离子轨迹模拟程序。GPU的并行计算技术也被用来加速模拟过程。利用该模拟工具，研究了三维四极离子阱中离子-离子反应速率与离子阱操作参数和反应对特性的关系。结果表明，离子的m/z值和电荷状态对反应速率有显著影响。此外，在较高的捕获电压和较高的缓冲气体压力下，可以获得较高的离子-离子反应速率。此外，从模拟中观察到ETD碎片离子的二次反应和/或中和。反应和/或中和速率取决于每个碎片离子的电荷状态和m/z。
In this study, a gas-phase ion-ion reaction model was developed, and it was integrated into an ion trajectory simulation program. GPU parallel computation techniques were also applied to accelerate the simulation process. With this simulation tool, the dependence of ion-ion reaction rate within 3D quadrupole ion traps on both ion trap operation parameters and the characteristics of reaction pair were investigated. It was found that the m/z values and charge states of ions have significant influences on the reaction rate. Moreover, higher ion-ion reaction rate was achieved under higher trapping voltages and higher buffer gas pressures. Furthermore, secondary reaction and/or neutralization of ETD fragment ions were observed from simulation. The reaction and/or neutralization rate depends on the charge state and m/z of each fragment ion.