发表机构
School of Pharmaceutical Sciences, University of Geneva; School of Natural Sciences, Technical University of Munich（日内瓦大学药学院; 慕尼黑工业大学自然科学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出多物理场仿真框架MuCITE，结合连续离子注入、预计算场和粒子网格更新，并采用改进脉冲碰撞理论，可预测大气压接口中离子输运、能量演化及解离，实验验证吻合良好，支持仿真引导设计。
AI 中文摘要
优化大气压接口需要在高效离子输运与不必要的碰撞活化之间取得平衡。入口区域的复杂环境，包括快速压降、射频/直流电场、离子-气体碰撞以及空间电荷效应，使得对该系统的仿真具有挑战性。在本工作中，我们引入了MuCITE（连续离子输运与能量学的多物理场仿真），它结合了连续离子注入、预计算的电场和气流场，以及粒子网格空间电荷更新。此外，通过采用改进的脉冲碰撞理论，它不仅能预测输运，还能分析离子的损失位置以及输运过程中其动能、内能和解离概率的演变。使用自建源和Q-Exactive HF源，将离子电流的输运预测和源内碎裂的活化趋势与实验测量进行了比较。结果表明，仿真预测与实验结果吻合良好，并可在实验前作为参考。MuCITE允许用户通过可配置的接口几何形状和操作条件导出离子输运、输出束流特征和离子能量。它支持仿真引导的设计和可调参数，以实现预测的高效离子输运或源内活化。
英文摘要
Optimizing atmospheric pressure interfaces requires balancing efficient ion transport with unwanted collision activation. The complex environment at the inlet region, including rapid pressure drops, RF/DC electric fields, ion-gas collisions, and space charge effects, makes simulation of this system challenging. In this work, we introduce MuCITE (Multiphysics simulation for Continuous Ion Transport and Energetics), which combines continuous ion injection, precomputed electric and gas flow fields, and particle-in-cell space charge updates. Furthermore, by employing improved impulsive collision theory, it can not only predict transport but also analyze the loss position of ions and the evolution of their kinetic energy, internal energy, and dissociation probability during transport. Transport predictions with ion currents and activation trends of in-source fragmentation were compared with experimental measurements using a custom-built source and a Q-Exactive HF source. The results show that the simulation predictions agree well with the experimental results and can serve as a reference before experiments. MuCITE allows users to derive ion transport, output beam characteristics, and ion energy through the configurable interface geometry and operating conditions. It supports simulation-guided design and tunable parameters to achieve predicted efficient ion transport or in source activation.
Comments40 pages, 15 figures including the supporting information
