Multiphysics Simulation Framework for Continuous Ion Transport and Energetics in Atmospheric Pressure Interfaces

Abstract

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.