Ab initio Simulations of EMI-BF4 Neutral-Surface Interactions in Electrospray Thrusters

TL;DR

This study uses advanced ab initio molecular dynamics simulations to analyze neutral-surface interactions of EMI-BF4 in electrospray thrusters, revealing energy-dependent fragmentation and scattering behaviors crucial for thruster design.

Contribution

It introduces a detailed quantum/classical simulation approach to characterize neutral-surface interactions in electrospray thrusters, providing new insights into fragmentation and charge transfer processes.

Findings

Energy regimes influence fragmentation patterns

Heavier fragments tend to deflect less

Neutral production peaks near 50 eV

Abstract

Electrospray thrusters promise compact, high specific impulse propulsion for small spacecraft, yet ground characterization remains confounded by secondary species emission and incomplete diagnostics of neutral products. To address these limitations, we perform energy-resolved mixed quantum/classical (QM/MM) ab initio molecular dynamics (MD) of neutral 1-ethyl-3-methylimidazolium tetrafluoroborate, EMI-BF4, colliding with Au extractor surfaces with impact energies from 10 to 100 eV to resolve fragment species spectra, charge states, kinetic energy partitioning, and scattering geometry. The simulations reveal a three-stage sequence with impact energy: the low energy regime, 10 to 20 eV, which favors ionic dissociation, intermediate energy regime, between 30 to 40 eV, opens a neutralization window, and high energy regime, greater than 50 eV, drives covalent fragmentation into many light products with mixed charge states. Fractional energy distributions show a transition from few-body, energy-concentrated outcomes in the low energy regime to many-body, energy-dispersed outcomes in the high energy regime. Deflection angle distributions exhibit a strong mass-to-angle anti-correlation such that heavier fragments favor small deflection, whereas lighter fragments populate larger deflection angles. The fraction of transient metastables peaks near 50 eV, coinciding with abundant neutral fragment production. Importantly, neutral bombardment still produces charged secondaries at the target even when the upstream ion plume is fully suppressed by a decelerating electrode. These findings provide a basis for de-biasing facility measurements by pairing tandem time-of-flight secondary ion mass spectrometry and residual gas analyzer with suppression-bias corrections to inform the design of electrospray thrusters that reduce interception and contamination on extractor surfaces.