Understanding
ion transport mechanisms in the flow expansion section
of the first vacuum region of a mass spectrometer (MS) with an atmospheric
pressure ionization source is essential for optimizing the MS sampling
interface design. In this study, numerical simulations of three types
of ions in two different MS interface designs have been carried out.
In contrast to previously reported numerical studies, nonequilibrium
gas dynamics due to rarefied gas effects has been considered in modeling
the flow expansion and a realistic space charge effect has been considered
in a continuous ion injection mode. Numerical simulations reveal that
a flat plate interface has a higher peak buffer gas velocity but a
narrower zone of silence compared to the conical interface. Shock
wave structures are clearly captured, and the Knudsen number distribution
is displayed. Simulation results show that in the axial direction
the buffer gas effect is much stronger than the electric force effect
in the current configuration. The conical interface leads to both
a strong ion acceleration in the zone of silence and a strong ion
deceleration downstream. In the radial direction, both the electric
force and buffer gas drag force play an important role. The conical
interface introduces a relatively stronger ion focusing effect from
the radial buffer gas effect and a stronger ion dispersion from the
radial electric force than the flat plate interface. The net effect
for the current configuration is an increase in ion losses for the
conical interface. Nanoelectrospray ionization experiments were carried
out to validate the ion transmission efficiency.