Ion density of positive and negative ions at ambient pressure in air at 12-136 mm from 4.9 kV soft x-ray source

The abundance of ions is an essential parameter for ion mobility and mass spectrometry instrument design and for the control or optimization of chemical reactions with reactant ions. This information also advances the study of atmospheric pressure ion kinetics under continuous ionization, which has a role in developing trace level chemical analyzers. In this study, an ionization chamber is described to measure the abundance of ions produced by a 4.9 keV, model L12535, soft x-ray source from Hamamatsu Corporation. Ions of positive and negative polarity were measured independently in an 8 x 30 mm(2) cross section at distances of 12-136 mm at ambient air from an uncollimated beam. Ions were collected using electric fields and 16 sets of plates. The ion current decreased exponentially with distance from the source, and the calculated ion concentration varied between 1.0 x 10(8) and 3.8 x 10(5) ions cm(-3) on plates. A 2D-COMSOL model including losses by recombination and diffusion was favorably matched to changes in ion current intensity in the ionization chamber. Although the ionization chamber was built to characterize a commercial ion source, the design may be considered generally applicable to other x-ray sources. (C) 2021 Author(s).Peer reviewe

Parametric Sensitivity in a Generalized Model for Atmospheric Pressure Chemical Ionization Reactions

Gas phase reactions between hydrated protons H+(H2O)(n) and a substance M, as seen in atmospheric pressure chemical ionization (APCI) with mass spectrometry (MS) and ion mobility spectrometry (IMS), were modeled computationally using initial amounts of [M] and [H+(H2O)(n)], rate constants k(1) to form protonated monomer (MH+(H2O)(x)) and k(2) to form proton bound dimer (M2H+(H2O)(z)), and diffusion constants. At 1 x 10(10) cm(-3) (0.4 ppb) for [H+(H2O)(n)] and vapor concentrations for M from 10 ppb to 10 ppm, a maximum signal was reached at 4.5 mu s to 4.6 ms for MH+(H2O)(x) and 7.8 mu s to 46 ms for M2H+(H2O)(z). Maximum yield for protonated monomer for a reaction time of 1 ms was similar to 40% for k(1) from 10(-11) to 10(-8) cm(3).s(-1), for k(2)/k(1) = 0.8, and specific values of [M]. This model demonstrates that ion distributions could be shifted from [M2H+(H2O)(z)] to [MH+(H2O)(x)] using excessive levels of [H+(H2O)(n)], even for [M] > 10 ppb, as commonly found in APCI MS and IMS measurements. Ion losses by collisions on surfaces were insignificant with losses ofPeer reviewe

Etude expérimentale de la formation de l'ion d'hydrogène négatif lors de collisions entre un ion positif et une cible atomique ou moléculaire

The formation of the negative hydrogen ion (H-) in collisions between a positive ion and a neutral atomic or molecular target is studied experimentally at impact energies of a few keV. The doubly-differential cross sections for H- formation are measured as a function of the kinetic energy and emission angle for the collision systems OH+ + Ar and O+ + H2O at 412 eV/a.m.u. These H- ions can be emitted at high energies (keV) in hard quasi-elastic two-body collisions involving a large momentum transfer to the H center. However, H- ions are preferentially emitted at low energy (eV) due to soft many-body (>2) collisions resulting in a low momentum transfer. The formation of H- ions by electron capture follows excitation or ionization of the molecule. The molecular fragmentation dynamics is modeled to simulate the emission of H- ions. The overall good agreement between the simulation and the experiment leads to the understanding of most of the experimental observations.La formation de l'ion négatif d'hydrogène (H-) lors de collisions entre un ion positif et une cible atomique ou moléculaire neutre est étudiée expérimentalement à des énergies d'impact de l'ordre du keV. Les sections efficaces doublement différentielles de formation des ions H- sont mesurées en fonction de leur énergie cinétique et de leur angle d'émission lors des collisions OH+ + Ar et O+ + H2O à 412 eV/u.m.a. Ces ions peuvent être émis à haute énergie (keV) lors de collisions violentes quasi-élastiques à 2 corps impliquant un fort transfert d'impulsion au centre H. Cependant, les anions H- sont préférentiellement émis à faible énergie (eV) lors de collisions douces à plusieurs corps (>2) qui résultent en un faible transfert d'impulsion. La formation des ions H- par capture électronique fait suite à l'excitation ou l'ionisation de la molécule. La dynamique de la fragmentation moléculaire est modélisée afin de simuler l'émission des ions H-. L'accord globalement satisfaisant entre la simulation et l'expérience facilite l'interprétation des observations expérimentales

Computational analysis of an electrostatic separator design for removal of volatile organic compounds from indoor air

Concentrations of volatile organic compounds (VOCs) in air can be reduced in electrostatic separators where VOCs are ionized using ion-molecule reactions, extracted using electric fields, and eliminated in a waste flow. Embodiments for such separator technology have been explored in only a few studies, despite the possible advantage of purification without adsorbent filters. In one design, based on ionization of VOCs in positive polarity with hydrated protons as reactant ions, efficiencies for removal were measured as 30-40% . The results were fitted to a one-dimensional convective diffusion model requiring an unexpectedly high production rate of reactant ions to match both the model and data. A realistic rate of reactant ion production was used in finite element method simulations (COMSOL) and demonstrated that low removal efficiency could be attributed to non-uniform patterns of sample flow and to incomplete mixing of VOCs with reactant ions. In analysis of complex systems, such as this model, even limited computational modeling can outperform a pure analytical approach and bring insights into limiting factors or system bottlenecks.Implications: In this work, we applied modern computational methods to understand the performance of an air purifier based on electrostatics and ionized volatile organic compounds (VOCs). These were described in the publication early 2000s. The model presented was one-dimensional and did not account for the effects of flow. In our multiphysics finite element models, the efficiency and operation of the filter is better explained by the patterns of flow and flow influences on ion distributions in electric fields. In general, this work helps using and applying computational modelling to understand and improve the performance bottlenecks in air purification system designs.Peer reviewe

Quantitative Distributions of Product Ions and Reaction Times with a Binary Mixture of VOCs in Ambient Pressure Chemical Ionization

Peer reviewe

Computational analysis of an electrostatic separator design for removal of volatile organic compounds from indoor air.

Concentrations of volatile organic compounds (VOCs) in air can be reduced in electrostatic separators where VOCs are ionized using ion-molecule reactions, extracted using electric fields, and eliminated in a waste flow. Embodiments for such separator technology have been explored in only a few studies, despite the possible advantage of purification without adsorbent filters. In one design, based on ionization of VOCs in positive polarity with hydrated protons as reactant ions, efficiencies for removal were measured as 30 to 40% . The results were fitted to a one dimensional convective diffusion model requiring an unexpectedly high production rate of reactant ions to match both the model and data. A realistic rate of reactant ion production was used in finite element method simulations (COMSOL) and demonstrated that low removal efficiency could be attributed to non-uniform patterns of sample flow and to incomplete mixing of VOCs with reactant ions. In analysis of complex systems, such as this model, even limited computational modeling can outperform a pure analytical approach and bring insights into limiting factors or system bottlenecks. Implications: In this work, we applied modern computational methods to understand the performance of an air purifier based on electrostatics and ionized volatile organic compounds (VOCs). These were described by Ito, et al. in the early 2000s.35-37 The model presented by Ito, et al. was one dimensional and did not account the effects of flow. The model was fitted with experimental data using unexpectedly high production rate of reactant ions. In our multi-physics finite element models, the efficiency and operation of the filter is better explained by the patterns of flow and flow influences on ion distributions in electric fields. Critically, we have no new experimental data on technology and only bring new understandings to existing data sets. Based on the findings, we also present a computational model for improved purification method. The findings from our modeling studies should be interesting, we believe, to those working in air purification technologies vis-à-vis VOC removal (a growing interest in indoor air quality). Others may be interested in how we applied COMSOL modeling of gases at atmospheric pressure ionization and ions in electric fields. In general, this work helps using and applying computational modeling to understand and improve the performance bottlenecks in air purification system designs.</p

A collision process responsible for widespread formation of H anions

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