Supporting data for Silicon Nanocluster Anion-Argon Cation Recombination via Hybrid Continuum-Molecular Dynamics Calculations

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2021-10-01
2022-01-09

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2022-01-09

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Supporting data for Silicon Nanocluster Anion-Argon Cation Recombination via Hybrid Continuum-Molecular Dynamics Calculations

Published Date

2022-09-08

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Hogan, Christopher
hogan108@umn.edu

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Abstract

Prediction of the charge distribution on particles in an aerosol is critical not only in electrical mobility-based characterization methods, but also in understanding the role that charging plays in particle growth in gas phase synthesis reactors. The latter is particularly important in non-thermal plasma synthesis reactors, wherein nanoclusters form and grow from vapor phase precursors in a high electron and high ion density environment. In plasmas, because free electrons are much less massive and much more mobile than positive gas ions, nanocluster charge distributions are biased negative. However, neutral or even positively charged nanoclusters may exist, depending on the rate of nanocluster-gas ion recombination, and nanocluster-nanocluster collisions may greatly contribute to nanocluster growth if not Coulombically suppressed. To better understand the charge distribution on nanoclusters in non-thermal plasma synthesis systems, we applied a recently developed collision rate calculation method, i.e. the continuum-molecular dynamics (C-MD) method, to examine recombination of nanoclusters (, ) and cations at 300 K and pressures from Pa, in argon neutral gas. With collision rate coefficients from the C-MD approach, nanocluster steady-state charge distributions were calculated. C-MD determined recombination rate coefficients are found to be higher than those from the traditionally-used limiting sphere theory approach of Fuchs outside of the continuum limit, leading to charge distributions which, although biased towards negative charge levels, are less biased than predicted by the traditional limiting sphere method, with differences particularly noticeable at lower pressures. Application of C-MD recombination coefficients in steady-state charge distribution calculations shows that the fraction of positively charged nanoclusters in a non-thermal plasma would be negligibly small; however, there is an appreciable fraction of neutral nanoclusters, and hence nanocluster-nanocluster collisions cannot be neglected in modeling particle growth in plasma reactors.

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This data set includes the supporting data for the article, Silicon nanocluster anion-argon cation recombination via hybrid continuum-molecular dynamics calculations. Images may be viewed with Origin Viewer (https://www.originlab.com/viewer), open software for viewing the OPJU files.

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https://doi.org/10.1016/j.jaerosci.2022.105994

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US National Science Foundation Award 2002852
US Department of Energy Award SC0022242

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Tamadate, Tomoya; Hogan, Christopher. (2022). Supporting data for Silicon Nanocluster Anion-Argon Cation Recombination via Hybrid Continuum-Molecular Dynamics Calculations. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://hdl.handle.net/11299/241502.
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readme.txtDescription of data3.87 KB
Figure3.zipRaw data for Figure 3142.85 KB
Figure2.zipRaw data for Figure 21.35 KB
Figure4.zipRaw data for Figure 4142.13 KB
Figure5.zipRaw data for Figure 5652 B
Figure6.zipRaw data for Figure 63.73 KB
Figure7.zipRaw data for Figure 73.75 KB
SFigure1.zipData for Supplementary Figure 16.26 KB

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