Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption

Tracy A. Schoolcraft; Gregory S. Constable; Bryan Jackson; Leonid V. Zhigilei; Barbara J. Garrison

doi:10.1016/S0168-583X(01)00424-4

Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption

Tracy A. Schoolcraft, Gregory S. Constable, Bryan Jackson, Leonid V. Zhigilei, Barbara J. Garrison

Research output: Contribution to journal › Conference article › peer-review

19 Scopus citations

Abstract

A series of molecular dynamics (MD) simulations are performed in order to provide qualitative information on the mechanisms of disintegration of aerosol particles as used in aerosol mass spectrometry. Three generic types of aerosol particles are considered: strongly absorbing particles with homogeneous composition, transparent particles with absorbing inclusion, and absorbing particles with transparent inclusion. To study the effect of the mechanical properties of the aerosol material on the disintegration process, the results for crystalline (brittle) and amorphous (ductile) particles are compared. For large laser fluences, nearly complete dissociation of the absorbing material is observed, whereas the nonabsorbing portions remain fairly intact. Because large fluences can cause photofragmentation of constituent molecules, multiple pulses at low laser fluence and/or lasers with different wavelengths are recommended for the best representative sampling of multicomponent aerosol particles in laser desorption/ionization (LDI) mass spectrometry.

Original language	English (US)
Pages (from-to)	245-250
Number of pages	6
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	180
Issue number	1-4
DOIs	https://doi.org/10.1016/S0168-583X(01)00424-4
State	Published - Jun 1 2001
Event	Computer Simulation of Radiation Effects in Solids Section B: Beam Interactions with Materials and Atoms - State College, PA, United States Duration: Jul 24 2000 → Jul 28 2000

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
Instrumentation

Access to Document

10.1016/S0168-583X(01)00424-4

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Schoolcraft, T. A., Constable, G. S., Jackson, B., Zhigilei, L. V., & Garrison, B. J. (2001). Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 180(1-4), 245-250. https://doi.org/10.1016/S0168-583X(01)00424-4

Schoolcraft, Tracy A. ; Constable, Gregory S. ; Jackson, Bryan ; Zhigilei, Leonid V. ; Garrison, Barbara J. / Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption. In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 2001 ; Vol. 180, No. 1-4. pp. 245-250.

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title = "Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption",

abstract = "A series of molecular dynamics (MD) simulations are performed in order to provide qualitative information on the mechanisms of disintegration of aerosol particles as used in aerosol mass spectrometry. Three generic types of aerosol particles are considered: strongly absorbing particles with homogeneous composition, transparent particles with absorbing inclusion, and absorbing particles with transparent inclusion. To study the effect of the mechanical properties of the aerosol material on the disintegration process, the results for crystalline (brittle) and amorphous (ductile) particles are compared. For large laser fluences, nearly complete dissociation of the absorbing material is observed, whereas the nonabsorbing portions remain fairly intact. Because large fluences can cause photofragmentation of constituent molecules, multiple pulses at low laser fluence and/or lasers with different wavelengths are recommended for the best representative sampling of multicomponent aerosol particles in laser desorption/ionization (LDI) mass spectrometry.",

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Schoolcraft, TA, Constable, GS, Jackson, B, Zhigilei, LV & Garrison, BJ 2001, 'Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption', Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, vol. 180, no. 1-4, pp. 245-250. https://doi.org/10.1016/S0168-583X(01)00424-4

Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption. / Schoolcraft, Tracy A.; Constable, Gregory S.; Jackson, Bryan; Zhigilei, Leonid V.; Garrison, Barbara J.

In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 180, No. 1-4, 01.06.2001, p. 245-250.

Research output: Contribution to journal › Conference article › peer-review

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AU - Garrison, Barbara J.

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N2 - A series of molecular dynamics (MD) simulations are performed in order to provide qualitative information on the mechanisms of disintegration of aerosol particles as used in aerosol mass spectrometry. Three generic types of aerosol particles are considered: strongly absorbing particles with homogeneous composition, transparent particles with absorbing inclusion, and absorbing particles with transparent inclusion. To study the effect of the mechanical properties of the aerosol material on the disintegration process, the results for crystalline (brittle) and amorphous (ductile) particles are compared. For large laser fluences, nearly complete dissociation of the absorbing material is observed, whereas the nonabsorbing portions remain fairly intact. Because large fluences can cause photofragmentation of constituent molecules, multiple pulses at low laser fluence and/or lasers with different wavelengths are recommended for the best representative sampling of multicomponent aerosol particles in laser desorption/ionization (LDI) mass spectrometry.

AB - A series of molecular dynamics (MD) simulations are performed in order to provide qualitative information on the mechanisms of disintegration of aerosol particles as used in aerosol mass spectrometry. Three generic types of aerosol particles are considered: strongly absorbing particles with homogeneous composition, transparent particles with absorbing inclusion, and absorbing particles with transparent inclusion. To study the effect of the mechanical properties of the aerosol material on the disintegration process, the results for crystalline (brittle) and amorphous (ductile) particles are compared. For large laser fluences, nearly complete dissociation of the absorbing material is observed, whereas the nonabsorbing portions remain fairly intact. Because large fluences can cause photofragmentation of constituent molecules, multiple pulses at low laser fluence and/or lasers with different wavelengths are recommended for the best representative sampling of multicomponent aerosol particles in laser desorption/ionization (LDI) mass spectrometry.

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Schoolcraft TA, Constable GS, Jackson B, Zhigilei LV, Garrison BJ. Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 2001 Jun 1;180(1-4):245-250. https://doi.org/10.1016/S0168-583X(01)00424-4