Molecular dynamics simulation of the laser disintegration of aerosol particles

T. A. Schoolcraft, G. S. Constable, L. V. Zhigilei, Barbara Jane Garrison

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

The mechanisms of disintegration of submicrometer particles irradiated by short laser pulses are studied by a molecular dynamics simulation technique. Simulations at different laser fluences are performed for particles with homogeneous composition and particles with transparent inclusions. Spatially nonuniform deposition of laser energy is found to play a major role in defining the character and the extent of disintegration. The processes that contribute to the disintegration include overheating and explosive decomposition of the illuminated side of the particle, spallation of the backside of large particles, and disruption of the transparent inclusion caused by the relaxation of the laser-induced pressure. The observed mechanisms are related to the nature of the disintegration products and implications of the simulation results for aerosol time-of-flight mass spectrometry are discussed. Application of multiple laser pulses is predicted to be advantageous for efficient mass spectrometry sampling of aerosols with a large size to laser penetration depth ratio.

Original languageEnglish (US)
Pages (from-to)5143-5150
Number of pages8
JournalAnalytical Chemistry
Volume72
Issue number21
DOIs
StatePublished - Nov 1 2000

Fingerprint

Disintegration
Aerosols
Molecular dynamics
Lasers
Computer simulation
Mass spectrometry
Laser pulses
Sampling
Decomposition
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry

Cite this

Schoolcraft, T. A., Constable, G. S., Zhigilei, L. V., & Garrison, B. J. (2000). Molecular dynamics simulation of the laser disintegration of aerosol particles. Analytical Chemistry, 72(21), 5143-5150. https://doi.org/10.1021/ac0007635
Schoolcraft, T. A. ; Constable, G. S. ; Zhigilei, L. V. ; Garrison, Barbara Jane. / Molecular dynamics simulation of the laser disintegration of aerosol particles. In: Analytical Chemistry. 2000 ; Vol. 72, No. 21. pp. 5143-5150.
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Schoolcraft, TA, Constable, GS, Zhigilei, LV & Garrison, BJ 2000, 'Molecular dynamics simulation of the laser disintegration of aerosol particles', Analytical Chemistry, vol. 72, no. 21, pp. 5143-5150. https://doi.org/10.1021/ac0007635

Molecular dynamics simulation of the laser disintegration of aerosol particles. / Schoolcraft, T. A.; Constable, G. S.; Zhigilei, L. V.; Garrison, Barbara Jane.

In: Analytical Chemistry, Vol. 72, No. 21, 01.11.2000, p. 5143-5150.

Research output: Contribution to journalArticle

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AU - Constable, G. S.

AU - Zhigilei, L. V.

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AB - The mechanisms of disintegration of submicrometer particles irradiated by short laser pulses are studied by a molecular dynamics simulation technique. Simulations at different laser fluences are performed for particles with homogeneous composition and particles with transparent inclusions. Spatially nonuniform deposition of laser energy is found to play a major role in defining the character and the extent of disintegration. The processes that contribute to the disintegration include overheating and explosive decomposition of the illuminated side of the particle, spallation of the backside of large particles, and disruption of the transparent inclusion caused by the relaxation of the laser-induced pressure. The observed mechanisms are related to the nature of the disintegration products and implications of the simulation results for aerosol time-of-flight mass spectrometry are discussed. Application of multiple laser pulses is predicted to be advantageous for efficient mass spectrometry sampling of aerosols with a large size to laser penetration depth ratio.

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Schoolcraft TA, Constable GS, Zhigilei LV, Garrison BJ. Molecular dynamics simulation of the laser disintegration of aerosol particles. Analytical Chemistry. 2000 Nov 1;72(21):5143-5150. https://doi.org/10.1021/ac0007635