Microscopic mechanisms of matrix assisted laser desorption of analyte molecules: Insights from molecular dynamics simulation

Tatiana E. Itina, Leonid V. Zhigilei, Barbara Jane Garrison

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

A hybrid model, which combines a bead-and-spring approach with the breathing sphere model, is developed for a molecular dynamics study of matrix-assisted laser desorption of analyte molecules. The combined model is used to investigate the initial stage of analyte molecular ejection at different laser fluences. Analyte molecules embedded near the irradiated surface are lifted off at laser fluences corresponding to the ablation threshold. Higher fluences are required to eject analyte molecules embedded deeper below the surface. At all considered laser fluences, analyte molecules are ejected within matrix clusters, thus solvated. The degree of solvation decreases with increasing laser fluence and during the ablation plume expansion. Possible mechanisms of analyte desolvation in the ejected plume are discussed. Analyte fragmentation is found to be negligible under all explored conditions.

Original languageEnglish (US)
Pages (from-to)303-310
Number of pages8
JournalJournal of Physical Chemistry B
Volume106
Issue number2
DOIs
StatePublished - Jan 17 2002

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Molecular dynamics
Desorption
fluence
desorption
molecular dynamics
Molecules
Lasers
Computer simulation
matrices
lasers
molecules
Ablation
simulation
ablation
plumes
Solvation
breathing
ejection
beads
solvation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Itina, Tatiana E. ; Zhigilei, Leonid V. ; Garrison, Barbara Jane. / Microscopic mechanisms of matrix assisted laser desorption of analyte molecules : Insights from molecular dynamics simulation. In: Journal of Physical Chemistry B. 2002 ; Vol. 106, No. 2. pp. 303-310.
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Microscopic mechanisms of matrix assisted laser desorption of analyte molecules : Insights from molecular dynamics simulation. / Itina, Tatiana E.; Zhigilei, Leonid V.; Garrison, Barbara Jane.

In: Journal of Physical Chemistry B, Vol. 106, No. 2, 17.01.2002, p. 303-310.

Research output: Contribution to journalArticle

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