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

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

Research output: Contribution to journalArticle

43 Scopus citations

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

All Science Journal Classification (ASJC) codes

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

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