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Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption |
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| Authors: | Tracy A Schoolcraft Gregory S Constable Bryan Jackson Leonid V Zhigilei Barbara J Garrison |
| Affiliation: | a Department of Chemistry, Shippensburg University, 1871 Old Main Dr., Shippensburg, PA 17257, USA b Polymer Science and Engineering, University of Massachusetts, 120 Governors Dr., Amherst, MA 01003, USA c Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, PA 16802, USA d Department of Materials Science and Engineering, Thornton Hall, University of Virginia, Charlottesville, VA 22903, USA |
| 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. |
| Keywords: | Molecular dynamics Simulation Aerosol mass spectroscopy Laser desorption/ionization Two-dimensional amorphous materials |
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