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Thermal Ablation Photochemical Ablation Coarse Grained Models
Computer Simulation of Laser Ablation
moving gif animation of a MD simulation of laset ablation

The interaction of laser pulses with organic matter leading to massive material removal (ablation) from a target is a subject of scientific as well as applied interest.  Important applications include laser surgery, matrix-assisted laser desorption/ionization (MALDI) of biomolecules for mass - spectrometric investigations and surface microfabrication of polymer thin films.  We have developed mesoscopic molecular level models for computer simulation of laser ablation of organic solids.

Two recent review articles have appeared, Pubs 218 and 235. More information on the photochemical ablation studies and our coarse-grained mesoscopic models are on the appropriate pages linked above.

Go to Laser Ablation Publications

Microscopic mechanisms of laser ablation
The microscopic mechanisms of laser ablation are delineated.  The laser induced pressure buildup and the phase explosion due to overheating of the irradiated material are identified as the key processes that determine the dynamics of laser ablation. Fig. 1 (13K), Refs. 164, 167, 181, 196 and 218.
Analyte molecules in MALDI

Photochemical fragmentation mechanism
In this simulation the breathing sphere model is enhanced allowing the photon absorption event to break a bond in the molecule and then have subsequent abstraction and recombination reactions. The initial system to model is chlorobenzene which is chosen because of simplicity of its fragmentation.
Methodology Advances

Spatially localized absorbers and aerosol particles

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Laser Ablation Publications:

251.

Theoretical investigation of laser pulse width dependence in thermal confinement regime, Y. G. Yingling, P. F. Conforti, and B.J. Garrison, COLA '03 Proceedings, Appl. Phys. A, in press [full article - PDF]

249.

Coarse Grained Chemical Reaction Model, Y. G. Yingling and B.J. Garrison, J. Phys. Chem. B, Feature Article, 108, 1815-1821 (2004).[full article - PDF]

248.

Evolution of a plume in laser ablation: dependence on the spot size, M. I. Zeifman, B. J. Garrison,and L. V. Zhigilei, Proceedings of the 36th AIAA Thermophysics Conference,AIAA Paper 2003-3493, (2003).[full article - PDF]

247.

The limit of overheating and the threshold behavior in laser ablation, B. J. Garrison,T. E. Itina, and L. V. Zhigilei, Physical Review E, 68, 041501-1 to 041501-4 (2003).[full article - PDF]

241.

Substrate-assisted Laser-initiated Ejection of Proteins Embedded in Water Films, Y. Dou, N. Winograd, B. J. Garrison and L. V. Zhigilei, Journal of Physical Chemistry B, 107, 2362-2365 (2003).[full article - PDF]

239.

A Hybrid MD-DSMC Model of Picosecond Laser Ablation and Desorption, M. I. Zeifman, B. J. Garrison and L. V. Zhigilei, AIP Conference Proceedings, 23rd International Symposium on Rarefied Gas Dynamics, ed. A. D. Ketsdever and E. P. Muntz, 939-946 (2003).[full article - PDF]

238.

Photochemical ablation of organic solids, Y. G. Yingling and B.J. Garrison, Nucl. Instrum. Methods B, 203, 188-194 (2003).[full article - PDF]

235.

Computer Simulation of Laser Ablation of Molecular Substrates, L. V. Zhigilei, E. Leveugle, B. J. Garrison, Y. G. Yingling, and M. I. Zeifman, Chemical Reviews, 103, 321-348 (2003).[full article - PDF]

234.

Photochemical induced effects in material ejection in laser ablation, Y. G. Yingling and B. J. Garrison, Chem. Phys. Lett., 364, 237-243 (2002).[full article - PDF]

233.

Direct Simulation Monte Carlo Calculation: Strategies for Using Complex Initial Conditions, M. I. Zeifman, B. J. Garrison, and L. V. Zhigilei, MRS Proceedings, 731, W3.8.1-W3.8.6 (2002).[full article - PDF]

231.

Combined Molecular Dynamics - Direct Simulation Monte Carlo Computational Simulation of Laser Ablation Plume Evolution, M. Zeifman, B. J. Garrison, and L. V. Zhigilei, Journal of Applied Physics, 92, 2181-2193 (2002).[full article - PDF]

226.

Big Molecule Ejection - SIMS vs. MALDI, B. J. Garrison, A. Delcorte, L. V. Zhigilei, T. E. Itina, K. D. Krantzman, Y. G. Yingling, C. M. McQuaw, E. J. Smiley and N. Winograd, SIMS-XIII Proceedings, Appl. Surf. Sci., 203-204, 69-71 (2003).[full article - PDF]

224.

Multiscale Simulation of Laser Ablation of Organic Solids: Evolution of the Plume, M. I. Zeifman, B. J. Garrison, L. V. Zhigilei, Appl. Surf. Sci., COLA'01 Proceedings, 197-198, 27-34 (2002).[full article - PDF]

221.

Pressure-transmitting boundary conditions for molecular-dynamics simulations, C. Schaefer, H. M. Urbassek, L. V. Zhigilei and B. J. Garrison, Computational Materials Science, 24, 421-429 (2002).[full article - PDF]

219.

Microscopic mechanisms of matrix assisted laser desorption of analyte molecules: Insights from molecular dynamics simulation, T. E. Itina, L. V. Zhigilei and B. J. Garrison, J. Phys. Chem B, 106, 303-310 (2002).[full article - PDF]

218.

MD Simulations of MALDesorption - Connections to Experiment, L. V. Zhigilei, Y. G. Yingling, T. E. Itina, T. A. Schoolcraft and B. J. Garrison, Int. J. Mass Spectrom. Ion Processes, Franz Hillenkamp, special issue, 226, 85-106 (2003).[full article - PDF]

216.

Laser Expulsion of an Organic Molecular Nano-jet from a Confined Domain onto a Polymer Surface, M. Goto, L. V. Zhigilei, J. Hobley, M. Kishimoto, B. J. Garrison and H. Fukumura, J. Appl. Phys.,90, 4755-4760 (2001).[full article - PDF]

215.

The role of inertial and spatial confinement in laser interaction with organic materials, L. V. Zhigilei, B. J. Garrison, M. Goto, J. Hobley, M. Kishimoto, H. Fukumura and A. G. Zhidkov, Proceedings of the 5th World Conference on Systemics, Cybernetics and Informatics,(Institute of Informatics, Orlando, Florida), 215-220 (2001)[full article - PDF]

213.

The Role of the Photochemical Fragmentation in Laser Ablation, Y. G. Yingling, L. V. Zhigilei and B. J. Garrison, J. Photochemistry and Photobiology A: Chemistry, 145, 173-181 (2001).[full article - PDF]

211.

Explosive Boiling of Water Films Adjacent to Heated Surfaces: A Microscopic Description, Y. S. Dou, L. V. Zhigilei, N. Winograd, and B. J. Garrison, J. Phys. Chem. A, Zeitschrift for William H. Miller Issue, 105, 2748-2755 (2001).[full article - PDF]

210.

Laser Ablation of Bi-component Systems: A Probe of Molecular Ejection Mechanisms, Y. G. Yingling, L. V. Zhigilei, B. J. Garrison, A. Koubenakis, J. Labrakis, and S. Georgiou, Appl. Phys. Lett., 78, 1631-1633 (2001).[full article - PDF]

209.

Molecular Dynamics Simulations of Laser Disintegration of Aerosol Particles, T. A. Schoolcraft, G. S. Constable, L. V. Zhigilei, and B. J. Garrison, Anal. Chem., Accelerated Article, 72, 5143-5150 (2000). [full article - PDF]

207.

Thickness Effects of Water Overlayer on its Explosive Evaporation at Heated Metal Surfaces, Y. Dou, L. V. Zhigilei, Z. Postawa, N. Winograd, and B. J. Garrison, Nucl. Instrum. Methods Phys. Research B, 180, 105-111 (2001).[full article - PDF]

205.

Photochemical Fragmentation Processes in Laser Ablation of Organic Solids, Y. G. Yingling, L. V. Zhigilei, and B. J. Garrison, Nucl. Instrum. Methods Phys. Research B, 180, 171-175 (2001).[full article - PDF]

204.

Matrix assisted pulsed laser evaporation of polymeric materials: molecular dynamics simulation, T. E. Itina, L. V. Zhigilei, and B. J. Garrison, Nucl. Instrum. Methods Phys. Research B, 180, 238-244 (2001).[full article - PDF]

202.

Laser ablation in a model two-phase system, G. J. Williams, L. V. Zhigilei, and B. J. Garrison, Nucl. Instrum. Methods Phys. Research B, 180, 209-215 (2001).[full article - PDF]

201.

Molecular Dynamics Simulations of Laser Disintegration of Amorphous Aerosol Particles with Spatially Nonuniform Absorption, T. A. Schoolcraft, G. S. Constable, B. Jackson, L. V. Zhigilei, and B. J. Garrison, Nucl. Instrum. Methods Phys. Research B, 180, 245-250 (2001).[full article - PDF]

196.

Microscopic Mechanisms of Laser Ablation of Organic Solids in the Thermal and Stress Confinement Irradiation Regimes, L. V. Zhigilei and Barbara J. Garrison, Journal of Applied Physics, 88, 1281-1298 (2000). [full article - PDF]

193.

Mechanisms of Laser Ablation from Molecular Dynamics Simulations: Dependence on the Initial Temperature and Pulse Duration, L. V. Zhigilei and B. J. Garrison, Appl. Phys. A, 69, S75-S80 (1999). [full article - PDF]

188.

Mesoscopic Breathing Sphere Model for Computer Simulation of Laser Ablation and Damage, L. V. Zhigilei and B.J. Garrison, Proceedings of Int'l Conf. On Modeling and Sim. Of Microsystems, Semi-conductors, Sensors and Actuators, MSM '99, 138-141 (1999). [full article - PDF]

186.

Phase Transition at Low Fluences in Laser Desorption of Organic Solids: A Molecular Dynamics Study, P. B. S. Kodali, L. V. Zhigilei and B. J. Garrison, Nucl. Intrum. Methods Phys. Research B, 153, 167-171 (1999). [full article - PDF]

182.

Pressure Waves in Microscopic Simulations of Laser Ablation, L. V. Zhigilei, B. J. Garrison, Multiscale Modelling of Materials, edited by T. Diaz de la Rubia, T. Kaxiras, V. Bulatov, N. M. Ghoniem, and R. Phillips, 491-496 (1999). [full article -PDF]

181.

Molecular Dynamics Simulation Study of the Fluence Dependence of Yield and Plume Composition in Laser Desorption and Ablation, L. V. Zhigilei and B. J. Garrison, Appl. Phys. Lett. 74, 1341-1343 (1999). [full article - PDF]

180.

A Combined Molecular Dynamics and Finite Element Method Technique Applied to Laser Induced Pressure Wave Propagation, J. A. Smirnova, L. V. Zhigilei, B. J. Garrison, Computer Physics Communications, 118, 11-16 (1999). [full article - PDF]

176.

Velocity Distributions of Analyte Molecules in Matrix-Assisted Laser Desorption from Computer Simulations, L. V. Zhigilei and B. J. Garrison, Rapid Commun. Mass Spectrom. 12, 1273-1277 (1998). [full article - PDF]

175.

A Microscopic View of Laser Ablation, L. V. Zhigilei, P. B. S. Kodali and B. J. Garrison, J. Phys. Chem. B, Feature Article, 102, 2845-2853 (1998). [full article - PDF]

173.

Microscopic Simulation of Short Pulse Laser Damage of Melanin Particles, L. V. Zhigilei, B. J. Garrison, Laser-Tissue Interaction IX, S. L. Jacques, Editor, Proc. SPIE 3254, 135-143 (1998). [full article - PDF]

172.

Computer Simulation Study of Damage and Ablation of Submicron Particles from Short Pulse Laser Irradiation, L. V. Zhigilei and B. J. Garrison, Appl. Surf. Sci., 127, 142-150 (1998). [full article - PDF]

168.

Velocity Distributions of Molecules Ejected in Laser Ablation, L. Zhigilei and B. J. Garrison, Appl. Phys. Lett. 71 551-553 (1997). [full article - PDF]

167.

On the Threshold Behavior in the Laser Ablation of Organic Solids, L. V. Zhigilei, P. B. S. Kodali and B. J. Garrison, Chem. Phys. Lett., 276, 269-273 (1997). [full article - PDF]

164.

Molecular Dynamics Model for Laser Ablation of Organic Solids, L. V. Zhigilei, P. B. S. Kodali and B. J. Garrison, J. Phys. Chem. B 101, 2028-2037 (1997). [full article - PDF]

62.

Ablative Photodecomposition of Polymers, B. J. Garrison and R. Srinivasan, J. Vac. Sci. Technol. A3, 746-748 (1985).[full article - PDF]

60.

Laser Ablation of Organic Polymers: Microscopic Models for Photochemical and Thermal Processes, B. J. Garrison and R. Srinivasan, J. Appl. Phys. 57, 2909-2914 (1985).[full article - PDF]

52.

A Microscopic Model for the Ablative Photodecomposition of Polymers by Far-Ultraviolet Radiation (193 nm), B. J. Garrison and R. Srinivasan, Appl. Phys. Lett. 44, 849-851 (1984).[full article - PDF]


Leonid V. Zhigilei and Yaroslava G. Yingling - / Last updated (bjg) - December 20, 2003