Computer Simulations of Laser Ablation of Molecular Substrates

Contents I. Introduction 321 II. Computational Methods for Laser Ablation of Molecular Systems 323 A. Atomic-Level Simulations 324 B. Mesoscopic Breathing Sphere model 325 C. Photochemistry 326 D. Pressure Waves and Dynamic Boundary Condition 327 E. Direct Simulation Monte Carlo Method for Simulation of the Plume Expansion 329 III. Mechanisms of Laser Ablation 330 A. Desorption 330 B. Overheating and Phase Explosion 331 C. Photomechanical Effects 334 D. Photochemical Effects 336 E. Dependence on the Irradiation Parameters 338 1. Laser Fluence 338 2. Pulse Duration 338 3. Initial Temperature of the Sample 339 IV. Dynamics of the Plume Formation and Parameters of the Ablation Plume 339 V. Laser-Induced Pressure Waves 342 VI. DSMC Simulation of the Ablation Plume Expansion 343 VII. Summary 345 VIII. Acknowledgment 346 IX. References 346 I. Introduction Laser ablation of molecular systems constitutes a basis for a diverse range of well-established applications, from matrix ass