Leonid V. Zhigilei

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The kinetics and microscopic mechanisms of laser melting and disintegration of thin Ni and Au films irradiated by a short, from 200 fs to 150 ps, laser pulse are investigated in a coupled atomistic-continuum computational model. The model provides a detailed atomic-level description of fast nonequilibrium processes of laser melting and film disintegration(More)
The dependence of the strength of the electron-phonon coupling and the electron heat capacity on the electron temperature is investigated for eight representative metals, Al, Cu, Ag, Au, Ni, Pt, W, and Ti, for the conditions of strong electron-phonon nonequilibrium. These conditions are characteristic of metal targets subjected to energetic ion bombardment(More)
A molecular dynamics model of UV-MALDI including ionization processes is presented. In addition to the previously described breathing sphere approach developed for simulation of laser ablation/desorption of molecular systems, it includes radiative and nonradiative decay, exciton hopping, two pooling processes, and electron capture. The results confirm the(More)
The effect of the initial sample temperature and laser pulse duration on the mechanisms of molecular ejection from an irradiated molecular solid is investigated by largescale molecular dynamics simulations. The results of simulations performed for two initial temperatures are found to be consistent with the notion of two distinct regimes of molecular(More)
In films, mats, buckypaper, and other materials composed of carbon nanotubes (CNTs), individual CNTs are bound together by van der Waals forces and form entangled networks of bundles. Mesoscopic dynamic simulations reproduce the spontaneous self-assembly of CNTs into continuous networks of bundles and reveal that the bending buckling and the length of CNTs(More)
ion reactions by primary radicals, for example: C6H5Cl + •Cl f C6H4Cl• + HCl ∆H°rxn ) from -109.3 to -66.4 kJ/mol Radical-radical recombination reactions, for example: Cl• + •Cl f Cl2 ∆H°rxn ) -239.2 kJ/mol C6H5• + •C6H5 f C12H10 ∆H°rxn ) -564.4 to -478.9 kJ/mol Computer Simulations of Laser Ablation of Molecular Substrates Chemical Reviews, 2003, Vol. 103,(More)
The results of large-scale molecular dynamics simulations demonstrate that the mechanisms responsible for material ejection as well as most of the parameters of the ejection process have a strong dependence on the rate of the laser energy deposition. For longer laser pulses, in the regime of thermal confinement, a phase explosion of the overheated material(More)
A breathing sphere model is developed for molecular dynamics simulations of laser ablation and desorption of organic solids. An approximate representation of the internal molecular motion permits a significant expansion of the time and length scales of the model and still allows one to reproduce a realistic rate of the vibrational relaxation of excited(More)
The physical mechanisms and molecular-level picture of laser-induced material ejection from frozen solutions of polymer molecules in a volatile matrix are investigated in a series of coarse-grained molecular dynamics simulations. The simulations are performed for polymer concentrations up to 6 wt % and laser fluences covering the range from the regime where(More)
A mesoscopic model is developed for static and dynamic simulations of nanomechanics of carbon nanotubes sCNTsd. The model is based on a coarse-grained representation of CNTs as “breathing flexible cylinders” consisting of a variable number of segments. Internal interactions within a CNT are described by a mesoscopic force field designed and parameterized(More)