Related papers: Classical molecular dynamics simulations of fusion…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
A 3D Cellular Automaton model developed by the authors to deal with the dynamics of N-body interactions has been adapted to investigate the head-on collision of two identical bound clusters of particles, and the ensuing process of…
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
The radiation-induced fragmentation of the C60 fullerene was investigated by the tight-binding electron-ion dynamics simulations. In intense laser field, the breathing vibrational mode is much more strongly excited than the pentagonal-pinch…
Molecular Dynamics (MD) computer simulations are utilized to better understand the escape of neon from small (N=5) endohedral Ne@C60 clusters. Multiple runs at various temperatures are used to increase the reliability of our statistics. The…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…
In this study we address the question of the thermal description of collisions of classical clusters in the framework of classical N-body dynamics. We compare the results of systems in central collisions and those of thermalised systems…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
Fragmentation dynamics in the Coulomb explosion of hydrocarbons, specifically methane, ethane, propane, and butane, are investigated using time dependent density functional theory (TDDFT) simulations. The goal of this work is to elucidate…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
In the first part of thesis, we shall deal with fragment emission in central collisions studied as a function of beam energy and system mass. Central collisions are also important candidate in view of exploring collective expansion and…
We present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for $C_{60} + C_{60}^+$ collisions. We predict that transient bonds between colliding fullerenes can significantly extend the…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
The fragmentation dynamics of 2,6- and 3,5-difluoroiodobenzene after iodine 4$d$ inner-shell photoionization with soft X-rays are studied using coincident electron and ion momentum imaging. By analyzing the momentum correlation between…
A semi-classical model describing the charge transfer collisions of $C_{60}$ fullerene with different slow ions has been developed to explain available experimental data. This data reveals multiple Breit-Wigner like peaks in the cross…
A six-dimensional parameter space based on high-resolution numerical simulations of isolated binary galaxy collisions has been constructed to investigate the dynamical friction timescales, $\tau_{\rm mer}$, for major mergers. Our…