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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…
Relativistic molecular dynamics are described in ultra-high temperature and MeV energy behaviors. In strongly-coupled systems, the Coulomb electrostatic field is collected in the infinite space, and the electromagnetic fields are added in…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…
Dynamic Hubbard models describe the fact that the wavefunction of an electron in an atomic orbital expands when a second electron occupies the orbital. These models give rise to superconductivity driven by lowering of kinetic energy when…
The cosmic evolution of the chemical elements from the Big Bang to the present time is driven by nuclear fusion reactions inside stars and stellar explosions. A cycle of matter recurrently re-processes metal-enriched stellar ejecta into the…
We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are…
Breakup reactions of loosely-bound nuclei are often used to extract structure and/or astrophysical information. Here we compare three non-perturbative reaction theories often used when analyzing breakup experiments, namely the continuum…
We present here the first results of two-dimensional hydrodynamical simulations of the neutrino-heating phase in the collapsed core of a 15 solar mass star, where the neutrino transport is treated with a variable Eddington factor method for…
We apply an ad hoc model for dynamical ignition in three-dimensional numerical simulations of thermonuclear supernovae assuming pure deflagrations. The model makes use of the statistical description of temperature fluctuations in the…
The dinuclear system model incorporates several essential input physical quantities, including nuclear mass, fission barrier, shell correction energy, level density parameter, and shell damping factor, etc., which are derived from diverse…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The very early stage of the coalescence of two nuclei is studied and used to estimate the nuclear viscosity. The time evolution of the neck region has been simulated by the unified Langevin equation method, which is used in the analysis of…
Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long timescale processes. Typically, rare event acceleration methods…
Although numerous investigations reveal the gas physisorption characteristics of porous materials and a variety of theories have also established to describe gas physisorption during the past century, the essence of physisorption behavior…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
We present a model for weak CC induced nuclear reactions at energies of interest for current and future neutrino oscillation experiments. This model is a natural extension of the work of Refs.[1,2], where the QE contribution to the…