Related papers: Ionisation Calculations using Classical Molecular …
The new statistical approach for calculation of radiation processes with heavy multielectron ions in plasma is developed. The method consists in consideration of atomic structure as a condensed medium, characterized by the spectrum of…
In this paper we study the ionization rate and the Stark shift of a one-dimensional model of the H$_{2}^{+}$ ion. The finding of these two quantities is reduced to the solutions of a complex eigenvalue problem. We solve this problem both…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
The dynamical evolution of hot optically thin plasmas in the ISM crucially depends on the heating and cooling processes. It is essential to realize that all physical processes that contribute operate on different time scales. In particular…
Atmospheric pressure helium plasmas are investigated through molecular dynamics simulations at room temperature (300 K) for various ionization fractions ($\chi_i = 10^{-1} - 10^{-5}$) in the strongly coupled regime (ion coupling parameter,…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
We present new results on the ionization by electron impacts in a dense plasma. We are interested in the density effect known as the ionization potential depression and in its role in atomic structure. Rather than using the well-known…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
The temperature dependence of rates of electron impact ionization and two electrons recombination are calculated using Wannier cross section of electron impact ionization of neutral hydrogen atom. Entropy production and power dissipation…
The polytropic (adiabatic) index for pure hydrogen plasma is analytically calculated as function of reciprocal temperature and degree of ionization. Additionally, the polytropic index is graphically represented as a function of temperature…
We calculate the equation of state of dense hydrogen within the chemical picture. Fluid variational theory is generalized for a multi-component system of molecules, atoms, electrons, and protons. Chemical equilibrium is supposed for the…
Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the…
Within the problem of the finding of the mean potential energy of the charged particle in the plasma in this work a classification of physical systems (electrolytes, dusty plasmas, plasmas) is made based on consideration, or lack thereof,…
We perform microscopic simulations of the thermal relaxation of warm neutral plasmas of astrophysical importance. Using Molecular Dynamics we study the thermal relaxation of a hot neutral fluid of finite-size neutron-rich ions kept in a…
The pedagogic two stste system of the ammonia molecule is used to illustrate the phenomenon of environment induced molecular localization in pyramidal molecules. A semiclassical model is used to describe a gas of pyramidal molecules…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…