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The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
Collisions between hot hydrogen atoms and CO$_2$ play a central role in energy transfer and atmospheric escape in CO$_2$-rich planetary atmospheres. We present quantum mechanical $j_z$-conserving coupled-states calculations of…
For diatomic molecules and chains bound anharmonically by interactions such a the Lennard Jones and Morse potentials, we obtain analytical expressions for thermodynamic observables including the mean bond length, thermally averaged internal…
A polyatomic ideal gas with weak interaction between the translational and internal modes is considered. For the purpose of describing the behavior of such a gas, a Boltzmann equation is proposed in the form that the collision integral is a…
We introduce a new analytical method for studying the open quantum systems problem of a discrete system weakly coupled to an environment of harmonic oscillators. Our approach is based on a phase space representation of the density matrix…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
Our previous molecular dynamic simulation studies of simple two-dimensional (2D) systems \cite{matt_big} suggested that both geometrical defects (localized, large-amplitude deviations from hexagonal ordering) and topological defects…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
Thermal equilibrium rate can play an important role in the energy deposition of beam to the fuel in fast ignition due to high temperature difference between projectile ions and background plasma ions. In this study the temperature…
A simple and computationally efficient parameterization of the deleptonization, the entropy changes, and the neutrino stress is presented for numerical simulations of stellar core collapse. The parameterization of the neutrino physics is…
We report on the existence of temperature induced negative differential conductivity (NDC) for electrons in gaseous nitrogen. The important role of superelastic rotational collisional processes in this phenomenon is highlighted. A model…
The analytical exact iteration method (AEIM) have been used to calculate the N-dimensional radial schrodinger equation with the real part of complex-valued potential and it is generalized to the finite value of anisotropy ({\xi}),…
We present an effective two-channel model for reactive collisions of cold atoms. It augments elastic molecular channels with an irreversible, inelastic loss channel. Scattering is studied with the distorted-wave Born approximation and…
In this article, we have studied the dissociation temperature of 1S and 2S states of heavy quarkonium in the presence of anisotropy and a strong magnetic field background using the dissociation energy criterion. We utilized the…
We solve the hydrodynamic-ballistic equations of motion for a one-dimensional time-dependent Thomas-Fermi model of Cl_2 exposed to an intense subpicosecond laser field, and observe simultaneous multielectron ionization and molecular…
Emission of two neutrons or two protons in reactions and decays is often discussed in terms of "dineutron" or "diproton" emission. The discussion often leans intuitively on something described by Migdal-Watson approximation. In this work we…
Plasma-molecular interactions generate molecular ions which react with the plasma and contribute to detachment through molecular activated recombination (MAR), reducing the ion target flux, and molecular activated dissociation (MAD), both…
We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is…
A direct numerical algorithm for solving the time-nonlocal non-Markovian master equation in the second Born approximation is introduced and the range of utility of this approximation, and of the Markov approximation, is analyzed for the…
We study the thermal and mechanical behavior of DNA denaturation in the frame of the mesoscopic Peyrard- Bishop-Dauxois model with the inclusion of solvent interaction. By analyzing the melting transition of a homogeneous A-T sequence, we…