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Quantum Molecular Dynamics (QMD) calculations of central collisions between heavy nuclei are used to study fragment production and the creation of collective flow. It is shown that the final phase space distributions are compatible with the…
Fluid-solid reactions exist in many chemical and metallurgical process industries. Several models describe these reactions such as volume reaction model, grain model, random pore model and nucleation model. These models give two nonlinear…
The nuclear physics input used to compute the Monte Carlo reaction rates and probability density functions that are tabulated in the second paper of this series (Paper II) is presented. Specifically, we publish the input files to the Monte…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in…
A recent article (D.A. Brown, et al., Phys. Rev. C98 024616 (2018)) rproposed a modification of the cross section formula used in practical calculations of compound nucleus reactions. We discuss the main concepts and approximations of…
In this work, we investigate the existence of transition state resonances on atom-diatom reactive collisions from a time-dependent perspective, stressing the role of quantum trajectories as a tool to analyze this phenomenon. As it is shown,…
We describe an implementation of a particle physics module available for the PLUTO code, appropriate for the dynamical evolution of a plasma consisting of a thermal fluid and a non-thermal component represented by relativistic charged…
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact…
Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…
In this work, the rate law for inhomogeneous concentration distributions has been formulated, by applying spatial integration over the products of species concentrations. Reaction rates for typical reactions have been investigated by…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
Radiation reaction (but, more generally, fluctuations and dissipation) occurs when a system interacts with a heat bath, a particular case being the interaction of an electron with the radiation field. We have developed a general theory for…
We study a stochastic model of a copolymerization process that has been extensively investigated in the physics literature. The main questions of interest include: (i) what are the criteria for transience, null recurrence, and positive…
The radiative neutron capture reaction rates have been studied at very low energies which are of interest for nuclear astrophysics. The rates for many of these reactions have remained independent of temperature so far. The temperature…
We summarize and to discuss briefly the geometrical practice of modeling attitudes so far popular in treating reaction kinetics of solid-state processes. The model equations existing in the literature have been explored to describe the…