Related papers: Basic Chemical Models of Nonideal Atomic Plasma
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Physicochemical models can be powerful tools to trace the chemical evolution of a protostellar system and allow to constrain its physical conditions at formation. The aim of this work is to assess whether source-tailored modelling is needed…
Collisional and radiative dynamics of a plasma is exposed by so-called Collisional Radiative Models [1] that simplify the chemical kinetics by quasi-steady state assignment on certain types of particles. The assignment is conventionally…
Analytical equation of state for pure alkali metals (lithium, sodium, potassium, rubidium and cesium) in equilibrium gas phase is proposed. This equation has a simple form, generalizes the equation of state for a perfect gas and is…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
The Standard Model (SM) of particle physics, comprised of the unified electro-weak (EW) and Quantum Chromodynamic (QCD) theories, accurately explains almost all experimental results related to the micro-world, and has made a number of…
Effective thermal masses of bosonic particles in a plasma play an important role in many different phenomena. We compute them in general supersymmetric models at leading order. The origin of different corrections is explicitly shown for the…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Particle physics has evolved a coherent model that characterizes forces and particles at the most elementary level. This Standard Model, built from many theoretical and experimental studies, is in excellent accord with almost all current…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We introduce an infinite particle system dynamics, which includes stochastic chemical kinetics models, the classical Kac model and free space movement. We study energy redistribution between two energy types (kinetic and chemical) in…
We theoretically study mixtures of chemically-interacting particles, which produce or consume a chemical to which they are attracted or repelled, in the most general case of many coexisting species. We find a new class of active phase…
Atom-molecule equilibrium for molecular formation processes is discussed for boson-fermion, fermion-fermion, and boson-boson mixtures of ultracold atomic gases in the framework of quasichemical equilibrium theory. After presentation of the…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
Electrochemical hybrid battery models have major potential to enable advanced physics-based control, diagnostic, and prognostic features for next-generation lithium-ion battery management systems. This is due to the physical significance of…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…
In chemical analysis made by laboratories one has the problem of determining the concentration of a chemical element in a sample. In order to tackle this problem the guide EURACHEM/CITAC recommends the application of the linear calibration…
The non extensive thermodynamics of an ideal gas composed by bosons and/or fermions is derived from its partition function for systems with finite chemical potentials. It is shown that the thermodynamical quantities derived in the present…
Thermodynamics of chemical elements, based on the two-component electron-nuclear plasma model shows that the critical parameters for the liquid-vapor transition are the quantum values for which the classical limit is absent.