Related papers: Basic Chemical Models of Nonideal Atomic Plasma
The predictive capability of a plasma discharge model depends on accurate representations of electron-impact collision cross sections, which determine the key reaction rates and transport properties of the plasma. Although many cross…
Mathematical models are increasingly being used to understand complex biochemical systems, to analyze experimental data and make predictions about unobserved quantities. However, we rarely know how robust our conclusions are with respect to…
This paper presents the basic concept of various plasma diagnostics used for the study of plasma characteristics in different plasma experiments ranging from low temperature to high energy density plasma.
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
We present a simple, analytic model for pump-probe spectroscopy in dilute atomic gases. Our model treats multilevel atoms, takes several broadening mechanisms into account and, with no free parameters, shows excellent agreement with…
Starting from first principles quantum kinetic theory for ideal plasmas with exchange effects, the quantum hydrodynamic equations are derived taking moments of the corresponding exchange-Vlasov equation. The case of an electron-ion plasma…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
We present a parameterized analytical model of alchemical molecular binding. The model describes accurately the free energy profiles of linear single-decoupling alchemical binding free energy calculations. The parameters of the model, which…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
A theoretical framework is presented which allows to quantitatively predict the final stationary state achieved by a non-neutral plasma during a process of collisionless relaxation. As a specific application, the theory is used to study…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
Classical thermodynamics is built with the concept of equilibrium states. However, it is less clear how equilibrium thermodynamics emerges through the dynamics that follows the principle of quantum mechanics. In this paper, we develop a…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
Bayesian optimal design is considered for experiments where the response distribution depends on the solution to a system of non-linear ordinary differential equations. The motivation is an experiment to estimate parameters in the equations…
A long-standing debate in the literature about the kinetic form of the Bohm criterion is resolved for plasmas with single positive ion species when transport is dominated by charge exchange collisions. The solution of the Boltzmann equation…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
Automation is becoming ubiquitous in all laboratory activities, leading towards precisely defined and codified laboratory protocols. However, the integration between laboratory protocols and mathematical models is still lacking. Models…