相关论文: Molecular association at the microscopic level

Applying Gibb's geometrical methods to the thermodynamics of H-plasmas we explore the landscape of the free energy as a function of the degrees of ionization and dissociation. Several approximations for the free energy are discussed. We…

Employing one plus two-body random matrix ensembles for bosons, temperature and entropy are calculated, using different definitions, as a function of the two-body interaction strength \lambda for a system with 10 bosons (m=10) in five…

Degenerate Fermi gases of atoms near a Feshbach resonance show universal thermodynamic properties, which are here calculated with the geometry of thermodynamics, and the thermodynamic curvature $R$. Unitary thermodynamics is expressed as…

We calculate the binding energy of two atoms interacting near a Feshbach resonance in the presence of a 1D periodic potential. The critical value of the scattering length needed to produce a molecule as well as the value of the molecular…

Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…

We evaluate the grand potential of a cluster of two molecular species, equivalent to its free energy of formation from a binary vapour phase, using a nonequilibrium molecular dynamics technique where guide particles, each tethered to a…

The empirical formula of Timmermanns connecting the density of the crystal at zero absolute temperature with the parameters of the critical point of the gas-liquid phase transition is derived theoretically from the Van der Waals equation of…

A structure of spherical white dwarfs is calculated for a non-zero temperature. It is shown that the thermodynamical stability of the white dwarf stars can be described naturally within the concept of the Helmholtz free energy of the…

The binary additive hard-sphere mixtures have been studied by the Ornstein-Zernike integral equation coupled with the Martynov-Sarkisov (MS) closure approximation. Virial equation of state is computed in the MS approximation. The excess…

Quantum mechanical scalar particle with polarizability is considered in the presence of the Coulomb field. Separation of variables is performed with the use of Wigner $D$-functions, the radial system of 15 equations is reduced to a single…

For central collisions of $^{40}$Ca $+ ^{40}$Ca at 35 MeV/nucleon, the density and temperature of a fragmenting source have been evaluated in a self-consistent manner using the ratio of the symmetry energy coefficient relative to the…

In the first part of the paper, we introduce the concept of observable quantities associated with a macroinstrument measuring the density and temperature and with a microinstrument determining the radius of a molecule and its free path…

The chemical freeze-out parameters in central nucleus-nucleus collisions are extracted consistently from hadron yield data within the quantum van der Waals (QvdW) hadron resonance gas model. The beam energy dependences for skewness and…

We study the phenomenon of grain-boundary premelting for temperatures below the melting point in the phase-field crystal model of a pure material with hexagonal ordering in two dimensions. We investigate the structures of symmetric tilt…

Earlier it has been supposed that energy of molecules depends on interatomic distance according to the curve 1, Fig. 1. However, dissociation of molecules (for example, Te2=2Te) often is a chemical reaction. According to chemical kinetics,…

We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…

Accurate modeling of physical and chemical processes in the interstellar medium requires detailed knowledge of how atoms and molecule adsorb on dust grains. However, the sticking coefficient, a number between 0 and 1 that measures the first…

The melting of a Wigner Crystal of electrons placed into a host polar material is examined as a function of the density and the temperature. When the coupling to the longitudinal optical modes of the host medium is turned on, the WC is…

Transfer-matrix methods are used to calculate spin-spin correlation functions ($G$), Helmholtz free energies ($f$) and magnetizations ($m$) in the two-dimensional random-field Ising model close to the zero-field bulk critical temperature…

The air density on earth decays as a function of altitude $z$ approximately according to an $\exp(-w\,z/\theta)$-law, where $w$ denotes the weight of a nitrogen molecule and $\theta=\kB T$ where $k_B$ is a constant and $T$ the thermodynamic…