相关论文: Molecular association at the microscopic level
It is shown that the freezeout parameters estimated in the heavy-ion collisions all are well described by a constant value of the entropy density $s$ divided by $T^3$. The value of $s/T^3$ has been taken from the lattice QCD simulations at…
The hydrogen plasma is studied at temperatures T ~ 10^4 - 10^6 K using the free energy minimization method. A simple analytic free energy model is proposed which is accurate at densities up to 1 g/cc and yields convergent internal partition…
The analytic method for deriving the equation of state of a cell fluid model in the region above the critical temperature ($T \geqslant T_\text{c}$) is elaborated using the renormalization group transformation in the collective variables…
Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
In this paper we revisit the derivation of boundary conditions for the Boltzmann Equation. The interaction between the wall atoms and the gas molecules within a thin surface layer is described by a kinetic equation introduced in [9] and…
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…
The displacement field for three dimensional dynamic elasticity problems in the frequency domain can be decomposed into a sum of a longitudinal and a transversal part known as a Helmholtz decomposition. The Cartesian components of both the…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
We consider an atomic Fermi gas confined in a uniform optical lattice potential, where the atoms can pair into molecules via a magnetic field controlled narrow Feshbach resonance. The phase diagram of the resulting atom-molecule mixture in…
We derive the two-dimensional equation of state for a bosonic system of ultracold atoms interacting with a finite-range effective interaction. Within a functional integration approach, we employ an hydrodynamic parametrization of the…
The formulation of the First and Second Principles of thermodynamics for a particle in contact with a heat bath and submitted to an external force is analyzed, by means of the Boltzmann-Lorentz kinetic equation. The possible definitions of…
We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
A partially miscible binary liquid mixture, composed of A and B particles, is considered theoretically under conditions for which a stable A-rich liquid phase is in thermal equilibrium with the vapor phase. The B-rich liquid is metastable.…
The thermodynamics of the spin-$S$ anisotropic quantum $XXZ$ chain with arbitrary value of $S$ and unitary norm, in the high-temperature regime, is reported. The single-ion anisotropy term and the interaction with an external magnetic field…
The quantum entanglement measure is determined, for the first time, for a collection of spin-1/2 arranged in a infinite chain with finite temperature and applied to a single-crystal \beta-\mathrm{T_eVO_4}. The physical quantity proposed…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…