相关论文: Molecular association at the microscopic level

We present a mesoscopic model, based on the Boltzmann Equation, for the interaction between a solid wall and a non-ideal fluid. We present an analytic derivation of the contact angle in terms of the surface tension between the liquid-gas,…

Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…

The hydrogen atom as relativistic bound-state system of a proton and an electron in the complex-mass scheme is investigated. Interaction of a proton and an electron in the atom is described by the Lorentz-scalar Coulomb potential; the…

The Statistical Multifragmentation Model is modified to incorporate the Helmholtz free energies calculated in the finite temperature Thomas-Fermi approximation using Skyrme effective interactions. In this formulation, the density of the…

The present knowledge about hadrons produced in relativistic heavy ion collisions is compatible with chemical freeze-out happening when the energy density divided by the particle density reaches the value of 1 GeV. This observation is used…

By using the recently generalized version of Newton Shell Theorem [3] analytical equations are derived to calculate the electric interaction energy between two charged spheres, a small one is located within a larger one, and each sphere is…

We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…

The positivity conditions of the relative entropy between two thermal equilibrium states $\hat{\rho}_1$ and $\hat{\rho}_2$ are used to obtain upper and lower bounds for the subtraction of their entropies, the Helmholtz potential and the…

Analyzing three approximate methods to locate liquid-solid coexistence in simple systems, an observation is made that all of them predict the same functional dependence of the temperature on density at freezing and melting of the…

An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…

In a previous contribution, Phys. Rev. Lett 107, 230601 (2011), we have proposed a method to treat first order phase transitions at low temperatures. It describes arbitrary order parameter through an analytical expression $W$, which depends…

We study fragmentation of small atomistic clusters via molecular dynamics. We calculate the time scales related to fragment formation and emission. We also show that some degree of thermalization is achieved during the expansion process,…

We formulate analytically the reflection of a one dimensional, expanding free wave-packet (wp) from an infinite barrier. Three types of wp's are considered, representing an electron, a molecule and a classical object. We derive a threshold…

Symmetry energy, temperature and density at the time of the intermediate mass fragment formation are determined in a self-consistent manner, using the experimentally reconstructed primary hot isotope yields and anti-symmetrized molecular…

We solve the Schr\"odinger wave equation for the generalized Morse and Cusp molecular potential models. In the limit of high temperature, at first, we need to calculate the canonical partition function which is basically used to study the…

Using the UrQMD/coarse graining approach we explore the kinetic freeze-out stage in central Au + Au collisions at various energies. These studies allow us to obtain detailed information on the thermodynamic properties (e.g. temperature and…

We apply the classical mapping technique developed recently by Dharma-wardana and Perrot for a study of the uniform two-dimensional electron system at arbitrary degeneracy and spin-polarization. Pair distribution functions, structure…

In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…

The mutual neutralization of H^+ and H^- ions at low collision energies is studied by means of a molecular close-coupling approach. All degrees of freedom are treated at the full quantum level taking into account also the identity of the…

We provide a derivation of several classes of boundary conditions for fluids of Korteweg-type using a simple and transparent thermodynamic approach that automatically guarentees that the derived boundary conditions are compatible with the…