Related papers: Free-energy model for fluid helium at high density
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Using path integral Monte Carlo and density functional molecular dynamics (DFT-MD) simulations, we study the properties of MgSiO$_3$ enstatite in the regime of warm dense matter. We generate a consistent equation of state (EOS) that spans…
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…
Helium ionization plays an important role in the energy balance of the upper chromosphere and transition region. Helium spectral lines are also often used as diagnostics of these regions. We carry out 1D radiation-hydrodynamics simulations…
We present a partial free energy profile for the homogeneous nucleation of ice using an all-atom model of water at low supercooling, at which ice growth dynamics are reasonably accessible to simulation. We demonstrate that the free energy…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
We develop a new dynamical model for high energy heavy-ion collisions in the beam energy region of the highest net-baryon densities on the basis of non-equilibrium microscopic transport model JAM and macroscopic 3+1D hydrodynamics by…
We investigate the evaporation of trace amounts of helium solvated in liquid water using molecular dynamics simulations and theory. Consistent with experimental observations, we find a super-Maxwellian distribution of kinetic energies of…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
In this work we study in a formal way the density dependent hadron field theory at finite temperature for nuclear matter. The thermodynamical potential and related quantities, as energy density and pressure are derived in two different…
The relaxation dynamics of a model fluid of platelike colloidal particles is investigated by means of a phenomenological dynamic density functional theory. The model fluid approximates the particles within the Zwanzig model of restricted…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
We present estimates of the critical properties, thermodynamic functions, and principal shock Hugoniot of hot dense aluminum fluid as predicted from a chemical model for the equation-of-state of hot dense, partially ionized and partially…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
The thermoelectric power S is studied within the one-dimensional Hubbard model using the linear response theory and the numerical exact-diagonalization method for small systems. While both the diagonal and off-diagonal dynamical correlation…
We report the results of the experiment aimed at measuring the mobility of O2- ions in dense argon gas in the temperature range 180 K < T < 300 K. We show that an adequate theoretical description of the data is obtained by using the…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…
We present simulations of cosmic reionization and reheating from $z=18$ to $z=5$, investigating the role of stars (emitting soft UV-photons), nuclear black holes (BHs, with power-law spectra), X-ray binaries (XRBs, with hard X-ray dominated…