相关论文: Towards a density functional description of liquid…
We analyze within mean-field theory as well as numerically a KPZ equation that describes nonequilibrium wetting. Both complete and critical wettitng transitions were found and characterized in detail. For one-dimensional substrates the…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…
In the framework of irreversible thermodynamics, we studied the transport properties of QGP. Shear viscosity and non-equilibrium entropy density related to viscous process at finite density has been investigated in weakly coupled limit by…
We aim at understanding transport in porous materials including regions with both high and low diffusivities. For such scenarios, the transport becomes structured (here: {\em micro-macro}). The geometry we have in mind includes regions of…
The authors present a study of the non equilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…
We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not…
We study the equilibrium of a liquid film on an attractive spherical substrate for an intermolecular interaction model exhibiting both fluid-fluid and fluid-wall long-range forces. We first reexamine the wetting properties of the model in…
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated…
Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by MC simulations of isotherms of density fluctuation restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple…
A convergent approximation is proposed for a mean field density-density correlation function in a system with a two-phase interface. It is based on a fourth-order expansion of the Hamiltonian in terms of fluctuations around the equilibrium…
We construct a phase field model including hydrodynamics and elasticity in one-component systems. It can be used to investigate solid-liquid and liquid-liquid phase transitions. Upon first-order phase transition, a velocity field is induced…
We consider a general energy functional for phase coexistence models, which comprises the case of Banach norms in the gradient term plus a double-well potential. We establish density estimates for $Q$-minima. Namely, the state parameters…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
Many-body interactions can play a relevant role in water properties. Here we study by Monte Carlo simulations a coarse-grained model for bulk water that includes many-body interactions associated to water cooperativity. The model is…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
We study volume transition phenomenon in hydrogels within the framework of Flory-Rehner thermodynamic modelling; we show that starting from different models for the Flory parameter different conclusions can be achieved, in terms of…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
The paper is devoted to the homogenization of porous piezoelectric materials saturated by electrically inert fluid. The solid part of a representative volume element consists of the piezoelectric skeleton with embedded conductors. The pore…