Related papers: Towards a density functional description of liquid…
A continuous surface wetting transition, pinned to a solid/liquid/liquid/vapor tetra coexistence point, is studied by x-ray reflectivity in liquid Ga-Bi binary alloys. The short-range surface potential is determined from the measured…
The discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is challenging due to conventional order parameters assuming…
The reported research work presents numerical studies validated by experimental results of a flat micro heat pipe with sintered copper wick structure. The objectives of this project are to produce and demonstrate the efficiency of the…
We report laboratory measurements of the absorption coefficient of solid para-H2, within the wavelength range from 1 to 16.7 micron, at high spectral resolution. In addition to the narrow rovibrational lines of H2 which are familiar from…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We present a theoretical and computational model for the behavior of a porous solid undergoing two interdependent processes, the finite deformation of a solid and species migration through the solid, which are distinct in bulk and on…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
For well-stirred multiphase fluid systems the mean interface area per unit volume, or "specific interface area" $S_V$, is a significant characteristic of the system state. In particular, it is important for the dynamics of systems of…
We study a one dimensional model for two-phase flows in heterogeneous media, in which the capillary pressure functions can be discontinuous with respect to space. We first give a model, leading to a system of degenerated non-linear…
Quasi-one-dimensional lattice systems such as flux ladders with artificial gauge fields host rich quantum-phase diagrams that have attracted great interest. However, so far, most of the work on these systems has concentrated on…
We study finite-temperature phase transitions in a two-dimensional boson Hubbard model with zero-point quantum fluctuations via Monte Carlo simulations of quantum rotor model, and construct the corresponding phase diagram. Compressibility…
The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
New thickness and shape parameters for describing the thermal boundary layer formed by 2-D fluid flow along a heated (cooled) wall are presented. The parameters are based on probability distribution function methodology in which the thermal…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
We propose a formalization for dissipative fluids with interfaces in an inhomogeneous temperature field from the viewpoint of a variational principle. Generally, the Lagrangian of a fluid is given by the kinetic energy density minus the…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
A versatile new approach for calculating the depletion potential in a hard sphere mixture is presented. This is valid for any number of components and for arbitrary densities. We describe two different routes to the depletion potential for…
This study deals with a simple pure fluid whose temperature is slightly below its critical temperature and whose density is nearly critical, so that the gas and liquid phases coexist. Under equilibrium conditions, such a liquid completely…