Related papers: Pressure Correction for Solvation Theories
Quantum effects in material systems are often pronounced at low energies and become insignificant at high temperatures. We find that, perhaps counterintuitively, certain quantum effects may follow the opposite route and become sharp when…
In this paper, we address the challenge of accurately calculating droplet/bubble properties (e.g., volume, number) in diffuse-interface two-phase flow simulations. Currently, flood-fill algorithms can truncate a significant portion of the…
We formulate a relativistic hydrodynamic theory for fluids with spin and intrinsic dilation charges. Using an entropy-current analysis, we derive constitutive relations featuring a bulk viscosity and a dilation conductivity governing the…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
An equation of state of the hard sphere fluid which is not analytical at the freezing density is proposed and tested. The nonanalytical term is based on the the classical nucleation theory and is able to capture the observed ``anomalous…
Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
Via a straightforward integration of the Einstein equations with cosmological constant, all static circularly symmetric perfect fluid 2+1 solutions are derived. The structural functions of the metric depend on the energy density, which…
Experimental data on the viscosity and self-diffusion coefficient of two metallic compounds in their fluid phases, i.e. potassium and thallium, are modeled using the translational elastic mode theory which has been successfully applied to…
An alternative way of utilizing the thermodynamic perturbation theory of Wertheim for the development of equations of state for associating fluid models is presented and detailed for water. The approach makes use of general features of the…
The traditional ambiguity about the bulk electrostatic potentials in crystals is due to the conditional convergence of Coulomb series. The classical Ewald approach turns out to be the first one resolving this task as consistent with a…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
In this paper, we present a novel approach to model the fluid/solid interaction forces in a direct solver of the Navier-Stokes equations based on the volume of fluid interface tracking method. The key ingredient of the model is the explicit…
We introduce novel high order well-balanced finite volume methods for the full compressible Euler system with gravity source term. They require no a priori knowledge of the hydrostatic solution which is to be well-balanced and are not…
By means of a relativistic microscopic approach we calculate the expansion velocity of bubbles generated during a first-order electroweak phase transition. In particular, we use the gradient expansion of the Kadanoff-Baym equations to set…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
In this paper we consider a degenerate pseudoparabolic equation for the wetting saturation of an unsaturated two-phase flow in porous media with dynamic capillary pressure-saturation relationship where the relaxation parameter depends on…
The transport of single-phase fluid mixtures in porous media is described by cross-diffusion equations for the mass densities. The equations are obtained in a thermodynamic consistent way from mass balance, Darcy's law, and the van der…
We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…
We use the extension of scaled particle theory (ESPT) presented in the accompanying paper [Stillinger et al. J. Chem. Phys. xxx, xxx (2007)] to calculate numerically pair correlation function of the hard sphere fluid over the density range…