Related papers: Pressure Correction for Solvation Theories
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…
A hard sphere fluid confined by hard, structureless, and parallel walls is investigated using a certain version of weighted density functional theory. The density profile, the excess coverage, the finite size contribution to the free…
In this paper, a formalism for the activation volume of glass forming materials is suggested. An isothermal equation of state for the activation volume is formulated, which is extended to a generalized equation of state that describes the…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by…
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere fluid at a planar…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
Flow-reaction forces acting in hydraulic valves have been studied for many decades. Despite this, they are difficult to account for due to the complexities of the jet flow. This paper focuses only on the reduction, also referred to as…
The fourth-gradient model for fluids-associated with an extended molecular mean-field theory of capillarity-is considered. By producing fluctuations of density near the critical point like in computational molecular dynamics, the model is…
Smoothed particle hydrodynamics (SPH) has been extensively studied in computer graphics to animate fluids with versatile effects. However, SPH still suffers from two numerical difficulties: the particle deficiency problem, which will…
The well-known Wall theorem states a simple and precise relation among temperature, pressure and density of a fluid at contact with a confining hard wall in thermodynamic equilibrium. In this Letter we develop an extension of the Wall…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
This is the first in a series of papers where we study the dynamics of a bubble wall beyond usual approximations, such as the assumptions of spherical bubbles and infinitely thin walls. In this paper, we consider a vacuum phase transition.…
We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model fluids with excluded volume effects. This is achieved through the use of biased stochastic multi-particle collisions which…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
We show that when the thermal wavelength is comparable to the spatial size of a system, thermodynamic observables like Pressure and Volume have quantum fluctuations that cannot be ignored. They are now represented by operators; conventional…
We analyse and improve the volume-penalty method, a simple and versatile way to model objects in fluid flows. The volume-penalty method is a kind of fictitious-domain method that approximates no-slip boundary conditions with rapid linear…