Related papers: Pressure Profile Calculation with Mesh Ewald Metho…
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged…
Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has been limited to systems with pairwise interactions between the…
The paper is devoted to two-phase flow simulations and investigates the ability of a diffusive interface Cahn-Hilliard Volume-of-Fluid model to capture the dynamics of the air-sea interface at geophysically relevant Reynolds numbers. It…
Applied problems of oil and gas recovery are studied numerically using the mathematical models of multiphase fluid flows in porous media. The basic model includes the continuity equations and the Darcy laws for each phase, as well as the…
Spatial profiles of the pressure have been measured in atomic Fermi gases with primarily 2D kinematics. The in-plane motion of the particles is confined by a gaussian-shape potential. The two-component deeply-degenerate Fermi gases are…
A computationally efficient method to calculate the capillary pressure-saturation relations of immiscible multiphase flow on two-dimensional pore morphologies is presented here. The method is an extension of the Pore Morphology Method that…
In this note, we address some issues concerning the accurate pressure calculation of Coulomb systems with periodic boundary conditions. First, we prove that the formulas for the excess part of the pressure with Ewald summation also reduce…
An approximate method to compute mean velocity profiles in turbulent flows is developed. This approach is based on the equation connecting the Reynolds stress and mean velocity. By using the measured values of pressure drop and average…
The properties of the interface in a phase-separated solution of polymers with different degrees of polymerization and Kuhn segment lengths are calculated. The starting point is the planar interface, the profile of which is calculated in…
We present a large-scale molecular dynamics study of nematic-paranematic interfaces under shear. We use a model of soft repulsive ellipsoidal particles with well-known equilibrium properties, and consider interfaces which are oriented…
We present the first calculations of the pressure tensor profile in the vicinity of the planar interface between isotropic liquid and nematic liquid crystal, using Onsager's density functional theory and computer simulation. When the liquid…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
The water entry of a wedge has become a model test in marine and naval engineering research. Wagner theory, originating in 1932, predicts impact pressures, and accounts for contributions to the total pressure arising from various flow…
The local pressure tensor is non-unique, a fact which has generated confusion and debate in the seventy years since the seminal work by Irving Kirkwood. This non-uniqueness is normally attributed to the interaction path between molecules,…
Stress, or pressure, is a central quantity in engineering and remains vital in molecular modelling. However, the commonly used virial stress tensor is invalid for an inhomogeneous fluid, which is essential in fluid dynamics and…
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…
In this paper, we introduce an interfacial profile-preserving approach for phase field modeling for simulating incompressible two-phase flows. While the advective Cahn-Hilliard equation effectively captures the topological evolution of…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
This study presents a novel pressure-based methodology for the efficient numerical solution of a four-equation two-phase diffuse interface model. The proposed methodology has the potential to simulate low-Mach flows with mass transfer. In…
Performing geometry-resolved simulations of flows over rough and porous walls is highly expensive due to their multiscale characteristics. Effective models that circumvent this difficulty are often used to investigate the interaction…