Related papers: A first principles simulation of rigid water
Dispersion of low-density rigid particles with complex geometries is ubiquitous in both natural and industrial environments. We show that while explicit methods for coupling the incompressible Navier-Stokes equations and Newton's equations…
We have employed the multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid in which the suspended particles can have various sizes and different permittivites. The point-dipole (PD)…
We present a new Monte Carlo method to calculate Casimir forces acting on objects in a near-critical fluid, considering the two basic cases of a wall and a sphere embedded in a two-dimensional Ising medium. During the simulation, the…
To simulate CO$_{2,g}$-water flow in tank experiments, subject to viscous, gravitational and capillary forces as well as the dissolution of this gas (CO$_{2,aq}$), we constructed a simple pseudo black-oil model. Simple PVT correlations were…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We study by Monte Carlo simulations a coarse-grained model of a water layer confined in a fixed disordered matrix of hydrophobic nanoparticles at different particle concentrations c. For c=0 (bulk water) we find a first order liquid-liquid…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
The theoretical investigations on electrorheological (ER) fluids are usually concentrated on monodisperse systems. Real ER fluids must be polydisperse in nature, i.e., the suspended particles can have various sizes and/or different…
In this work we analyze the stability and convergence properties of a loosely-coupled scheme, called the kinematically coupled scheme, and its extensions for the interaction between an incompressible, viscous fluid and a thin, elastic…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
Soft solids in fluids find wide range of applications in science and engineering, especially in the study of biological tissues and membranes. In this study, an Eulerian finite volume approach has been developed to simulate fully resolved…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insights into the interfacial dissipation processes. Most MD…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
We present a novel method for guaranteeing linear momentum in learned physics simulations. Unlike existing methods, we enforce conservation of momentum with a hard constraint, which we realize via antisymmetrical continuous convolutional…