Related papers: A first principles simulation of rigid water
A new closed virial equation of state of hard-sphere fluids is proposed which reproduces the calculated or estimated values of the first sixteen virial coefficients at the same time as giving very good accuracy when compared with computer…
We introduce a novel approach to simulate the interaction between fluids and thin elastic solids without any penetration. Our approach is centered around an optimization system augmented with barriers, which aims to find a configuration…
The aim of this paper is to discuss several aspects of connections between the p-Laplacian and mathematical models in hydrology. At first we present models of groundwater flow in phreatic aquifers and models of irrigation and drainage that…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
In plasma edge simulations, kinetic Monte Carlo (MC) is often used to simulate neutral particles and estimate source terms. For large-sized reactors, like ITER and DEMO, high particle collision rates lead to a substantial computational cost…
Understanding the physics of blood is challenging due to its nature as a suspension of soft particles and the fact that typical problems involve different scales. This is valid also for numerical investigations. In fact, many computational…
In this article we describe a stable partitioned algorithm that overcomes the added mass instability arising in fluid-structure interactions of light rigid bodies and inviscid compressible flow. The new algorithm is stable even for bodies…
We propose a time discretization scheme for a class of ordinary differential equations arising in simulations of fluid/particle flows. The scheme is intended to work robustly in the lubrication regime when the distance between two particles…
We use a one-dimensional (1d) core-softened potential to develop a physical picture for some of the anomalies present in liquid water. The core-softened potential mimics the effect of hydrogen bonding. The interest in the 1d system stems…
The combustion of liquid fuels emulsified with water have long generated interest in the internal combustion engine research community. Typically, these fuels consist of small quantities of water emulsified with ultrasonification or other…
The drying rate profile of granular beds can be divided into the constant rate period (CRP), which is characterized by a nearly constant drying rate, and the falling rate period (FRP), in which the drying rate rapidly decays. In order to…
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…
Computer simulations using atomistic model are carried out to investigate the stability of ternary systems of pure or mixed fatty alcohols, cetrimide, and water. These semi$-$solid oil-in-water systems are used as the main component of…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
We review some of the results obtained to date with the aid of the PR-DNS approach to turbulent particulate flows. It is shown that the method has matured to a point which allows to apply it successfully to a wide variety of fluid/particle…
In a recent publication, Trentin et al employed Molecular Dynamics (MD) simulations for the theoretical study of the wetting of the different polymorphs of cellulose by water, using the widely employed TIP3P model of water. Here we show…
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…