Related papers: Ranking the efficiency of gas hydrate anti agglome…
An efficient technique to simulate turbulent particle-laden flow at high mass loadings within the four-way coupled simulation regime is presented. The technique implements large eddy simulation, discrete phase simulation, a deterministic…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Antiagglomerants (AAs) are surface active molecules widely used in the rubber and petroleum industry, among others. In the petroleum industry, it is believed that AAs strongly adsorb to the surface of hydrate particles to prevent the growth…
We investigate the coalescence of surfactant-laden water droplets by using several different surfactant types and a wide range of concentrations by means of a coarse-grained model obtained by the statistical associating fluid theory. Our…
Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
The paper presents results of numerical experiments performed to evaluate the effective viscosity of a fluid-proppant mixture, used in hydraulic fracturing. The results, obtained by two complimenting methods (the particle dynamics and the…
Applying chemical additives (molecule inhibitors or dispersants) is one of the common ways to control asphaltene agglomeration and precipitation. However, it is not clear why at some conditions the synthetic flocculation inhibitors as well…
This project aims to study the sedimentation of a surfactant-laden drop in a liquid with particles. A 2D simulation is performed with MATLAB. The interface is captured by the front-tracking method. The local viscosity depends on the local…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon…
The study of competitive and cooperative adsorption of functionalized molecules such as polymers, rheology modifiers and surfactant molecules on colloidal particles immersed in a solvent is undertaken using coarse grained, dissipative…
The relation between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface…
The agglomeration of small poorly wetted alumina particles in a stirred tank is investigated. For different experimental conditions, two bivariate probability densities for the area-equivalent diameter and aspect ratio of primary particles…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…