Related papers: Solubilization kinetics of oils by ionic and nonio…
Experimental evidence has pointed toward the existence of ultrafast proton migration and isomerization as a key process for acetylene and its ions, however the actual mechanism for ultrafast isomerization of the acetylene [HCCH]2+ to…
We present a theory for the kinetics of surfactant adsorption at the interface between an aqueous solution and another fluid (air, oil) phase. The model relies on a free-energy formulation. It describes both the diffusive transport of…
We develop a simulation method which allows us to calculate the critical micelle concentrations for ionic surfactants in the presence of different salts. The results are in good agreement with the experimental data. The simulations are…
Immiscible fluid displacement in porous media occurs in several natural and industrial processes. For example, during petroleum extraction from porous rock reservoirs, water is used to displace oil. In this paper, we investigate primary…
Zeolite channels can be used as effective hydrocarbon traps. Earlier experiments (Czaplewski {\sl et al.}, 2002) show that the presence of large aromatic molecules (toluene) block the diffusion of light hydrocarbon molecules (propane)…
We consider a nonlinear drift-diffusion system for multiple charged species in a porous medium in 2D and 3D with periodic microstructure. The system consists of a transport equation for the concentration of the species and Poisson's…
Diffusion of a two component fluid is studied in the framework of differential equations, but where these equations are systematically derived from a well-defined microscopic model. The model has a finite carrying capacity imposed upon it…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
We present time-resolved pore-scale experiments in which CO2-saturated brine was injected into a water-wet Ketton limestone sample containing residual hydrocarbon under reservoir conditions (8 MPa, 50 {\deg}C) and monitored by 4D X-ray…
Gas injection in the context of the three-phase flow in porous media appears in applications such as Enhanced Oil Recovery, aquifer remediation, and carbon capture, utilization, and storage (CCUS). In general, this technique suffers from a…
Acid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. The proton is treated quantum mechanically using Feynman path…
We study the spontaneous charging and the crystallization of spherical micron-sized water-droplets dispersed in oil by numerically solving, within a Poisson-Boltzmann theory in the geometry of a spherical cell, for the density profiles of…
To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
We numerically examine solutal convection in porous media, driven by the dissolution of carbon dioxide (CO2) into water---an effective mechanism for CO2 storage in saline aquifers. Dissolution is associated with slow diffusion of free-phase…
Using density functional theory we calculate the density profiles of a binary solvent adsorbed around a pair of big solute particles. All species interact via repulsive Gaussian potentials. The solvent exhibits fluid-fluid phase separation…
We study the behavior of the soliton which, while moving in non-dissipative medium encounters a barrier with finite dissipation. The modelling included the case of a finite dissipative layer similar to a wave passing through the…
Understanding the pore-scale dynamics of immiscible two-phase flow in porous media is crucial 9 for optimizing EOR strategies. In this work, we investigate the mobilization dynamics of oil clusters by 10 means of microfluidic devices that…
We have studied by Molecular Dynamics computer simulations the dynamics of water confined in ionic surfactants phases, ranging from well ordered lamellar structures to micelles at low and high water loading, respectively. We have analysed…
We present a theory of nonionic solutes in a mixture solvent composed of water-like and alcohol-like species. First, we show relationship among the solvation chemical potential, the partial volumes $v_i$, the Kirkwood-Buff integrals, the…