RESUMO

Rocks with representative physical and chemical properties are essential to understanding fluid-solid flow behaviors at the pore scale. In this way, studying the pore space characteristics is a key point for evaluating and providing petrophysical properties for distinct rock types, such as synthetic rocks, with controlled and representative properties like natural ones. This work studies the petrophysical properties of synthetic carbonate plugs with a novel approach by correlating particle size, particle size fraction, and the morphology of particles with porosity and permeability, which could guide the scientific community to further forming of carbonate rocks with a controlled pore network. Results indicated that particle shape influenced the accommodation of particles in the porous space and, therefore, in the petrophysical properties, where an increase in particle size decreases porosity and increases permeability. Also, the obtained plugs showed the following petrophysical features: gas porosity from 10% to 17%, mercury porosity from 11% to 19%, gas permeability from 0.07 mD to 0.70 mD, and mercury permeability from 0.02 mD to 0.35 mD, providing important insight on controlling pore space in synthetic carbonate rocks.

RESUMO

The ion distribution around hydroxylated silica nanoparticles (NP-H) dispersed in brine was investigated by fully atomistic molecular dynamics. The NP-H dispersions in aqueous electrolyte media are simulated in solutions of varying salinity (NaCl, CaCl2, and MgCl2), salt concentration (0.06 × 10(-3) to 3.00 × 10(-3) mole fraction [Formula: see text]), and temperature (300 and 350 K) at 1 atm. The NP-H models reproduce the observed experimental concentration of silanol and geminal surface sites, which are responsible for local charge variations on the nanoparticles' surface. Interestingly, under certain salt concentration conditions, the formation of an electrical double layer (DL) around the overall neutral NP-H occurs. The resulting DLs are attenuated with increasing temperature for all evaluated salts. With increasing salt concentration, a sign inversion of the effective charge at the first ion layer is observed, which modifies the electrostatic environment around the nanoparticle. The minimum salt concentration that leads to a DL formation at 300 K is 1.05 × 10(-3), 0.37 × 10(-3), and 0.06 × 10(-3) χs for NaCl, CaCl2, and MgCl2, respectively. The width of the DL decreases sequentially in ionic strength from NaCl to CaCl2 to MgCl2, which is similar to that found for highly charged surfaces. These results are in line with our previous experimental data for negative charged NP-H. All together, these observations suggest an interplay mechanism between the formation and narrowing of electric double layers on the stability of NP dispersions in both neutral and negatively charged NP-H.

Assuntos

RESUMO

In our paper, we study the interface wettability, diffusivity, and molecular orientation between crude oil and different fluids for applications in improved oil recovery (IOR) processes through atomistic molecular dynamics (MD). The salt concentration, temperature, and pressure effects on the physical chemistry properties of different interfaces between IOR agents [brine (H(2)O + % NaCl), CO(2), N(2), and CH(4)] and crude oil have been determined. From the interfacial density profiles, an accumulation of aromatic molecules near the interface has been observed. In the case of brine interfaced with crude oil, our calculations indicate an increase in the interfacial tension with increasing pressure and salt concentration, which favors oil displacement. On the other hand, with the other fluids studied (CO(2), N(2), and CH(4)), the interfacial tension decreases with increasing pressure and temperature. With interfacial tension reduction, an increase in fluid diffusivity in the oil phase is observed. We also studied the molecular orientation properties of the hydrocarbon and fluids molecules in the interface region. We perceived that the molecular orientation could be affected by changes in the interfacial tension and diffusivity of the molecules in the interface region with the increased pressure and temperature: pressure (increasing) → interfacial tension (decreasing) → diffusion (increasing) → molecular ordering. From a molecular point of view, the combination of low interfacial tension and high diffusion of molecules in the oil phase gives the CO(2) molecules unique properties as an IOR fluid compared with other fluids studied here.

RESUMO

We have used molecular dynamics simulations to calculate the interfacial tension of hydroxylated SiO(2) nanoparticles under different temperatures and solutions (helium and brine with monovalent and divalent salts). In order to benchmark the atomistic model, quartz SiO(2) interfacial tension was measured based on inverse gas chromatography under He atmosphere. The experimental interfacial tension values for quartz were found between 0.512 and 0.617 N/m. Our calculated results for the interfacial tension of silica nanoparticles within helium atmosphere was 0.676 N/m, which is higher than the value found for the system containing He∕α-quartz (0.478 N/m), but it is similar to the one found for amorphous silica surface. We have also studied the interfacial tension of the nanoparticles in electrolyte aqueous solution for different types and salts concentrations (NaCl, CaCl(2), and MgCl(2)). Our calculations indicate that adsorption properties and salt solutions greatly influence the interfacial tension in an order of CaCl(2) > MgCl(2) > NaCl. This effect is due to the difference in distribution of ions in solution, which modifies the hydration and electrostatic potential of those ions near the nanoparticle.

RESUMO

We report on theoretical results that lend support to recent experimental observations suggesting the existence of a first-order liquid-liquid phase transformation (LLPT) in gallium. Using molecular dynamics simulation based on a modified embedded-atom model, we observe a transition from a high-density to a low-density liquid in the supercooled regime. The first-order character of the transition is established through the detection of the release of latent heat and our findings suggest that the LLPT terminates in a critical point that is located in the tensile-strained domain of the metastable phase diagram.

Assuntos

RESUMO

We study the dynamical behavior of a square lattice Ising model with exchange and dipolar interactions by means of Monte Carlo simulations. After a sudden quench to low temperatures, we find that the system may undergo a coarsening process where stripe phases with different orientations compete, or alternatively it can relax initially to a metastable nematic phase and then decay to the equilibrium stripe phase through nucleation. We measure the distribution of equilibration times for both processes and compute their relative probability of occurrence as a function of temperature and system size. This peculiar relaxation mechanism is due to the strong metastability of the nematic phase, which goes deep into the low-temperature stripe phase. We also measure quasiequilibrium autocorrelations in a wide range of temperatures. They show a distinct decay to a plateau that we identify as due to a finite fraction of frozen spins in the nematic phase. We find indications that the plateau is a finite-size effect. Relaxation times as a function of temperature in the metastable region show super-Arrhenius behavior, suggesting a possible glassy behavior of the system at low temperatures.