The Measurement of Tortuosity of Porous Media Using Imaging, Electrical Measurements, and Pulsed Field Gradient NMR

Tortuosity, in general characterizes the geometric complexity of porous media. It is considered as one of the key factors in characterizing the heterogonous structure of porous media and has significant implications for macroscopic transport flow properties. There are four widely used definitions of tortuosity, that are relevant to different fields from hydrology to chemical and petroleum engineering, which are: geometric, hydraulic, electrical, and diffusional. Recent work showed that hydraulic, electrical and diffusional tortuosity values are roughly equal to each other in glass beads. Nevertheless, the relationship between the different definitions of Tortuosity in natural rocks is not well understood yet. Understanding the relationship between the different Tortuosity definitions in rocks can help to establish a workflow that allows us to estimate other types from the available technique. Therefore, the objective of this study is to investigate the relationship between the different tortuosity definitions in natural rocks. A major focus of this work is to utilize Nuclear Magnetic Resonance (NMR) technology to estimate Tortuosity. Such technique has been traditionally used to obtain diffusional tortuosity which can be defined as the ratio of the free fluid self-diffusion coefficient to the restricted fluid self-diffusion coefficient inside the porous media. In this study, the following techniques were used to quantify hydraulic, electrical, and diffusional tortuosity respectively on the same rock sample: (1) Microcomputed Tomography 3D imaging (2) Four-Electrodes resistivity measurements (3) Pulsed-Field Gradient Nuclear Magnetic Resonance (PFG NMR). PFG NMR is very powerful, non-invasive technique employed to measure the self-diffusion coefficient for free and confined fluids. The measurements were done based on two carbonate rock core plugs characterized by variable porosity, permeability and texture complexity. Results show that PFG NMR can be applied directionally to quantify the pore network anisotropy created by fractures. For both samples, hydraulic tortuosity was found to have the lowest magnitude compared to geometric, electrical and diffusional tortuosity. This could be explained by the more heterogeneous microstructure of carbonate rocks. NMR technique has however advantages over the other electrical and imaging techniques for tortuosity characterization: it is faster, non-destructive and can be applied in well bore environment (in situ). We therefore conclude that NMR can provide a tool for estimating not only diffusional tortuosity but also for indirectly obtaining hydraulic and electrical tortuosity.

Improving 1-propanol Force Field: a New Methodology

A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges, and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density ((2018) J. Chem. Theory Comput. 14:5949-5958). The second methodology consists of moving these parameters and together with the bond distance to obtain the liquid-vapor phase diagram of the CO2 molecule ((1995) J. Phys. Chem. 99:12021-12024). The last methodology is used to obtain the self-diffusion coefficient, which was not considered in the first one. With this new methodology, the experimental density, dielectric constant, surface tension, and self-diffusion coefficient at ambient temperature could be achieved. Furthermore, we show the temperature dependence of the aforementioned properties. The static structure factors are in accordance with the experimental spectrum. Solubility is increased to the experimental value for the united atom model after applying this methodology and for all atom scheme, the experimental solubility value is maintained.

Self-diffusion coefficient and sound velocity of Fe-Ni-O fluid: implications for the stratification of Earth’s outer core

It is experimentally reported that the stratified layer atop Earth’s outer core is hundreds of kilometers thick with a maximum sound velocity reduction of 0.3% relative to the preliminary reference Earth model. However, why the sound velocity atop the outer core is reduced remains theoretically unclear. In this paper, the Ni and vital light O in the outer core were both considered to have implications for the stratification of Earth’s core, including the stratification thickness and the sound velocity profile. Ab initio molecular dynamics simulations were performed on the Fe-Ni-O fluid under the conditions of Earth’s outer core, and the self-diffusion coefficients and ion-ion dynamic structure factors were calculated. The self-diffusion coefficient of O is (19.56±0.83)×10-9 m2s-1 at the core-mantle boundary. Combining the diffusion equation with the time evolution of the O self-diffusion coefficient, the calculated stratification thickness at present is 194.7 km. The calculated ion-ion dynamic structural factors indicate that the sound velocity in the outmost outer core near the stratified layer is 7.86 km/s. These results show that Fe-Ni-O is a possible composition of the stratified layer atop the outer core featuring an appropriate thickness and a reduced sound velocity, thereby shedding light on the dynamic behavior of Earth’s core.

Effect of Modification on the Fluid Diffusion Coefficient in Silica Nanochannels

The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method. The diffusion coefficient of fluid water was calculated by the Einstein method and the Green–Kubo method, so as to analyze the change rule between the modification degree of nanochannels and the diffusion coefficient of fluid water. The results showed that the diffusion coefficient of fluid water increased with the length of the modified chain. The average diffusion coefficient of fluid water in the hydroxylated nanochannels was 8.01% of the bulk water diffusion coefficient, and the diffusion coefficients of fluid water in the –(CH2)3CH3, –(CH2)7CH3, and –(CH2)11CH3 nanochannels were 44.10%, 49.72%, and 53.80% of the diffusion coefficients of bulk water, respectively. In the above four wall characteristic models, the diffusion coefficients in the z direction were smaller than those in the other directions. However, with an increase in the silylation degree, the increased self-diffusion coefficient due to the surface effect could basically offset the decreased self-diffusion coefficient owing to the scale effect. In the four nanochannels, when the local diffusion coefficient of fluid water was in the range of 8 Å close to the wall, Dz was greater than Dxy, and beyond the range of 8 Å of the wall, the Dz was smaller than Dxy.

Velocity autocorrelation function and self-diffusion coefficient in large molecular dynamics models of liquid argon and water

Autocorrelation function of the particle velocity Z(t) is calculated using the molecular dynamics method in the models of liquid argon and water. The large size of the models (more than a hundred thousand particles) allowed us to trace these functions up to 50 picoseconds in argon and up to 10 picoseconds in water, and to achieve a calculation accuracy sufficient for analytical analysis of their shape. The difference in the determination of the self-diffusion coefficient using Einstein's law and the integral of Z(t) (Green-Kubo integral) is analyzed and it is shown to be 3% at best when t is of the order of several picoseconds. The asymptote of the function Z(t) in argon is close to the power law αt–3/2 predicted by hydrodynamics, but with an amplitude that depends on the time interval under consideration. In water, the asymptote of Z(t) has nothing in common with that in argon: it has α < 0 and the exponent is close to -5/2, and not to -3/2.

Diffusion in dense supercritical methane from quasi-elastic neutron scattering measurements

Methane, the principal component of natural gas, is an important energy source and raw material for chemical reactions. It also plays a significant role in planetary physics, being one of the major constituents of giant planets. Here, we report measurements of the molecular self-diffusion coefficient of dense supercritical CH4 reaching the freezing pressure. We find that the high-pressure behaviour of the self-diffusion coefficient measured by quasi-elastic neutron scattering at 300 K departs from that expected for a dense fluid of hard spheres and suggests a density-dependent molecular diameter. Breakdown of the Stokes–Einstein–Sutherland relation is observed and the experimental results suggest the existence of another scaling between self-diffusion coefficient D and shear viscosity η, in such a way that Dη/ρ=constant at constant temperature, with ρ the density. These findings underpin the lack of a simple model for dense fluids including the pressure dependence of their transport properties.