Micromechanics-based rock physics model for inorganic shale

The full set of transversely isotropic elastic stiffness constants of inorganic shale (mudrock with total organic carbon less than 1.5%) can be successfully modeled and, therefore, predicted based on the mineral composition, mineral stiffnesses, clay platelet orientation distribution function, and microgeometry of the pore space. A fundamentally novel concept drawing from the Maxwell homogenization scheme allows a zero-porosity mineral matrix of the mudrock to be expressed as a polycrystal of variable composition and clay mineral alignment. Introduction of the brine-saturated pore space allows us to account for realistic 3D pore types and their combinations as well as elastic interactions, opening the way for better integration of rock physics and geomechanics with modern petrographic investigations and better shale velocity/anisotropy prediction as a function of diagenetic porosity reduction, which is critical in geophysics applications. We were able to calibrate the model using a limited subset of high-quality ultrasonic measurements on shale and constrain main pore geometries such as tetrahedra and irregular spheroids, often reported in modern scanning electron microscopy images. The model is then used to constrain the anisotropy tensor elements of illite-dominated clay, impossible to measure directly, and explore the main compositional and microstructural controls on the anisotropic elasticity of inorganic shale, including the most troublesome C13 stiffness and its derivative — the anisotropy parameter δ, which is of paramount importance in quantitative seismic interpretation.

Effect of Carbon Black Substitution with Raw and Modified Bentonite on the Thermal Aging Resistance of Natural Rubber Composites

The effect of carbon black (CB) substitution with raw (BNT) and modified (M-BNT) bentonite on the thermal aging resistance of natural rubber (NR) composites was investigated in this study. NR composites were prepared at varied proportions of CB, M-BNT, and BNT using a three-component, third degree simplex lattice mixture design of experiment (DOE). M-BNT was produced by modifying sodium-activated bentonite with tetradecyldimethylamine (TDA) salt and cocamide diethanolamine (CDEA). Thermal aging was performed at 70 and 100°C for 168 and 336 h. Substitution of CB with 5 phr M-BNT gave the highest values of tensile properties (modulus and strength) for both unaged and aged samples. This is attributed to the synergistic effect of CB and M-BNT fillers on the tensile properties of NR composites. In terms of property retention (%), composites filled with M-BNT and BNT clay fillers attained the highest values which signified their excellent thermal aging resistance. This observation proves the barrier effect of clay platelet structure which hinders oxygen diffusion in the rubber. Reduced hierarchical models as function of CB, M-BNT, and BNT proportions were used to generate contour plots for tensile properties of NR composites after 168 h of aging at 70 and 100°C.

Distributed Multiscale Simulations of Clay-Polymer Nanocomposites

ABSTRACTThe mechanical enhancement of polymers when clay nanoparticles are dispersed within it depends on factors over various length scales; for example, the orientation of the clay platelets in the polymer matrix will affect the mechanical resistance of the composite, while at the shortest scale the molecular arrangement and the adhesion energy of the polymer molecules in the galleries and the vicinity of the clay-polymer interface will also affect the overall mechanical properties.In this paper, we address the challenge of creating a hierarchal multiscale modelling scheme to traverse a sufficiently wide range of time and length scales to simulate clay-polymer nanocomposites effectively. This scheme varies from the electronic structure (to capture the polymer – clay interactions, especially those of the reactive clay edges) through classical atomistic molecular dynamics to coarse-grained models (to capture the long length scale structure).Such a scenario is well suited to distributed computing with each level of the scheme allocated to a suitable computational resource. We describe how the e-infrastructure and tools developed by the MAPPER (Multiscale Applications on European e-Infrastructures) project facilitates our multiscale scheme. Using this new technology, we have simulated clay-polymer systems containing up to several million atoms/particles. This system size is firmly within the mesoscopic regime, containing several clay platelets with the edges of the platelets explicitly resolved. We show preliminary results of a “bottom-up” multiscale simulation of a clay platelet dispersion in poly(ethylene) glycol.