Hydro-micromechanical modeling of wave propagation in saturated granular media

Biot's theory predicts the wave velocities of a saturated poroelastic granular medium from the elastic properties, density and geometry of its dry solid matrix and the pore fluid, neglecting the interaction between constituent particles and local flow. However, when the frequencies become high and the wavelengths comparable with particle size, the details of the microstructure start to play an important role. Here, a novel hydro-micromechanical numerical model is proposed by coupling the lattice Boltzmann method (LBM) with the discrete element method (DEM. The model allows to investigate the details of the particle-fluid interaction during propagation of elastic waves While the DEM is tracking the translational and rotational motion of each solid particle, the LBM can resolve the pore-scale hydrodynamics. Solid and fluid phases are two-way coupled through momentum exchange. The coupling scheme is benchmarked with the terminal velocity of a single sphere settling in a fluid. To mimic a pressure wave entering a saturated granular medium, an oscillating pressure boundary condition on the fluid is implemented and benchmarked with one-dimensional wave equations. Using a face centered cubic structure, the effects of input waveforms and frequencies on the dispersion relations are investigated. Finally, the wave velocities at various effective confining pressures predicted by the numerical model are compared with with Biot's analytical solution, and a very good agreement is found. In addition to the pressure and shear waves, slow compressional waves are observed in the simulations, as predicted by Biot's theory.Comment: Manuscript submitted to International Journal for Numerical and Analytical Methods in Geomechanic

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

The flexibility of three MIL-47(V)-type materials (MIL-47, COMOC-2, and COMOC-3) has been explored by constructing the pressure versus volume and free energy versus volume profiles at various temperatures ranging from 100 to 400 K This is done with first-principles-based force fields using the recently proposed QuickFF parametrization protocol. Specific terms were added for the materials at hand to describe the asymmetry of the one-dimensional vanadium oxide chain and to account for the flexibility of the organic linkers. The force fields are used in a series of molecular dynamics simulations at fixed volumes but varying unit cell shapes. The three materials show a distinct pressure-volume behavior, which underlines the ability to tune the mechanical properties by varying the linkers toward different applications such as nanosprings, dampers, and shock absorbers

AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals

Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. Here, we present a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point-, factor-, space groups, site symmetries, and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space group information provided for over 54,000 entries in the Inorganic Crystal Structure Database. Subsequently, a complete symmetry analysis is applied to all 1.7$+$ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated, $\textit{ab-initio}$ framework AFLOW.Comment: 24 pages, 6 figure