Large scale modelling of fluid flow coupled with solid failure in geothermal reservoirs or hydrocarbon extraction from reservoir rocks usually involves behaviours at two scales: lower scale of the inelastic localization zone, and larger scale of the
bulk continuum where elastic behaviour can be reasonably assumed. The hydraulic conductivities corresponding to the mechanical properties at these two scales are different. In the bulk elastic host rock, the hydraulic conductivity does not vary much with the deformation, while it significantly changes in the lower scale of the localization zone due to inelastic deformation. Increase of permeability due to fracture and/or dilation, or reduction of permeability due to material compaction can take place inside this zone. The challenge is to predict the evolution of hydraulic conductivities coupled with the mechanical behaviour of the material in all stages of the deformation process. In the early stage of diffuse deformation, the permeability of the material can be reasonably assumed to be homogenous over the whole Representative Volume Element (RVE) However, localized failure results in distinctly different conductivities in different parts of the RVE. This paper establishes a general framework and corresponding field equations to describe the hydro-mechanical coupling in both diffuse and localized stages of deformation in rocks. In particular, embedding the lower scale hydro-mechanical behaviour of the localization zone inside an elastic bulk, together with their corresponding effective sizes, helps effectively deal with scaling issues in large-scale modelling. Preliminary results are presented which demonstrate the promising features of this new approach.
We develop a framework for constitutive modeling of unsaturated soils that has the embedded elements of lower scale grain to grain contacts. Continuum models developed from this framework will possess two different phases idealizing the solid grains
and their interactions. As a consequence, two different constitutive relationships, corresponding to the grain to grain contact and bulk behavior, co-exist in a constitutive model and govern the response of the model. To be specific, grain to grain sliding under dry or wet condition is idealized and appears as a simple contact law embedded in a continuum framework. There is no need to define plastic strain, as this quantity naturally emerges at the continuum scale as the consequence of frictional sliding at the lower scale. In addition, the effective stress can be naturally worked out from the grain to grain contact law embedded in the model without being subjected to any interpretation. This, in our opinion, is a closer representation of unsaturated soil behavior, compared to existing continuum approaches that map everything onto a single stress-strain relationship. In this paper, the framework is presented in its simplest form that takes into account sliding on a single orientation. Grain to grain contact law with capillary effects is used for the demonstration of the concept, and the technical details behind it. Generalization of the framework for better representation of unsaturated soil behavior will also be sketched out.
We study theoretically and experimentally the infrared (IR) spectrum of an adamantane monolayer on a Au(111) surface. Using a new STM-based IR spectroscopy technique (IRSTM) we are able to measure both the nanoscale structure of an adamantane monolay
er on Au(111) as well as its infrared spectrum, while DFT-based ab initio calculations allow us to interpret the microscopic vibrational dynamics revealed by our measurements. We find that the IR spectrum of an adamantane monolayer on Au(111) is substantially modified with respect to the gas-phase IR spectrum. The first modification is caused by the adamantane--adamantane interaction due to monolayer packing and it reduces the IR intensity of the 2912 cm$^{-1}$ peak (gas phase) by a factor of 3.5. The second modification originates from the adamantane--gold interaction and it increases the IR intensity of the 2938 cm$^{-1}$ peak (gas phase) by a factor of 2.6, and reduces its frequency by 276 cm$^{-1}$. We expect that the techniques described here can be used for an independent estimate of substrate effects and intermolecular interactions in other diamondoid molecules, and for other metallic substrates.
