Multiscale coupling and multiphysics approaches in earth sciences : theory

Measuring Earth material behaviour on time scales of millions of years transcends our current capability in the laboratory. We review an alternative path considering multiscale and multiphysics approaches with quantitative structure-property relationships. This approach allows a sound basis to incorporate physical principles such as chemistry, thermodynamics, diffusion and geometry-energy relations into simulations and data assimilation on the vast range of length and time scales encountered in the Earth. We identify key length scales for Earth systems processes and find a substantial scale separation between chemical, hydrous and thermal diffusion. We propose that this allows a simplified two-scale analysis where the outputs from the micro-scale model can be used as inputs for meso-scale simulations, which then in turn becomes the micro-model for the next scale up. We present two fundamental theoretical approaches to link the scales through asymptotic homogenisation from a macroscopic thermodynamic view and percolation renormalisation from a microscopic, statistical mechanics view.

Entropic bounds for multi-scale and multi-physics coupling in earth sciences

The ability to understand and predict how thermal, hydrological,mechanical and chemical (THMC) processes interact is fundamental to many research initiatives and industrial applications. We present (1) a new Thermal– Hydrological–Mechanical–Chemical (THMC) coupling formulation, based on non-equilibrium thermodynamics; (2) show how THMC feedback is incorporated in the thermodynamic approach; (3) suggest a unifying thermodynamic framework for multi-scaling; and (4) formulate a new rationale for assessing upper and lower bounds of dissipation for THMC processes. The technique is based on deducing time and length scales suitable for separating processes using a macroscopic finite time thermodynamic approach. We show that if the time and length scales are suitably chosen, the calculation of entropic bounds can be used to describe three different types of material and process uncertainties: geometric uncertainties,stemming from the microstructure; process uncertainty, stemming from the correct derivation of the constitutive behavior; and uncertainties in time evolution, stemming from the path dependence of the time integration of the irreversible entropy production. Although the approach is specifically formulated here for THMC coupling we suggest that it has a much broader applicability. In a general sense it consists of finding the entropic bounds of the dissipation defined by the product of thermodynamic force times thermodynamic flux which in material sciences corresponds to generalized stress and generalized strain rates, respectively.

Multiscale coupling and multiphysics approaches in earth sciences : applications

Geoscientists are confronted with the challenge of assessing nonlinear phenomena that result from multiphysics coupling across multiple scales from the quantum level to the scale of the earth and from femtoseconds to the 4.5 Ga of history of our planet. We neglect in this review electromagnetic modelling of the processes in the Earth’s core, and focus on four types of couplings that underpin fundamental instabilities in the Earth. These are thermal (T), hydraulic (H), mechanical (M) and chemical (C) processes which are driven and controlled by the transfer of heat to the Earth’s surface. Instabilities appear as faults, folds, compaction bands, shear/fault zones, plate boundaries and convective patterns. Convective patterns emerge from buoyancy overcoming viscous drag at a critical Rayleigh number. All other processes emerge from non-conservative thermodynamic forces with a critical critical dissipative source term, which can be characterised by the modified Gruntfest number Gr. These dissipative processes reach a quasi-steady state when, at maximum dissipation, THMC diffusion (Fourier, Darcy, Biot, Fick) balance the source term. The emerging steady state dissipative patterns are defined by the respective diffusion length scales. These length scales provide a fundamental thermodynamic yardstick for measuring instabilities in the Earth. The implementation of a fully coupled THMC multiscale theoretical framework into an applied workflow is still in its early stages. This is largely owing to the four fundamentally different lengths of the THMC diffusion yardsticks spanning micro-metre to tens of kilometres compounded by the additional necessity to consider microstructure information in the formulation of enriched continua for THMC feedback simulations (i.e., micro-structure enriched continuum formulation). Another challenge is to consider the important factor time which implies that the geomaterial often is very far away from initial yield and flowing on a time scale that cannot be accessed in the laboratory. This leads to the requirement of adopting a thermodynamic framework in conjunction with flow theories of plasticity. This framework allows, unlike consistency plasticity, the description of both solid mechanical and fluid dynamic instabilities. In the applications we show the similarity of THMC feedback patterns across scales such as brittle and ductile folds and faults. A particular interesting case is discussed in detail, where out of the fluid dynamic solution, ductile compaction bands appear which are akin and can be confused with their brittle siblings. The main difference is that they require the factor time and also a much lower driving forces to emerge. These low stress solutions cannot be obtained on short laboratory time scales and they are therefore much more likely to appear in nature than in the laboratory. We finish with a multiscale description of a seminal structure in the Swiss Alps, the Glarus thrust, which puzzled geologists for more than 100 years. Along the Glarus thrust, a km-scale package of rocks (nappe) has been pushed 40 km over its footwall as a solid rock body. The thrust itself is a m-wide ductile shear zone, while in turn the centre of the thrust shows a mm-cm wide central slip zone experiencing periodic extreme deformation akin to a stick-slip event. The m-wide creeping zone is consistent with the THM feedback length scale of solid mechanics, while the ultralocalised central slip zones is most likely a fluid dynamic instability.

Optical coupling of Au nanoparticles on vertical graphenes to maximize SERS response

Gold particle interaction with few-layer graphenes is of interest for the development of numerous optical nanodevices. The results of numerical studies of the coupling of gold nanoparticles with few-layer vertical graphene sheets are presented. The field strengths are computed and the optimum nanoparticle configurations for the formation of SERS hotpots are obtained. The nanoparticles are modeled as 8 nm diameter spheres atop 1.5 nm (5 layers) graphene sheet. The vertical orientation is of particular interest as it is possible to use both sides of the graphene structure and potentially double the number of particles in the system. Our results show that with the addition of an opposing particle a much stronger signal can be obtained as well as the particle separation can be controlled by the number of atomic carbon layers. These results provide further insights and contribute to the development of next-generation plasmonic devices based on nanostructures with hybrid dimensionality.

The pattern of coupling dynamics between postural motion, isotonic hand movements and physiological tremor

This study was designed to examine differences in the coupling dynamics between upper limb motion, physiological tremor and whole body postural sway in young healthy adults. Acceleration of the hand and fingers, forearm EMG activity and postural sway data were recorded. Estimation of the degree of bilateral and limb motion-postural sway coupling was determined by cross correlation, coherence and Cross-ApEn analyses. The results of the analysis revealed that, under postural tremor conditions, there was no significant coupling between limbs, muscles or sway across all metrics of coupling. In contrast, performing a rapid alternating flexion/extension movement about the wrist joint (with one or both limbs) resulted in stronger coupling between limb motion and postural sway. These results support the view that, for physiological tremor responses, the control of postural sway is maintained independent to tremor in the upper limb. However, increasing the level of movement about a distal segment of one arm (or both) leads to increased coupling throughout the body. The basis for this increased coupling would appear to be related to the enhanced neural drive to task-specific muscles within the upper limb.

Compensation for higher order mode coupling between inclined coupling slots and radiating slots in planar slotted waveguide arrays

Summary form only given. Geometric simplicity, efficiency and polarization purity make slot antenna arrays ideal solutions for many radar, communications and navigation applications, especially when high power, light weight and limited scan volume are priorities. Resonant arrays of longitudinal slots have a slot spacing of one-half guide wavelength at the design frequency, so that the slots are located at the standing wave peaks. Planar arrays are implemented using a number of rectangular waveguides (branch line guides), arranged side-by-side, while waveguides main lines located behind and at right angles to the branch lines excite the radiating waveguides via centered-inclined coupling slots. Planar slotted waveguide arrays radiate broadside beams and all radiators are designed to be in phase.

Excitation of bound plasmons along nanoscale stripe waveguides: A comparison of end and grating coupling techniques

In this paper we excite bound long range stripe plasmon modes with a highly focused laser beam. We demonstrate highly confined plasmons propagating along a 50 μm long silver stripe 750 nm wide and 30 nm thick. Two excitation techniques were studied: focusing the laser spot onto the waveguide end and focusing the laser spot onto a silver grating. By comparing the intensity of the out-coupling photons at the end of the stripe for both grating and end excitation we are able to show that gratings provide an increase of a factor of two in the output intensity and thus out-coupling of plasmons excited by this technique are easier to detect. Authors expect that the outcome of this paper will prove beneficial for the development of passive nano-optical devices based on stripe waveguides, by providing insight into the different excitation techniques available and the advantages of each technique.

We don’t want your must-see TV: Transatlantic television and the failed “Coupling” format

NBC's failed attempt to remake the BBC's Coupling generated a significant amount of press coverage in summer 2003. At the core of the debate was a struggle to reconcile an increasingly integrated transatlantic television market with traditional assumptions about culture and its authentic connection to space and place. The interest in the remake not only created a space where certain national differences were played out and performed but also facilitated an equally compelling transatlantic dialogue about creative ownership, appropriation, and a network's responsibility to its audiences. In doing so, the media attention highlighted how television formats are best understood not as innocuous commodities of international trade but as potential sites of articulation, contestation, and community in an increasingly transnational television environment.

ITO-free top emitting organic light emitting diodes with enhanced light out-coupling

Bottom emitting organic light emitting diodes (OLEDs) can suffer from lower external quantum efficiencies (EQE) due to inefficient out-coupling of the generated light. Herein, it is demonstrated that the current efficiency and EQE of red, yellow, and blue fluorescent single layer polymer OLEDs is significantly enhanced when a MoOx(5 nm)/Ag(10 nm)/MoOx(40 nm) stack is used as the transparent anode in a top emitting OLED structure. A maximum current efficiency and EQE of 21.2 cd/A and 6.7%, respectively, was achieved for a yellow OLED, while a blue OLED achieved a maximum of 16.5 cd/A and 10.1%, respectively. The increase in light out-coupling from the top-emitting OLEDs led to increase in efficiency by a factor of up to 2.2 relative to the optimised bottom emitting devices, which is the best out-coupling reported using solution processed polymers in a simple architecture and a significant step forward for their use in large area lighting and displays.

Single layer lead iodide: Computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling

Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices. By using density functional theory (DFT) method, here we for the first time investigate the structure, stability, electronic and optical properties of monolayer lead iodide (PbI2). The stability of PbI2 monolayer is first confirmed by phonon dispersion calculation. Compared to the calculation using generalized gradient approximation, screened hybrid functional and spin–orbit coupling effects can not only predicts an accurate bandgap (2.63 eV), but also the correct position of valence and conduction band edges. The biaxial strain can tune its bandgap size in a wide range from 1 eV to 3 eV, which can be understood by the strain induced uniformly change of electric field between Pb and I atomic layer. The calculated imaginary part of the dielectric function of 2D graphene/PbI2 van der Waals type hetero-structure shows significant red shift of absorption edge compared to that of a pure monolayer PbI2. Our findings highlight a new interesting 2D material with potential applications in nanoelectronics and optoelectronics.

Visible light-driven cross-coupling reactions at lower temperatures using a photocatalyst of palladium and gold alloy nanoparticles

Palladium (Pd)-catalyzed cross-coupling reactions are among the most important methods in organic synthesis. We report the discovery of highly efficient and green photocatalytic processes by which cross-coupling reactions, including Sonogashira, Stille, Hiyama, Ullmann, and Buchwald–Hartwig reactions, can be driven with visible light at temperatures slightly above room temperature using alloy nanoparticles of gold and Pd on zirconium oxide, thus achieving high yields. The alloy nanoparticles absorb visible light, and their conduction electrons gain energy, which is available at the surface Pd sites. Results of the density functional theory calculations indicate that transfer of the light excited electrons from the nanoparticle surface to the reactant molecules adsorbed on the nanoparticle surface activates the reactants. When the light intensity was increased, a higher reaction rate was observed, because of the increased population of photoexcited electrons. The irradiation wavelength also has an important impact on the reaction rates. Ultraviolet irradiation can drive some reactions with the chlorobenzene substrate, while visible light irradiation failed to, and substantially improve the yields of the reactions with the bromobenzene substrate. The discovery reveals the possibility of using low-energy and -density sources such as sunlight to drive chemical transformations.

Copper nanoparticles on graphene support: An efficient photocatalyst for coupling of nitroaromatics in visible light

Copper is a low-cost plasmonic metal. Efficient photocatalysts of copper nanoparticles on graphene support are successfully developed for controllably catalyzing the coupling reactions of aromatic nitro compounds to the corresponding azoxy or azo compounds under visible-light irradiation. The coupling of nitrobenzene produces azoxybenzene with a yield of 90 % at 60 °C, but azobenzene with a yield of 96 % at 90 °C. When irradiated with natural sunlight (mean light intensity of 0.044 W cm−2) at about 35 °C, 70 % of the nitrobenzene is converted and 57 % of the product is azobenzene. The electrons of the copper nanoparticles gain the energy of the incident light through a localized surface plasmon resonance effect and photoexcitation of the bound electrons. The excited energetic electrons at the surface of the copper nanoparticles facilitate the cleavage of the NO bonds in the aromatic nitro compounds. Hence, the catalyzed coupling reaction can proceed under light irradiation and moderate conditions. This study provides a green photocatalytic route for the production of azo compounds and highlights a potential application for graphene.