Showing papers in "Philosophical Transactions of the Royal Society A in 2014"
TL;DR: A set of databases of reference data for a variety of energetic and structural properties in chemistry and physics is developed, and two wave function methods and 77 density functionals are tested in a consistent way across this same broad set of data.
Abstract: Kohn-Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange-correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading--as a long-range goal--to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed-building on earlier work of our group-a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.
589 citations
TL;DR: This paper explains why the average oil recovery factor worldwide is only between 20% and 40%, describes the factors that contribute to these low recoveries and indicates which of those factors EOR techniques can affect.
Abstract: Enhanced oil recovery (EOR) techniques can significantly extend global oil reserves once oil prices are high enough to make these techniques economic. Given a broad consensus that we have entered a period of supply constraints, operators can at last plan on the assumption that the oil price is likely to remain relatively high. This, coupled with the realization that new giant fields are becoming increasingly difficult to find, is creating the conditions for extensive deployment of EOR. This paper provides a comprehensive overview of the nature, status and prospects for EOR technologies. It explains why the average oil recovery factor worldwide is only between 20% and 40%, describes the factors that contribute to these low recoveries and indicates which of those factors EOR techniques can affect. The paper then summarizes the breadth of EOR processes, the history of their application and their current status. It introduces two new EOR technologies that are beginning to be deployed and which look set to enter mainstream application. Examples of existing EOR projects in the mature oil province of the North Sea are discussed. It concludes by summarizing the future opportunities for the development and deployment of EOR.
477 citations
TL;DR: The basic principles of the density-functional tight-binding (DFTB) method, which is based on density- functional theory as formulated by Hohenberg, Kohn and Sham, are reviewed and the handling of parameters, the efficiency, the performance and extensions are briefly discussed.
Abstract: This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic densities and potentials. The Kohn-Sham orbitals are then expanded to a set of localized atom-centred functions, which are obtained for spherical symmetric spin-unpolarized neutral atoms self-consistently. The whole Hamilton and overlap matrices contain one- and two-centre contributions only. Therefore, they can be calculated and tabulated in advance as functions of the distance between atomic pairs. The second contributions to DFTB1, the DFT double counting terms, are summarized together with nuclear repulsion energy terms and can be rewritten as the sum of pairwise repulsive terms. The second-order (DFTB2) and third-order (DFTB3) terms in the energy expansion correspond to a self-consistent representation, where the deviation of the ground-state density from the reference density is represented by charge monopoles only. This leads to a computationally efficient representation in terms of atomic charges (Mulliken), chemical hardness (Hubbard) parameters and scaled Coulomb laws. Therefore, no additional adjustable parameters enter the DFTB2 and DFTB3 formalism. The handling of parameters, the efficiency, the performance and extensions of DFTB are briefly discussed.
276 citations
TL;DR: An overview of the capabilities of solid-state DFT simulations in materials science, high-pressure physics and mineralogy,Solid-state chemistry, and semiconductor physics is presented, illustrated with recent examples using the CASTEP computer program.
Abstract: Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.
252 citations
TL;DR: The current status on postharvest treatments of fresh produce and emerging technologies, such as plasma and ozone, that can be used to maintain quality, reduce losses and waste offresh produce are examined.
Abstract: Postharvest technologies have allowed horticultural industries to meet the global demands of local and large-scale production and intercontinental distribution of fresh produce that have high nutritional and sensory quality. Harvested products are metabolically active, undergoing ripening and senescence processes that must be controlled to prolong postharvest quality. Inadequate management of these processes can result in major losses in nutritional and quality attributes, outbreaks of foodborne pathogens and financial loss for all players along the supply chain, from growers to consumers. Optimal postharvest treatments for fresh produce seek to slow down physiological processes of senescence and maturation, reduce/inhibit development of physiological disorders and minimize the risk of microbial growth and contamination. In addition to basic postharvest technologies of temperature management, an array of others have been developed including various physical (heat, irradiation and edible coatings), chemical (antimicrobials, antioxidants and anti-browning) and gaseous treatments. This article examines the current status on postharvest treatments of fresh produce and emerging technologies, such as plasma and ozone, that can be used to maintain quality, reduce losses and waste of fresh produce. It also highlights further research needed to increase our understanding of the dynamic response of fresh produce to various postharvest treatments.
247 citations
TL;DR: This Theme Issue focuses on technologies, models and applications to monitor changes in the product shelf life, defined as the time remaining until the quality of a food product drops below an acceptance limit, to uncover and prevent invisible or latent losses in product quality.
Abstract: The need to feed an ever-increasing world population makes it obligatory to reduce the millions of tons of avoidable perishable waste along the food supply chain. A considerable share of these losses is caused by non-optimal cold chain processes and management. This Theme Issue focuses on technologies, models and applications to monitor changes in the product shelf life, defined as the time remaining until the quality of a food product drops below an acceptance limit, and to plan successive chain processes and logistics accordingly to uncover and prevent invisible or latent losses in product quality, especially following the first-expired-first-out strategy for optimized matching between the remaining shelf life and the expected transport duration. This introductory article summarizes the key findings of this Theme Issue, which brings together research study results from around the world to promote intelligent food logistics. The articles include three case studies on the cold chain for berries, bananas and meat and an overview of different post-harvest treatments. Further contributions focus on the required technical solutions, such as the wireless sensor and communication system for remote quality supervision, gas sensors to detect ethylene as an indicator of unwanted ripening and volatile components to indicate mould infections. The final section of this introduction discusses how improvements in food quality can be targeted by strategic changes in the food chain.
212 citations
TL;DR: A detailed analytical and numerical study of the mechanics of topological defects in active nematic liquid crystals is presented, showing how these defects dictate the global structure of the director, but also act as local sources of motion, behaving as self-propelled particles.
Abstract: Topological defects are distinctive signatures of liquid crystals. They profoundly affect the viscoelastic behaviour of the fluid by constraining the orientational structure in a way that inevitabl...
199 citations
TL;DR: A number of examples of partial differential equations that naturally arise in macroeconomics are presented, what is known about their properties, and some open questions for future research are listed.
Abstract: The purpose of this article is to get mathematicians interested in studying a number of partial differential equations (PDEs) that naturally arise in macroeconomics These PDEs come from models designed to study some of the most important questions in economics At the same time, they are highly interesting for mathematicians because their structure is often quite difficult We present a number of examples of such PDEs, discuss what is known about their properties, and list some open questions for future research
187 citations
TL;DR: In this paper, the freezing transition scenario, previously conjectured to occur in the statistical mechanics of 1/f-noise random energy models, governs the value distribution of the maximum of the modulus of the characteristic polynomials pN(θ) of large N×N random unitary (circular unitary ensemble) matrices UN; i.e.
Abstract: We argue that the freezing transition scenario, previously conjectured to occur in the statistical mechanics of 1/f-noise random energy models, governs, after reinterpretation, the value distribution of the maximum of the modulus of the characteristic polynomials pN(θ) of large N×N random unitary (circular unitary ensemble) matrices UN; i.e. the extreme value statistics of pN(θ) when . In addition, we argue that it leads to multi-fractal-like behaviour in the total length μN(x) of the intervals in which |pN(θ)|>Nx,x>0, in the same limit. We speculate that our results extend to the large values taken by the Riemann zeta function ζ(s) over stretches of the critical line of given constant length and present the results of numerical computations of the large values of ). Our main purpose is to draw attention to the unexpected connections between these different extreme value problems.
156 citations
TL;DR: It is shown that there exist critical thresholds in the phase space of the initial configuration which dictate the global regularity versus a finite-time blow-up, and the regularity of non-local alignment in the presence of vacuum is explored.
Abstract: We study the large-time behaviour of Eulerian systems augmented with non-local alignment. Such systems arise as hydrodynamic descriptions of agent-based models for self-organized dynamics, e.g. Cuc...
149 citations
TL;DR: This paper summarizes the main concepts, terms, issues and evidence that are necessary to understand the ‘peak oil’ debate and introduces the subject to non-specialist readers and provides a basis for the subsequent papers in this Theme Issue.
Abstract: Abundant supplies of oil form the foundation of modern industrial economies, but the capacity to maintain and grow global supply is attracting increasing concern. Some commentators forecast a peak in the near future and a subsequent terminal decline in global oil production, while others highlight the recent growth in ‘tight oil’ production and the scope for developing unconventional resources. There are disagreements over the size, cost and recoverability of different resources, the technical and economic potential of different technologies, the contribution of different factors to market trends and the economic implications of reduced supply. Few debates are more important, more contentious, more wide-ranging or more confused. This paper summarizes the main concepts, terms, issues and evidence that are necessary to understand the ‘peak oil’ debate. These include: the origin, nature and classification of oil resources; the trends in oil production and discoveries; the typical production profiles of oil fields, basins and producing regions; the mechanisms underlying those profiles; the extent of depletion of conventional oil; the risk of an approaching peak in global production; and the potential of various mitigation options. The aim is to introduce the subject to non-specialist readers and provide a basis for the subsequent papers in this Theme Issue.
TL;DR: It is concluded that the protoplanetary disc at the beginning of the giant impact phase must have had most of its mass in Mars-sized embryos and only a small fraction of the total disc mass in the planetesimal population, and was caused most likely by an object with a mass similar to that of Mars.
Abstract: We present conclusions from a large number of N -body simulations of the giant impact phase of terrestrial planet formation. We focus on new results obtained from the recently proposed Grand Tack model, which couples the gas-driven migration of giant planets to the accretion of the terrestrial planets. The giant impact phase follows the oligarchic growth phase, which builds a bi-modal mass distribution within the disc of embryos and planetesimals. By varying the ratio of the total mass in the embryo population to the total mass in the planetesimal population and the mass of the individual embryos, we explore how different disc conditions control the final planets. The total mass ratio of embryos to planetesimals controls the timing of the last giant (Moon-forming) impact and its violence. The initial embryo mass sets the size of the lunar impactor and the growth rate of Mars. After comparing our simulated outcomes with the actual orbits of the terrestrial planets (angular momentum deficit, mass concentration) and taking into account independent geochemical constraints on the mass accreted by the Earth after the Moon-forming event and on the time scale for the growth of Mars, we conclude that the protoplanetary disc at the beginning of the giant impact phase must have had most of its mass in Mars-sized embryos and only a small fraction of the total disc mass in the planetesimal population. From this, we infer that the Moon-forming event occurred between approximately 60 and approximately 130 Myr after the formation of the first solids and was caused most likely by an object with a mass similar to that of Mars.
TL;DR: It is argued here that interhemispheric asymmetries in the mean ocean circulation, with sinking in the northern North Atlantic and upwelling around Antarctica, strongly influence the sea-surface temperature (SST) response to anthropogenic greenhouse gas (GHG) forcing, accelerating warming in the Arctic while delaying it in the Antarctic.
Abstract: In recent decades, the Arctic has been warming and sea ice disappearing. By contrast, the Southern Ocean around Antarctica has been (mainly) cooling and sea-ice extent growing. We argue here that interhemispheric asymmetries in the mean ocean circulation, with sinking in the northern North Atlantic and upwelling around Antarctica, strongly influence the sea-surface temperature (SST) response to anthropogenic greenhouse gas (GHG) forcing, accelerating warming in the Arctic while delaying it in the Antarctic. Furthermore, while the amplitude of GHG forcing has been similar at the poles, significant ozone depletion only occurs over Antarctica. We suggest that the initial response of SST around Antarctica to ozone depletion is one of cooling and only later adds to the GHG-induced warming trend as upwelling of sub-surface warm water associated with stronger surface westerlies impacts surface properties. We organize our discussion around ‘climate response functions’ (CRFs), i.e. the response of the climate to ‘step’ changes in anthropogenic forcing in which GHG and/or ozone-hole forcing is abruptly turned on and the transient response of the climate revealed and studied. Convolutions of known or postulated GHG and ozone-hole forcing functions with their respective CRFs then yield the transient forced SST response (implied by linear response theory), providing a context for discussion of the differing warming/cooling trends in the Arctic and Antarctic. We speculate that the period through which we are now passing may be one in which the delayed warming of SST associated with GHG forcing around Antarctica is largely cancelled by the cooling effects associated with the ozone hole. By mid-century, however, ozone-hole effects may instead be adding to GHG warming around Antarctica but with diminished amplitude as the ozone hole heals. The Arctic, meanwhile, responding to GHG forcing but in a manner amplified by ocean heat transport, may continue to warm at an accelerating rate.
TL;DR: Recent analyses of the historical and projected wind, sea ice, circulation and bulk properties of the Southern Ocean in the updated Coupled Model Intercomparison Project phase 5 (CMIP5) ensemble are reviewed.
Abstract: The Southern Ocean is an important part of the global climate system, but its complex coupled nature makes both its present state and its response to projected future climate forcing difficult to model. Clear trends in wind, sea-ice extent and ocean properties emerged from multi-model intercomparison in the Coupled Model Intercomparison Project phase 3 (CMIP3). Here, we review recent analyses of the historical and projected wind, sea ice, circulation and bulk properties of the Southern Ocean in the updated Coupled Model Intercomparison Project phase 5 (CMIP5) ensemble. Improvements to the models include higher resolutions, more complex and better-tuned parametrizations of ocean mixing, and improved biogeochemical cycles and atmospheric chemistry. CMIP5 largely reproduces the findings of CMIP3, but with smaller inter-model spreads and biases. By the end of the twenty-first century, mid-latitude wind stresses increase and shift polewards. All water masses warm, and intermediate waters freshen, while bottom waters increase in salinity. Surface mixed layers shallow, warm and freshen, whereas sea ice decreases. The upper overturning circulation intensifies, whereas bottom water formation is reduced. Significant disagreement exists between models for the response of the Antarctic Circumpolar Current strength, for reasons that are as yet unclear.
TL;DR: This review provides a brief overview of the evolution and key features of various hard X-ray phase-contrast imaging methods of current interest in connection with translation to a wide range of imaging applications and makes some suggestions as to how the various PCI methods might be compared for performance.
Abstract: This review provides a brief overview, albeit from a somewhat personal perspective, of the evolution and key features of various hard X-ray phase-contrast imaging (PCI) methods of current interest in connection with translation to a wide range of imaging applications. Although such methods have already found wide-ranging applications using synchrotron sources, application to dynamic studies in a laboratory/clinical context, for example for in vivo imaging, has been slow due to the current limitations in the brilliance of compact laboratory sources and the availability of suitable high-performance X-ray detectors. On the theoretical side, promising new PCI methods are evolving which can record both components of the phase gradient in a single exposure and which can accept a relatively large spectral bandpass. In order to help to identify the most promising paths forward, we make some suggestions as to how the various PCI methods might be compared for performance with a particular view to identifying those which are the most efficient, given the fact that source performance is currently a key limiting factor on the improved performance and applicability of PCI systems, especially in the context of dynamic sample studies. The rapid ongoing development of both suitable improved sources and detectors gives strong encouragement to the view that hard X-ray PCI methods are poised for improved performance and an even wider range of applications in the near future.
TL;DR: An inversion method is presented to calculate the Hf/W ratios and ϵ182W values of the proto-Earth and impactor mantles for a given Moon-forming impact scenario.
Abstract: Geochemical evidence suggests that the material accreted by the Earth did not change in nature during Earth9s accretion, presumably because the inner protoplanetary disc had uniform isotopic composition similar to enstatite chondrites, aubrites and ungrouped achondrite NWA 5363/5400. Enstatite meteorites and the Earth were derived from the same nebular reservoir but diverged in their chemical evolutions, so no chondrite sample in meteorite collections is representative of the Earth9s building blocks. The similarity in isotopic composition (Δ 17 O, e 50 Ti and e 54 Cr) between lunar and terrestrial rocks is explained by the fact that the Moon-forming impactor came from the same region of the disc as other Earth-forming embryos, and therefore was similar in isotopic composition to the Earth. The heavy δ 30 Si values of the silicate Earth and the Moon relative to known chondrites may be due to fractionation in the solar nebula/protoplanetary disc rather than partitioning of silicon in Earth9s core. An inversion method is presented to calculate the Hf/W ratios and e 182 W values of the proto-Earth and impactor mantles for a given Moon-forming impact scenario. The similarity in tungsten isotopic composition between lunar and terrestrial rocks is a coincidence that can be explained in a canonical giant impact scenario if an early formed embryo (two-stage model age of 10–20 Myr) collided with the proto-Earth formed over a more protracted accretion history (two-stage model age of 30–40 Myr).
TL;DR: Tunable multiferroic heterostructures and devices provide great opportunities for next-generation reconfigurable radio frequency/microwave communication systems and radars, spintronics, sensors and memories.
Abstract: Electrical tuning of magnetism is of great fundamental and technical importance for fast, compact and ultra-low power electronic devices. Multiferroics, simultaneously exhibiting ferroelectricity and ferromagnetism, have attracted much interest owing to the capability of controlling magnetism by an electric field through magnetoelectric (ME) coupling. In particular, strong strain-mediated ME interaction observed in layered multiferroic heterostructures makes it practically possible for realizing electrically reconfigurable microwave devices, ultra-low power electronics and magnetoelectric random access memories (MERAMs). In this review, we demonstrate this remarkable E-field manipulation of magnetism in various multiferroic composite systems, aiming at the creation of novel compact, lightweight, energy-efficient and tunable electronic and microwave devices. First of all, tunable microwave devices are demonstrated based on ferrite/ferroelectric and magnetic-metal/ferroelectric composites, showing giant ferromagnetic resonance (FMR) tunability with narrow FMR linewidth. Then, E-field manipulation of magnetoresistance in multiferroic anisotropic magnetoresistance and giant magnetoresistance devices for achieving low-power electronic devices is discussed. Finally, E-field control of exchange-bias and deterministic magnetization switching is demonstrated in exchange-coupled antiferromagnetic/ferromagnetic/ferroelectric multiferroic hetero-structures at room temperature, indicating an important step towards MERAMs. In addition, recent progress in electrically non-volatile tuning of magnetic states is also presented. These tunable multiferroic heterostructures and devices provide great opportunities for next-generation reconfigurable radio frequency/microwave communication systems and radars, spintronics, sensors and memories.
TL;DR: A group of opinion leaders who modify their strategy accordingly to an objective functional with the aim of achieving opinion consensus are considered and the validity of the Boltzmann-type control approach and the capability of the leaders’ control to strategically lead the followers’ opinion are demonstrated.
Abstract: The study of formations and dynamics of opinions leading to the so-called opinion consensus is one of the most important areas in mathematical modelling of social sciences. Following the Boltzmann-type control approach recently introduced by the first two authors, we consider a group of opinion leaders who modify their strategy accordingly to an objective functional with the aim of achieving opinion consensus. The main feature of the Boltzmann-type control is that, owing to an instantaneous binary control formulation, it permits the minimization of the cost functional to be embedded into the microscopic leaders’ interactions of the corresponding Boltzmann equation. The related Fokker–Planck asymptotic limits are also derived, which allow one to give explicit expressions of stationary solutions. The results demonstrate the validity of the Boltzmann-type control approach and the capability of the leaders’ control to strategically lead the followers’ opinion.
TL;DR: It is shown how AIMD has enhanced the authors' understanding of the properties of liquid water and its constituent ions: the proton and the hydroxide ion.
Abstract: The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of intense activity over the last two decades. The significant increase in computational resources as well as the development of new and efficient algorithms has elevated this method to the status of a standard quantum mechanical tool that is used by both experimentalists and theoreticians. As AIMD computes the electronic structure from first principles, it is free of ad hoc parametrizations and has thus been applied to a large variety of physical and chemical problems. In particular, AIMD has provided microscopic insight into the structural and dynamical properties of aqueous solutions which are often challenging to probe experimentally. In this review, after a brief theoretical description of the Born-Oppenheimer and Car-Parrinello molecular dynamics formalisms, we show how AIMD has enhanced our understanding of the properties of liquid water and its constituent ions: the proton and the hydroxide ion. Thereafter, a broad overview of the application of AIMD to other aqueous systems, such as solvated organic molecules and inorganic ions, is presented. We also briefly describe the latest theoretical developments made in AIMD, such as methods for enhanced sampling and the inclusion of nuclear quantum effects.
TL;DR: Steering the particle with an external magnetic field, it is shown that the formation of the dense phase results from the collisions heads-on of the particles and is intrinsically non-equilibrium and a novel principle of organization for systems without detailed balance.
Abstract: Light-activated self-propelled colloids are synthesized and their active motion is studied using optical microscopy. We propose a versatile route using different photoactive materials, and demonstrate a multiwavelength activation and propulsion. Thanks to the photoelectrochemical properties of two semiconductor materials (α-Fe2O3 and TiO2), a light with an energy higher than the bandgap triggers the reaction of decomposition of hydrogen peroxide and produces a chemical cloud around the particle. It induces a phoretic attraction with neighbouring colloids as well as an osmotic self-propulsion of the particle on the substrate. We use these mechanisms to form colloidal cargos as well as self-propelled particles where the light-activated component is embedded into a dielectric sphere. The particles are self-propelled along a direction otherwise randomized by thermal fluctuations, and exhibit a persistent random walk. For sufficient surface density, the particles spontaneously form ‘living crystals’ which are mobile, break apart and reform. Steering the particle with an external magnetic field, we show that the formation of the dense phase results from the collisions heads-on of the particles. This effect is intrinsically non-equilibrium and a novel principle of organization for systems without detailed balance. Engineering families of particles self-propelled by different wavelength demonstrate a good understanding of both the physics and the chemistry behind the system and points to a general route for designing new families of self-propelled particles.
TL;DR: In this article, the basics of single-photon counting in complementary metal oxide semiconductors, through singlephoton avalanche diodes (SPADs), and the making of miniaturized pixels with photon-counting capability based on SPADs are described.
Abstract: This paper describes the basics of single-photon counting in complementary metal oxide semiconductors, through single-photon avalanche diodes (SPADs), and the making of miniaturized pixels with photon-counting capability based on SPADs. Some applications, which may take advantage of SPAD image sensors, are outlined, such as fluorescence-based microscopy, three-dimensional time-of-flight imaging and biomedical imaging, to name just a few. The paper focuses on architectures that are best suited to those applications and the trade-offs they generate. In this context, architectures are described that efficiently collect the output of single pixels when designed in large arrays. Off-chip readout circuit requirements are described for a variety of applications in physics, medicine and the life sciences. Owing to the dynamic nature of SPADs, designs featuring a large number of SPADs require careful analysis of the target application for an optimal use of silicon real estate and of limited readout bandwidth. The paper also describes the main trade-offs involved in architecting such chips and the solutions adopted with focus on scalability and miniaturization.
TL;DR: A simple method for the synthesis of thermoelectric (TE) composite materials by ball-milling the insoluble and infusible metal coordination polymers with other polymer solutions for solution-processed flexible TE devices is put forward.
Abstract: In this article, we put forward a simple method for the synthesis of thermoelectric (TE) composite materials. Both n- and p-type composites were obtained by ball-milling the insoluble and infusible metal coordination polymers with other polymer solutions. The particle size, film morphology and composition were characterized by dynamic light scattering, scanning electron microscopy, transmission electron microscopy and energy-dispersive X-ray spectroscopy. The TE properties of the drop-cast composite film were measured at different temperatures. An inkjet-printed flexible device was fabricated and the output voltage and short-circuit current at various hot-side temperatures (Thot) and temperature gradients (ΔT) were tested. The composite material not only highly maintained the TE properties of the pristine material but also greatly improved its processability. This method can be extended to other insoluble and infusible TE materials for solution-processed flexible TE devices.
TL;DR: This work reviews the two key mechanisms by which kinetic processes drive an exoplanet atmosphere out of equilibrium are photochemistry and transport-induced quenching and examines some of the current evidence for kinetic processes on extrasolar planets.
Abstract: Chemical kinetics plays an important role in controlling the atmospheric composition of all planetary atmospheres, including those of extrasolar planets. For the hottest exoplanets, the composition can closely follow thermochemical-equilibrium predictions, at least in the visible and infrared photosphere at dayside (eclipse) conditions. However, for atmospheric temperatures , and in the uppermost atmosphere at any temperature, chemical kinetics matters. The two key mechanisms by which kinetic processes drive an exoplanet atmosphere out of equilibrium are photochemistry and transport-induced quenching. I review these disequilibrium processes in detail, discuss observational consequences and examine some of the current evidence for kinetic processes on extrasolar planets.
TL;DR: In this model, the volatile loss requires preferential delivery and retention of late-accreted volatiles to the Earth compared with the Moon, and Parent-body size and the existence of early atmospheres are likely to represent fundamental controls on planetary volatile retention or loss.
Abstract: The Moon is depleted in volatile elements relative to the Earth and Mars. Low abundances of volatile elements, fractionated stable isotope ratios of S, Cl, K and Zn, high μ (238U/204Pb) and long-term Rb/Sr depletion are distinguishing features of the Moon, relative to the Earth. These geochemical characteristics indicate both inheritance of volatile-depleted materials that formed the Moon and planets and subsequent evaporative loss of volatile elements that occurred during lunar formation and differentiation. Models of volatile loss through localized eruptive degassing are not consistent with the available S, Cl, Zn and K isotopes and abundance data for the Moon. The most probable cause of volatile depletion is global-scale evaporation resulting from a giant impact or a magma ocean phase where inefficient volatile loss during magmatic convection led to the present distribution of volatile elements within mantle and crustal reservoirs. Problems exist for models of planetary volatile depletion following giant impact. Most critically, in this model, the volatile loss requires preferential delivery and retention of late-accreted volatiles to the Earth compared with the Moon. Different proportions of late-accreted mass are computed to explain present-day distributions of volatile and moderately volatile elements (e.g. Pb, Zn; 5 to >10%) relative to highly siderophile elements (approx. 0.5%) for the Earth. Models of early magma ocean phases may be more effective in explaining the volatile loss. Basaltic materials (e.g. eucrites and angrites) from highly differentiated airless asteroids are volatile-depleted, like the Moon, whereas the Earth and Mars have proportionally greater volatile contents. Parent-body size and the existence of early atmospheres are therefore likely to represent fundamental controls on planetary volatile retention or loss.
TL;DR: The technical derivation of the sparse mean- field optimal control is realized by the simultaneous development of the mean-field limit of the equations governing the followers dynamics together with the Γ-limit of the finite dimensional sparse optimal control problems.
Abstract: We introduce the rigorous limit process connecting finite dimensional sparse optimal control problems with ODE constraints, modelling parsimonious interventions on the dynamics of a moving populati...
TL;DR: The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe–Salpeter equation formalisms, are outlined.
Abstract: Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.
TL;DR: In this article, the authors review the static Oseen-Frank theory and survey some recent progress on the existence, regularity, uniqueness and large time asymptotic of the hydrodynamic flow of nematic liquid crystals.
Abstract: The study of hydrodynamics of liquid crystals leads to many fascinating mathematical problems, which has prompted various interesting works recently. This article reviews the static Oseen–Frank theory and surveys some recent progress on the existence, regularity, uniqueness and large time asymptotic of the hydrodynamic flow of nematic liquid crystals. We will also propose a few interesting questions for future investigations.
TL;DR: Localized structures (LSs) in dissipative media appear in various fields of natural science such as biology, chemistry, plant ecology, optics and laser physics as mentioned in this paper, and have made significant contributions in recent years.
Abstract: Localized structures (LSs) in dissipative media appear in various fields of natural science such as biology, chemistry, plant ecology, optics and laser physics. The proposal for this Theme Issue was to gather specialists from various fields of nonlinear science towards a cross-fertilization among active areas of research. This is a cross-disciplinary area of research dominated by nonlinear optics due to potential applications for all-optical control of light, optical storage and information processing. This Theme Issue contains contributions from 18 active groups involved in the LS field and have all made significant contributions in recent years.
TL;DR: In this paper, an introduction to the new subject of nonlinear dispersive Hamiltonian equations on graphs is given, focusing on recently established properties of solutions in the case of the nonlinear Schrodinger (NLS) equation.
Abstract: In this paper, an introduction to the new subject of nonlinear dispersive Hamiltonian equations on graphs is given. The focus is on recently established properties of solutions in the case of the nonlinear Schrodinger (NLS) equation. Special consideration is given to the existence and behaviour of solitary solutions. Two subjects are discussed in some detail concerning the NLS equation on a star graph: the standing waves of the NLS equation on a graph with a δ interaction at the vertex, and the scattering of fast solitons through a Y-junction in the cubic case. The emphasis is on a description of concepts and results and on physical context, without reporting detailed proofs; some perspectives and more ambitious open problems are discussed.
TL;DR: It is found that the stochastic tendency perturbation schemes helped to reduce excessively strong convective activity especially over the Maritime Continent and the tropical Western Pacific, leading to reduced biases of the outgoing longwave radiation, cloud cover, precipitation and near-surface winds.
Abstract: The finite resolution of general circulation models of the coupled atmosphere–ocean system and the effects of sub-grid-scale variability present a major source of uncertainty in model simulations on all time scales. The European Centre for Medium-Range Weather Forecasts has been at the forefront of developing new approaches to account for these uncertainties. In particular, the stochastically perturbed physical tendency scheme and the stochastically perturbed backscatter algorithm for the atmosphere are now used routinely for global numerical weather prediction. The European Centre also performs long-range predictions of the coupled atmosphere–ocean climate system in operational forecast mode, and the latest seasonal forecasting system—System 4—has the stochastically perturbed tendency and backscatter schemes implemented in a similar way to that for the medium-range weather forecasts. Here, we present results of the impact of these schemes in System 4 by contrasting the operational performance on seasonal time scales during the retrospective forecast period 1981–2010 with comparable simulations that do not account for the representation of model uncertainty. We find that the stochastic tendency perturbation schemes helped to reduce excessively strong convective activity especially over the Maritime Continent and the tropical Western Pacific, leading to reduced biases of the outgoing longwave radiation (OLR), cloud cover, precipitation and near-surface winds. Positive impact was also found for the statistics of the Madden–Julian oscillation (MJO), showing an increase in the frequencies and amplitudes of MJO events. Further, the errors of El Nino southern oscillation forecasts become smaller, whereas increases in ensemble spread lead to a better calibrated system if the stochastic tendency is activated. The backscatter scheme has overall neutral impact. Finally, evidence for noise-activated regime transitions has been found in a cluster analysis of mid-latitude circulation regimes over the Pacific–North America region.