A statistical mechanical approach for the computation of the climatic response to general forcings

The climate belongs to the class of non-equilibrium forced and dissipative systems, for which most results of quasi-equilibrium statistical mechanics, including the fluctuation-dissipation theorem, do not apply. In this paper we show for the first time how the Ruelle linear response theory, developed for studying rigorously the impact of perturbations on general observables of non-equilibrium statistical mechanical systems, can be applied with great success to analyze the climatic response to general forcings. The crucial value of the Ruelle theory lies in the fact that it allows to compute the response of the system in terms of expectation values of explicit and computable functions of the phase space averaged over the invariant measure of the unperturbed state. We choose as test bed a classical version of the Lorenz 96 model, which, in spite of its simplicity, has a well-recognized prototypical value as it is a spatially extended one-dimensional model and presents the basic ingredients, such as dissipation, advection and the presence of an external forcing, of the actual atmosphere. We recapitulate the main aspects of the general response theory and propose some new general results. We then analyze the frequency dependence of the response of both local and global observables to perturbations having localized as well as global spatial patterns. We derive analytically several properties of the corresponding susceptibilities, such as asymptotic behavior, validity of Kramers-Kronig relations, and sum rules, whose main ingredient is the causality principle. We show that all the coefficients of the leading asymptotic expansions as well as the integral constraints can be written as linear function of parameters that describe the unperturbed properties of the system, such as its average energy. Some newly obtained empirical closure equations for such parameters allow to define such properties as an explicit function of the unperturbed forcing parameter alone for a general class of chaotic Lorenz 96 models. We then verify the theoretical predictions from the outputs of the simulations up to a high degree of precision. The theory is used to explain differences in the response of local and global observables, to define the intensive properties of the system, which do not depend on the spatial resolution of the Lorenz 96 model, and to generalize the concept of climate sensitivity to all time scales. We also show how to reconstruct the linear Green function, which maps perturbations of general time patterns into changes in the expectation value of the considered observable for finite as well as infinite time. Finally, we propose a simple yet general methodology to study general Climate Change problems on virtually any time scale by resorting to only well selected simulations, and by taking full advantage of ensemble methods. The specific case of globally averaged surface temperature response to a general pattern of change of the CO2 concentration is discussed. We believe that the proposed approach may constitute a mathematically rigorous and practically very effective way to approach the problem of climate sensitivity, climate prediction, and climate change from a radically new perspective.

Four-dimensional variational data assimilation for high resolution nested models

Four-dimensional variational data assimilation (4D-Var) is used in environmental prediction to estimate the state of a system from measurements. When 4D-Var is applied in the context of high resolution nested models, problems may arise in the representation of spatial scales longer than the domain of the model. In this paper we study how well 4D-Var is able to estimate the whole range of spatial scales present in one-way nested models. Using a model of the one-dimensional advection–diffusion equation we show that small spatial scales that are observed can be captured by a 4D-Var assimilation, but that information in the larger scales may be degraded. We propose a modification to 4D-Var which allows a better representation of these larger scales.

Host–guest supramolecular interactions in the coordination compounds of 4,4′-azobis(pyridine) with MnX2(X = NCS–, NCNCN–, and PF6–): structural analyses and theoretical study

Three new Mn(II) coordination compounds {[Mn(NCNCN)2(azpy)]·0.5azpy}n (1), {[Mn(NCS)2(azpy)(CH3OH)2]·azpy}n (2), and [Mn(azpy)2(H2O)4][Mn(azpy)(H2O)5]·4PF6·H2O·5.5azpy (3) (where azpy = 4,4'-azobis-(pyridine)) have been synthesized by self-assembly of the primary ligands, dicyanamide, thiocyanate, and hexafluorophosphate, respectively, together with azpy as the secondary spacer. All three complexes were characterized by elemental analyses, IR spectroscopy, thermal analyses, and single crystal X-ray crystallography. The structural analyses reveal that complex 1 forms a two-dimensional (2D) grid sheet motif These sheets assemble to form a microporous framework that incorporates coordination-free azpy by host-guest pi center dot center dot center dot pi. and C-H center dot center dot center dot N hydrogen bonding interactions. Complex 2 features azpy bridged one-dimensional (ID) chains of centrosymmetric [Mn(NCS)(2)(CH3OH)(2)} units which form a 2D porous sheet via a CH3 center dot center dot center dot pi supramolecular interaction. A guest azpy molecule is incorporated within the pores by strong H-bonding interactions. Complex 3 affords a 0-D motif with two monomeric Mn(II) units in the asymmetric unit. There exist pi center dot center dot center dot pi, anion center dot center dot center dot pi, and strong hydrogen bonding interactions between the azpy, water, and the anions. Density functional theory (DFT) calculations, at the M06/6-31+G* level of theory, are used to characterize a great variety of interactions that explicitly show the importance of host-guest supramolecular interactions for the stabilization of coordination compounds and creation of the fascinating three-dimensional (3D) architecture of the title compounds.

A model of the three-dimensional evolution of Arctic melt ponds on first-year and multiyear sea ice

During winter the ocean surface in polar regions freezes over to form sea ice. In the summer the upper layers of sea ice and snow melts producing meltwater that accumulates in Arctic melt ponds on the surface of sea ice. An accurate estimate of the fraction of the sea ice surface covered in melt ponds is essential for a realistic estimate of the albedo for global climate models. We present a melt-pond–sea-ice model that simulates the three-dimensional evolution of melt ponds on an Arctic sea ice surface. The advancements of this model compared to previous models are the inclusion of snow topography; meltwater transport rates are calculated from hydraulic gradients and ice permeability; and the incorporation of a detailed one-dimensional, thermodynamic radiative balance. Results of model runs simulating first-year and multiyear sea ice are presented. Model results show good agreement with observations, with duration of pond coverage, pond area, and ice ablation comparing well for both the first-year ice and multiyear ice cases. We investigate the sensitivity of the melt pond cover to changes in ice topography, snow topography, and vertical ice permeability. Snow was found to have an important impact mainly at the start of the melt season, whereas initial ice topography strongly controlled pond size and pond fraction throughout the melt season. A reduction in ice permeability allowed surface flooding of relatively flat, first-year ice but had little impact on the pond coverage of rougher, multiyear ice. We discuss our results, including model shortcomings and areas of experimental uncertainty.

A three-dimensional open-framework indium selenide: [C7H10N][In9Se14]

An open-framework indium selenide, [C7H10N][In9Se14], has been prepared under solvothermal conditions in the presence of 3,5-dimethylpyridine, and characterized by single crystal diffraction, thermogravimetry, elemental analysis, FTIR spectroscopy and UV-Vis diffuse reflectance. The crystal structure of [C7H10N][In9Se14] contains an unusual building unit, in which corner-linked and edge-linked InSe45- tetrahedra coexist. The presence of one-dimensional circular channels, of ca. 6 Å diameter, results in approximately 25% of solvent accessible void space.

Estimating Lorenz's reference state in an ocean with a nonlinear equation of state for seawater

The study of the mechanical energy budget of the oceans using Lorenz available potential energy (APE) theory is based on knowledge of the adiabatically re-arranged Lorenz reference state of minimum potential energy. The compressible and nonlinear character of the equation of state for seawater has been thought to cause the reference state to be ill-defined, casting doubt on the usefulness of APE theory for investigating ocean energetics under realistic conditions. Using a method based on the volume frequency distribution of parcels as a function of temperature and salinity in the context of the seawater Boussinesq approximation, which we illustrate using climatological data, we show that compressibility effects are in fact minor. The reference state can be regarded as a well defined one-dimensional function of depth, which forms a surface in temperature, salinity and density space between the surface and the bottom of the ocean. For a very small proportion of water masses, this surface can be multivalued and water parcels can have up to two statically stable levels in the reference density profile, of which the shallowest is energetically more accessible. Classifying parcels from the surface to the bottom gives a different reference density profile than classifying in the opposite direction. However, this difference is negligible. We show that the reference state obtained by standard sorting methods is equivalent, though computationally more expensive, to the volume frequency distribution approach. The approach we present can be applied systematically and in a computationally efficient manner to investigate the APE budget of the ocean circulation using models or climatological data.

Analysis of convectively-generated gravity waves in mesoscale model simulations and wind profiler observations

The characteristics of convectively-generated gravity waves during an episode of deep convection near the coast of Wales are examined in both high resolution mesoscale simulations [with the (UK) Met Oce Unified Model] and in observations from a Mesosphere-Stratosphere-Troposphere (MST) wind profiling Doppler radar. Deep convection reached the tropopause and generated vertically propagating, high frequency waves in the lower stratosphere that produced vertical velocity perturbations O(1 m/s). Wavelet analysis is applied in order to determine the characteristic periods and wavelengths of the waves. In both the simulations and observations, the wavelet spectra contain several distinct preferred scales indicated by multiple spectral peaks. The peaks are most pronounced in the horizontal spectra at several wavelengths less than 50 km. Although these peaks are most clear and of largest amplitude in the highest resolution simulations (with 1 km horizontal grid length), they are also evident in coarser simulations (with 4 km horizontal grid length). Peaks also exist in the vertical and temporal spectra (between approximately 2.5 and 4.5 km, and 10 to 30 minutes, respectively) with good agreement between simulation and observation. Two-dimensional (wavenumber-frequency) spectra demonstrate that each of the selected horizontal scales contains peaks at each of preferred temporal scales revealed by the one- dimensional spectra alone.

On integral equation and least squares methods for scattering by diffraction gratings

In this paper we consider the scattering of a plane acoustic or electromagnetic wave by a one-dimensional, periodic rough surface. We restrict the discussion to the case when the boundary is sound soft in the acoustic case, perfectly reflecting with TE polarization in the EM case, so that the total field vanishes on the boundary. We propose a uniquely solvable first kind integral equation formulation of the problem, which amounts to a requirement that the normal derivative of the Green's representation formula for the total field vanish on a horizontal line below the scattering surface. We then discuss the numerical solution by Galerkin's method of this (ill-posed) integral equation. We point out that, with two particular choices of the trial and test spaces, we recover the so-called SC (spectral-coordinate) and SS (spectral-spectral) numerical schemes of DeSanto et al., Waves Random Media, 8, 315-414 1998. We next propose a new Galerkin scheme, a modification of the SS method that we term the SS* method, which is an instance of the well-known dual least squares Galerkin method. We show that the SS* method is always well-defined and is optimally convergent as the size of the approximation space increases. Moreover, we make a connection with the classical least squares method, in which the coefficients in the Rayleigh expansion of the solution are determined by enforcing the boundary condition in a least squares sense, pointing out that the linear system to be solved in the SS* method is identical to that in the least squares method. Using this connection we show that (reflecting the ill-posed nature of the integral equation solved) the condition number of the linear system in the SS* and least squares methods approaches infinity as the approximation space increases in size. We also provide theoretical error bounds on the condition number and on the errors induced in the numerical solution computed as a result of ill-conditioning. Numerical results confirm the convergence of the SS* method and illustrate the ill-conditioning that arises.

An adaptive finite element water column model using the Mellor-Yamada level 2.5 turbulence closure scheme

A one-dimensional water column model using the Mellor and Yamada level 2.5 parameterization of vertical turbulent fluxes is presented. The model equations are discretized with a mixed finite element scheme. Details of the finite element discrete equations are given and adaptive mesh refinement strategies are presented. The refinement criterion is an "a posteriori" error estimator based on stratification, shear and distance to surface. The model performances are assessed by studying the stress driven penetration of a turbulent layer into a stratified fluid. This example illustrates the ability of the presented model to follow some internal structures of the flow and paves the way for truly generalized vertical coordinates. (c) 2005 Elsevier Ltd. All rights reserved.

A comparison of two methods for developing the linearization of a shallow-water model

We develop the linearization of a semi-implicit semi-Lagrangian model of the one-dimensional shallow-water equations using two different methods. The usual tangent linear model, formed by linearizing the discrete nonlinear model, is compared with a model formed by first linearizing the continuous nonlinear equations and then discretizing. Both models are shown to perform equally well for finite perturbations. However, the asymptotic behaviour of the two models differs as the perturbation size is reduced. This leads to difficulties in showing that the models are correctly coded using the standard tests. To overcome this difficulty we propose a new method for testing linear models, which we demonstrate both theoretically and numerically. © Crown copyright, 2003. Royal Meteorological Society

Case study of the use of remotely sensed data for modeling flood inundation on the river Severn, UK.

A methodology for using remotely sensed data to both generate and evaluate a hydraulic model of floodplain inundation is presented for a rural case study in the United Kingdom: Upton-upon-Severn. Remotely sensed data have been processed and assembled to provide an excellent test data set for both model construction and validation. In order to assess the usefulness of the data and the issues encountered in their use, two models for floodplain inundation were constructed: one based on an industry standard one-dimensional approach and the other based on a simple two-dimensional approach. The results and their implications for the future use of remotely sensed data for predicting flood inundation are discussed. Key conclusions for the use of remotely sensed data are that care must be taken to integrate different data sources for both model construction and validation and that improvements in ground height data shift the focus in terms of model uncertainties to other sources such as boundary conditions. The differences between the two models are found to be of minor significance.

On the evolution of the solar wind between 1 and 5 AU at the time of the Cassini Jupiter flyby: Multispacecraft observations of interplanetary coronal mass ejections including the formation of a merged interaction region

The Cassini flyby of Jupiter occurred at a time near solar maximum. Consequently, the pre-Jupiter data set reveals clear and numerous transient perturbations to the Parker Spiral solar wind structure. Limited plasma data are available at Cassini for this period due to pointing restrictions imposed on the instrument. This renders the identification of the nature of such structures ambiguous, as determinations based on the magnetic field data alone are unreliable. However, a fortuitous alignment of the planets during this encounter allowed us to trace these structures back to those observed previously by the Wind spacecraft near the Earth. Of the phenomena that we are satisfactorily able to trace back to their manifestation at 1 AU, two are identified as being due to interplanetary coronal mass ejections. One event at Cassini is shown to be a merged interaction region, which is formed from the compression of a magnetic cloud by two anomalously fast solar wind streams. The flux-rope structure associated with this magnetic cloud is not as apparent at Cassini and has most likely been compressed and deformed. Confirmation of the validity of the ballistic projections used here is provided by results obtained from a one-dimensional magnetohydrodynamic projection of solar wind parameters measured upstream near the Earth. It is found that when the Earth and Cassini are within a few tens of degrees in heliospheric longitude, the results of this one-dimensional model predict the actual conditions measured at 5 AU to an impressive degree. Finally, the validity of the use of such one-dimensional projections in obtaining quasi-solar wind parameters at the outer planets is discussed.

Moving boundary value problems for the wave equation

We study certain boundary value problems for the one-dimensional wave equation posed in a time-dependent domain. The approach we propose is based on a general transform method for solving boundary value problems for integrable nonlinear PDE in two variables, that has been applied extensively to the study of linear parabolic and elliptic equations. Here we analyse the wave equation as a simple illustrative example to discuss the particular features of this method in the context of linear hyperbolic PDEs, which have not been studied before in this framework.

Boundary value problems for the N-wave interaction equations

We consider boundary value problems for the N-wave interaction equations in one and two space dimensions, posed for x [greater-or-equal, slanted] 0 and x,y [greater-or-equal, slanted] 0, respectively. Following the recent work of Fokas, we develop an inverse scattering formalism to solve these problems by considering the simultaneous spectral analysis of the two ordinary differential equations in the associated Lax pair. The solution of the boundary value problems is obtained through the solution of a local Riemann–Hilbert problem in the one-dimensional case, and a nonlocal Riemann–Hilbert problem in the two-dimensional case.