Cost effectiveness of a combination of instruments for global warming: a quantitative approach for Spain

4 p.

The basque ecological debt: global socioecological impacts of a small open economy

4 p.

Linking Reduced Deforestation and a Global Carbon Market: Impacts on Costs, Financial Flows, and Technological Innovation

25 p.

Local and Global Externalities, Environmental Policies and Growth

33 p.

Generation of an extreme ultraviolet supercontinuum in a two-color laser field

We theoretically investigate the high-order harmonic generation in a helium atom with a two-color optical field synthesized by an intense 6 fs pulse at 800 nm and a relatively weak 21.3 fs pulse at 400 nm. When the frequency-doubled pulse is properly time shifted with respect to the fundamental pulse, an ultrabroad extreme ultraviolet supercontinuum spectrum with a 148 eV spectral width can be generated which directly creates an isolated 65 as pulse even without phase compensation. We explain this extraordinary phenomenon by analyzing maximum electron kinetic energies at different return times.

Local air pollution and global climate change taxes: a distributional analysis

25 p.

The influence of global warming on freshwater plankton communities in Britain

The likely response of freshwater plankton to the direct and indirect effects of sustained global warming are summarized. The increase in CO2 posited by climatologists will have a direct effect on many biological processes, and an even more important indirect effect on the global climate. Lake plankton populations are relatively well buffered against sudden fluctuations in temperature but can react in unexpected ways to seasonal changes in the wind speed, with effects on seasonal growth and succession of plankton. The direct

Feira de São Cristóvão: uma incursão sobre os estudos na área e a tentativa de aproximação à relação global-local

O presente trabalho se propõe fazer uma aproximação aos estudos sobre a tradicionalmente chamada Feira de São Cristóvão, levando em consideração a relação entre os agentes partícipes e a dinâmica no espaço. O objetivo é compreender melhor a força que move os atores no sentido da mudança da forma da feira para a forma do Centro Luiz Gonzaga de Tradições Nordestinas (CLGTN), e assim me aproximar da seguinte questão: Por que uma forma de comércio como a modelada na Feira de São Cristóvão, popularmente conhecida como feira dos paraíbas, sobrevive à força das mudanças operadas no ramo, dando lugar aos sofistificados shopping-centers? Para isso, faço uma aproximação ao estado de arte da pesquisa na área com base nas seguintes categorias de análise: a Feira como forma de produção do espaço e a relação Forma-Conteúdo, a relação espaço-identidade na feira e a relação entre agentes internos e externos no Espaço. Vendo a migração como movimento responsável pela constituição de um espaço social e territorialmente diferenciado do nordestino na cidade do Rio de Janeiro, é por ela que inicio a exposição. Esta se continua com a análise dos trabalhos escolhidos para estudo, via as categorias indicadas e, com um capítulo no qual procuro repensar a feira a partir da relação global-local que vem referenciando as reflexões acumuladas na área do urbano a partir da segunda metade do século XX. Por fim, concluo observando que a permanência da feira se deve a um duplo movimento de resistência-absorção que, se redefinindo no tempo e no espaço, não consegue, entretanto, apagar os traços da tradição que lhe deu origem.

First principles based multiparadigm modeling of electronic structures and dynamics

Electronic structures and dynamics are the key to linking the material composition and structure to functionality and performance.

An essential issue in developing semiconductor devices for photovoltaics is to design materials with optimal band gaps and relative positioning of band levels. Approximate DFT methods have been justified to predict band gaps from KS/GKS eigenvalues, but the accuracy is decisively dependent on the choice of XC functionals. We show here for CuInSe₂ and CuGaSe₂, the parent compounds of the promising CIGS solar cells, conventional LDA and GGA obtain gaps of 0.0-0.01 and 0.02-0.24 eV (versus experimental values of 1.04 and 1.67 eV), while the historically first global hybrid functional, B3PW91, is surprisingly the best, with band gaps of 1.07 and 1.58 eV. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a MAD of only 0.09 eV, which is substantially better than all modern hybrid functionals, including B3LYP (MAD of 0.19 eV) and screened hybrid functional HSE06 (MAD of 0.18 eV).

The laboratory performance of CIGS solar cells (> 20% efficiency) makes them promising candidate photovoltaic devices. However, there remains little understanding of how defects at the CIGS/CdS interface affect the band offsets and interfacial energies, and hence the performance of manufactured devices. To determine these relationships, we use the B3PW91 hybrid functional of DFT with the AEP method that we validate to provide very accurate descriptions of both band gaps and band offsets. This confirms the weak dependence of band offsets on surface orientation observed experimentally. We predict that the CBO of perfect CuInSe₂/CdS interface is large, 0.79 eV, which would dramatically degrade performance. Moreover we show that band gap widening induced by Ga adjusts only the VBO, and we find that Cd impurities do not significantly affect the CBO. Thus we show that Cu vacancies at the interface play the key role in enabling the tunability of CBO. We predict that Na further improves the CBO through electrostatically elevating the valence levels to decrease the CBO, explaining the observed essential role of Na for high performance. Moreover we find that K leads to a dramatic decrease in the CBO to 0.05 eV, much better than Na. We suggest that the efficiency of CIGS devices might be improved substantially by tuning the ratio of Na to K, with the improved phase stability of Na balancing phase instability from K. All these defects reduce interfacial stability slightly, but not significantly.

A number of exotic structures have been formed through high pressure chemistry, but applications have been hindered by difficulties in recovering the high pressure phase to ambient conditions (i.e., one atmosphere and room temperature). Here we use dispersion-corrected DFT (PBE-ulg flavor) to predict that above 60 GPa the most stable form of N₂O (the laughing gas in its molecular form) is a 1D polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03-0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions both polymers relax below 14 GPa to the same stable non-planar trans-polymer, accompanied by possible electronic structure transitions. The predicted phonon spectrum and dissociation kinetics validate the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a new type of conducting polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions.

Modeling non-adiabatic electron dynamics has been a long-standing challenge for computational chemistry and materials science, and the eFF method presents a cost-efficient alternative. However, due to the deficiency of FSG representation, eFF is limited to low-Z elements with electrons of predominant s-character. To overcome this, we introduce a formal set of ECP extensions that enable accurate description of p-block elements. The extensions consist of a model representing the core electrons with the nucleus as a single pseudo particle represented by FSG, interacting with valence electrons through ECPs. We demonstrate and validate the ECP extensions for complex bonding structures, geometries, and energetics of systems with p-block character (C, O, Al, Si) and apply them to study materials under extreme mechanical loading conditions.

Despite its success, the eFF framework has some limitations, originated from both the design of Pauli potentials and the FSG representation. To overcome these, we develop a new framework of two-level hierarchy that is a more rigorous and accurate successor to the eFF method. The fundamental level, GHA-QM, is based on a new set of Pauli potentials that renders exact QM level of accuracy for any FSG represented electron systems. To achieve this, we start with using exactly derived energy expressions for the same spin electron pair, and fitting a simple functional form, inspired by DFT, against open singlet electron pair curves (H₂ systems). Symmetric and asymmetric scaling factors are then introduced at this level to recover the QM total energies of multiple electron pair systems from the sum of local interactions. To complement the imperfect FSG representation, the AMPERE extension is implemented, and aims at embedding the interactions associated with both the cusp condition and explicit nodal structures. The whole GHA-QM+AMPERE framework is tested on H element, and the preliminary results are promising.

Observations and Modeling of Tropical Planetary Atmospheres

This thesis is a comprised of three different projects within the topic of tropical atmospheric dynamics. First, I analyze observations of thermal radiation from Saturn’s atmosphere and from them, determine the latitudinal distribution of ammonia vapor near the 1.5-bar pressure level. The most prominent feature of the observations is the high brightness temperature of Saturn’s subtropical latitudes on either side of the equator. After comparing the observations to a microwave radiative transfer model, I find that these subtropical bands require very low ammonia relative humidity below the ammonia cloud layer in order to achieve the high brightness temperatures observed. We suggest that these bright subtropical bands represent dry zones created by a meridionally overturning circulation.

Second, I use a dry atmospheric general circulation model to study equatorial superrotation in terrestrial atmospheres. A wide range of atmospheres are simulated by varying three parameters: the pole-equator radiative equilibrium temperature contrast, the convective lapse rate, and the planetary rotation rate. A scaling theory is developed that establishes conditions under which superrotation occurs in terrestrial atmospheres. The scaling arguments show that superrotation is favored when the off-equatorial baroclinicity and planetary rotation rates are low. Similarly, superrotation is favored when the convective heating strengthens, which may account for the superrotation seen in extreme global-warming simulations.

Third, I use a moist slab-ocean general circulation model to study the impact of a zonally-symmetric continent on the distribution of monsoonal precipitation. I show that adding a hemispheric asymmetry in surface heat capacity is sufficient to cause symmetry breaking in both the spatial and temporal distribution of precipitation. This spatial symmetry breaking can be understood from a large-scale energetic perspective, while the temporal symmetry breaking requires consideration of the dynamical response to the heat capacity asymmetry and the seasonal cycle of insolation. Interestingly, the idealized monsoonal precipitation bears resemblance to precipitation in the Indian monsoon sector, suggesting that this work may provide insight into the causes of the temporally asymmetric distribution of precipitation over southeast Asia.