A influência dos elementos da primeira série de transição nas propriedades eletrônicas de aglomerados de paládio: um estudo baseado na Teoria do Funcional de Densidade (TFD)

Na área da catálise, interações de moléculas pequenas como H2,N2,O2, CO, NO etc, com aglomerados metálicos, têm nas suas adsorções químicas etapa fundamental nas atividades catalíticas. O paládio está entre os metais mais empregados em catalisadores usados em muitos processos catalíticos heterogêneos. Neste presente trabalho foi realizada uma série de cálculos baseado na Teoria do Funcional de Densidade (TFD ou DFT) empregando o método BP86/LANL2DZ/6-311+G(d,p) para estudar a adsorção da molécula NO que foi utilizada como protótipo molecular para interagir sobre aglomerados de paládio puros e dopados com metais de transição da primeira série de transição (Pd3M e Pd9M). Neste contexto, o escopo deste trabalho foi: (i) obter informações a respeito das possíveis alterações estruturais e eletrônicas ocorridas em aglomerados de paládio quando dopados com metais da primeira série de transição (MT), (ii) estudar as alterações no comportamento do átomo de paládio, nos seus respectivos aglomerados puros, frente aos aglomerados dopados com metais de transição da primeira série,(iii) buscar possíveis padrões de influência dos MT nas propriedades de aglomerados de paládio (ex: energias dos orbitais de fronteira, transferências eletrônicas de doação e retrodoação, densidades de spin, hibridizações dos orbitais responsáveis pelas ligações com moléculas adsorventes etc). Após a realização dos cálculos baseados na DFT, os resultados mostram que, para o estudo sobre os aglomerados contendo quatro átomos, foi obtida correlação direta entre a carga adquirida pelo metal M dentro do aglomerado metálico e os orbitais moleculares de fronteira LUMO calculados para Pd3M. Esta correlação direta não se mantém quando o tamanho do aglomerado de paládio é aumento de quatro para dez átomos. A energia de adsorção apresentada pela molécula de NO apresenta boa correlação com a energia do LUMO, independentemente do número de átomos e da geometria do aglomerado e da natureza do metal dopante. A molécula de NO adsorve mais favoravelmente no modo Bridge, independentemente de qual metal está dopando o aglomerado de Pd9M. Entretanto, para o aglomerado de Pd3M, o modo de adsorção dependerá da natureza do metal dopante. A mudança na geometria e no número de átomos de paládio existentes no aglomerado provoca mudanças no modo e na energia de adsorção da molécula de NO adsorvente. Uma investigação mais aprofundada deve encontrar outras possíveis correlações entre propriedades dos metais da primeira série e aglomerados de paládio dopados com os mesmos

九万山藓类植物的区系研究

九万山位于广西省的北部，横贯融水、环江和罗城等县，东经108°27'-59'，北纬25°10'-25°25'地处我国两大植物区系（泛北极植物区和古热带植物区）的交汇区域，属于亚热带常绿阔叶林地区。最高海拔1693m，最低处仅170m。 经对所获得的约1500号藓类植物标本的鉴定，得知本地区的藓类植物共有35科，101属，189种。其区系成分以东亚成分为主（39.33%），其次为热带，亚热带成分（38.20%），温带成分仅占18.54%。 选取九万山周围5个地区与其比较，在属和种的相似性方面与福建西北部的武夷山具较密切的关系。 东亚成分的种类中，中国-日本成分的数目明显高于中国—喜马拉雅成分，并有四个东亚特有的藓类植物属。它们的分布范围更具偏南的特点。 九万山的典型热带分布的属和种系组成它区系的重要因素之一，一般来说，这些属的分布范遍及新旧热带地区，而其热带种类则相应贫乏，它们多局限在热带亚洲，通过定量和定性讨论，作者认为：从苔藓植物角度分析九万山呈现由热带向亚热带过渡的特性，其分界线可能位于它的南侧。

Climatic indicators in an ice core from the Yukon [abstract]

EXTRACT (SEE PDF FOR FULL ABSTRACT): Stable isotope data obtained from snow and ice cores retrieved from an altitude of 5340m on Mt. Logan (60°30'N; 140°36'W) indicate that "isotopic seasons" are not generally in phase with calendar seasons. The former are phase lagged with respect to the latter by up to several months and appear to be correlated with SST'S and ocean heat transfer curves and/or the position of the Aleutian low rather than with air temperature or the temperature difference between the ocean surface and the core site.

An ecological characterization of the marine resources of Vieques, Puerto Rico. Part I: Historical data synthesis

From the 1940s until 2003, portions of the island of Vieques, a municipality within the Commonwealth of Puerto Rico, were used by the US Navy as a base and training facility, resulting in development and zoning history that differ in comparison to other Caribbean islands. The majority of former Navy lands are now under the jurisdiction of the Department of the Interior’s Fish and Wildlife Service as a National Wildlife Refuge, while a smaller percentage of land was transferred to the Vieques municipality and the Puerto Rico Conservation Trust. An analysis of the distribution and status of the marine resources is timely in light of the recent land transfer, increases in development and tourism, and potential changes in marine zoning around the island. To meet this need, NOAA’s Biogeography Branch, in cooperation with the Office of Response and Restoration and other local and regional partners, conducted Part I of an ecological characterization to integrate historical data and research into a synthesis report. The overall objective of this report is to provide resource managers and residents a comprehensive characterization of the marine resources of Vieques to support research, monitoring, and management. For example, knowledge of the spatial distribution of physical features, habitats, and biological communities is necessary to make an informed decision of the establishment and placement of a marine protected area (MPA). The report is divided into chapters based on the physical environment (e.g., climate, geology, bathymetry), habitat types (e.g., reefs and hardbottom, seagrasses, mangroves) and major faunal groups (e.g. fish, turtles, birds). Each section includes five subsections: an overview, description of the relevant literature, methods of analysis, information on the distribution, status and trends of the particular resource, and a discussion of ecological linkages with other components of the Vieques marine ecosystem and surrounding environment. The physical environment of Vieques is similar to other islands within the Greater Antilles chain, with some distinctions. The warm, tropical climate of Vieques, mediated by the northeasterly trade winds, is characterized by a dry season (December-April) and a rainy season (May-November), the latter of which is characterized by the occasional passage of tropical cyclones. Compared to mainland Puerto Rico, Vieques is characterized by lower elevation, less annual precipitation, and higher average temperatures. The amount of annual precipitation also varies spatially within Vieques, with the western portion of the island receiving higher amounts of rainfall than further east. While the North Equatorial Current dominates the circulation pattern in the Greater Antilles region, small scale current patterns specific to Vieques are not as well characterized. These physical processes are important factors mitigating the distribution and composition of marine benthic habitats around Vieques. In general, the topography of Vieques is characterized by rolling hills. Mt. Pirata, the tallest point at 301 m, is located near the southwest coast. In the absence of island wide sedimentation measurements, information on land cover, slope, precipitation, and soil type were used to estimate relative erosion potential and sediment delivery for each watershed. While slope and precipitation amount are the primary driving factors controlling runoff, land use practices such as urban development, military activity, road construction, and agriculture can increase the delivery of pollution and sediments to coastal waters. Due to the recent land transfer, increased development and tourism is expected, which may result in changes in the input of sediments to the coastal environment.