Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.

Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and softness. DFT calculations were performed for a large series of tetracoordinated Sn compounds of the CH3SnRR'X type, where X is a halogen and R and R' are alkyl, halogenated alkyl, alkoxy, or alkyl thio groups. The results were interpreted in terms of calculated electronegativity and hardness of the SnRR'X groups, applying a methodology previously developed by Geerlings and coworkers (J. Phys. Chem. 1993, 97, 1826). These calculations allowed to see the regularities concerning the influence of the nature of organic groups RR' and inorganic group X on electronegativities and hardness of the SnRR'X groups; in this case, it was found a very good correlation between the electronegativity of the fragment and experimental 119Sn chemical shifts, a property that sensitively reflects the change in the valence electronic structure of molecules. This work was complemented with the study of some compounds of the EX and ER types, where E= C, Si, Ge, Sn and R= CH3, H, which was performed to study the influence that the central atom has on the electronegativity and hardness of molecules, or whether these properties are mainly affected for the type of ligand bound to the central atom. All these calculations were performed using the B3PW91 functional together with the 6-311++G** basis set level for H, C, Si, Ge, F, Cl and Br atoms and the 3-21G for Sn and I atoms.

A contabilidade ambiental em empresas certificadas pelas normas ISO 14001 na região metropolitana de Belo Horizonte-MG

As empresas que adotaram um Sistema de Gestão Ambiental necessitam cumprir as normas ISO 14001 e ter o controle dos recursos para tomar decisões. A contabilidade exerce importante papel no fornecimento de informações aos gestores, possibilitando-lhes maior eficiência na gestão do meio ambiente. Assim, este estudo teve como propósito analisar a utilização do conceito e instrumentos da Contabilidade Ambiental nas empresas certificadas pela ISO 14001. Os dados foram obtidos por meio da aplicação de questionários semiestruturados aos contadores e gestores ambientais de 10 empresas da região metropolitana de Belo Horizonte. Constatou-se que as empresas estudadas não utilizam os instrumentos de Contabilidade Ambiental para tomar as decisões relacionadas ao meio ambiente e, sim, a contabilidade tradicional. Quanto à ocorrência de mudanças na contabilidade após a obtenção da certificação ambiental, verificou-se que não houve mudança nas demonstrações contábeis tradicionais. Algumas empresas apenas incluíram contas específicas em seus planos de contas, destinadas à contabilização de eventos ambientais. Destaca-se, ainda, a falta de conhecimento, por parte de alguns contadores e gestores entrevistados, dos benefícios que a utilização da Contabilidade Ambiental pode trazer para os negócios da empresa.

Hiilijalanjäljen laskenta ISO 14064-1 -standardin ja PAS 2050 -ohjeen mukaisesti. Case: Metsähallitus Laatumaa

Tämän kandidaatintyö on osa Laatumaan kestävän kehityksen periaatteiden määrittämisprojektia ja sen tarkoituksena on tuottaa tietoa toiminnan ilmastovaikutuksista, edesauttaa päästövähennys- ja kompensaatiotavoitteita sekä edistää ympäristötietoutta yrityksen sisällä. Työssä tarkastellaan SFS-ISO 14064-1 -standardin sekä PAS 2050 -ohjeistuksen asettamia hiilijalanjäljen laskennan laatuvaatimuksia sekä selvitetään Laatumaan toiminnan ilmastovaikutusta standardiin pohjautuvan kasvihuonekaasuinventaarion kautta.

Conformidade de acessos e de saídas de postos de operação em tratores agrícolas segundo norma NBR/ISO 4252

Este trabalho teve como objetivo avaliar a conformidade dos acessos e de saídas dos postos de operação em tratores agrícolas, por meio de população amostral dos tratores fabricados no Brasil. Para a avaliação, diversos itens referentes aos acessos e às saídas dos postos de operação foram analisados qualitativa e quantitativamente com base nos padrões da Norma NBR/ISO 4252. Ao final do trabalho, foi observado que os tratores classificados na Classe III, quanto à potência nominal do motor, atendem ao maior número de requisitos da Norma em comparação a tratores da Classe II. Dentre os itens avaliados, a altura da plataforma até o teto dos postos de operação foi atendida por todos os modelos. As presenças de batentes de proteção sobre os degraus e de corrimão para o operador foram os itens em maior desconformidade sobre os tratores. Como resultado médio, a população amostral foi conforme em 66% dos itens analisados. Os tratores dotados de motores de maior potência apresentaram, em geral, acessos e saídas dos postos de operação mais ergonômicos e seguros. De maneira geral, conclui-se pela baixa conformidade dos itens de ergonomia e de segurança dispostos ao operador sobre os postos de operação em tratores agrícolas nacionais.

Surface chemistry of fibres and vessel elements in chemical and recycled pulps

Den viktigaste råvaran i papperstillverkning är pappersmassa. Massan innehåller (ved)fibrer men också finmaterial och andra typers (ved)celler, så som kärlceller. Hur dessa komponenter beter sig under arkformationen i pappersmaskinen eller hur de bidrar till egenskaperna hos det färdiga pappret avgörs till stor del av massakomponenternas ytkemiska sammansättning, fysiska struktur och mängden joniserbara grupper på ytan. I denna avhandling studerades ytegenskaperna hos fraktionerade kemiska massor och returfibermassor med avancerade analystekniker. Rester av avfärgningskemikalier identifierades på både returfibrer och på kärlceller. Dessa kan påverka arkformationen och arkstyrkan på returfiberpapper. Kärlcellernas cellväggsstruktur visade sig skilja sig från fibrernas. Resultaten kan främja utvecklingen av returfiberprosessen och användningen av kärlcellsrika lövvedsmassor.

Numerical evaluation of the modulus of longitudinal elasticity in structural round timber elements of the Eucalyptus genus

Currently, the standards that deal with the determination of the properties of rigidity and strength for structural round timber elements do not take in consideration in their calculations and mathematical models the influence of the existing irregularities in the geometry of these elements. This study has as objective to determine the effective value of the modulus of longitudinal elasticity for structural round timber pieces of the Eucalyptus citriodora genus by a technique of optimization allied to the Inverse Analysis Method, to the Finite Element Method and the Least Square Method.

Iso kirja aseena

Kirjallisuusarvostelu

Characterization of fiber and vessel elements in pulp suspension images

The thesis is related to the topic of image-based characterization of fibers in pulp suspension during the papermaking process. Papermaking industry is focusing on process control optimization and automatization, which makes it possible to manufacture highquality products in a resource-efficient way. Being a part of the process control, pulp suspension analysis allows to predict and modify properties of the end product. This work is a part of the tree species identification task and focuses on analysis of fiber parameters in the pulp suspension at the wet stage of paper production. The existing machine vision methods for pulp characterization were investigated, and a method exploiting direction sensitive filtering, non-maximum suppression, hysteresis thresholding, tensor voting, and curve extraction from tensor maps was developed. Application of the method to the microscopic grayscale pulp images made it possible to detect curves corresponding to fibers in the pulp image and to compute their morphological characteristics. Performance of the method was evaluated based on the manually produced ground truth data. An accuracy of fiber characteristics estimation, including length, width, and curvature, for the acacia pulp images was found to be 84, 85, and 60% correspondingly.

Geometric nonlinear dynamic analysis of plates and shells using eight-node hexahedral finite elements with reduced integration

This work presents a geometric nonlinear dynamic analysis of plates and shells using eight-node hexahedral isoparametric elements. The main features of the present formulation are: (a) the element matrices are obtained using reduced integrations with hourglass control; (b) an explicit Taylor-Galerkin scheme is used to carry out the dynamic analysis, solving the corresponding equations of motion in terms of velocity components; (c) the Truesdell stress rate tensor is used; (d) the vector processor facilities existing in modern supercomputers were used. The results obtained are comparable with previous solutions in terms of accuracy and computational performance.

Iso-Britannian panssarijoukkojen käyttöperiaatteiden kehittyminen kylmän sodan aikana

Tutkimus käsittelee Iso-Britannian asevoimien panssarijoukkojen käyttöperiaatteiden kehittymistä kylmän sodan aikana. Tutkimuksen tavoitteena on selvittää miten Iso-Britannian doktriinin muutos kylmän sodan aikana on vaikuttanut panssarijoukkojen käyttöperiaatteiden kehittymiseen. Perushypoteesina tutkimuksessa on, että uhkakuvien muutos on saanut aikaan muutostarpeen doktriiniin. Tämä taas on asettanut uudet vaatimukset panssarijoukkojen käyttöperiaatteille osana maavoimien suunniteltua käyttöä. Aihetta lähestytään asiakirja- ja kirjallisuustutkimuksen menetelmin vertailemalla Iso-Britannian ja Naton doktriinin muutoksia käsitteleviä teoksia sekä panssarijoukkoja ja niiden käyttöä käsittelevää kirjallisuutta. Tutkimuksessa ilmeni, että Naton ja Iso-Britannian doktriinin muutos on muuttanut panssarijoukkojen käyttöperiaatteita. Toisen maailmansodan jälkeen brittien kahtiajakautunut ajattelutapa panssarivaunujen käyttöperiaatteista hidasti panssarijoukkojen kootun tai liikesodankäyntiin perustuvan käytön kehittämistä. 1950- ja 1960-luvuilla doktriini asetti panssarijoukoille vaatimuksen kyvystä toimia ydinsodassa. Selkeimmin tämä näkyi panssarivaunun teknisessä kehityksessä. 1970-luvulla panssarijoukkojen käyttöperiaatteet päivittyivät uuden doktriinin vaatimuksista entistä liikkuvimmiksi. 1980-luvulle sijoittuivat merkittävimmät kylmän sodan aikaiset panssarijoukkojen käyttöperiaatteiden muutokset. Uusi doktriini perustui liikesodankäynnin periaatteisiin ja asetti joukkojen joustavan käytön etusijalle. Käytännössä tämä näkyi panssaridivisioonien muodostamien taisteluryhmien ja -osastoiden käytössä. Panssarijoukkojen joustavammalla käytöllä Keski-Euroopassa uskottiin vastattavan paremmin Neuvostoliiton syvän taistelun periaatteisiin perustuvaan hyökkäykseen.

Large Scale Repository Auditing to ISO 16363

Presentation at Open Repositories 2014, Helsinki, Finland, June 9-13, 2014