Materials Research Priorities

R. Chidambaram is the principal scientific advisor to the government of India and is past president of the Materials Research Society-India. He joined the Bhabha Atomic Research Center (BARC) in 1962, became its director in 1990, and is currently the Department of Atomic Energy Homi Bhabha Chair Professor. He served as chair of the Atomic Energy Commission and secretary to the government of India in the Department of Atomic Energy from February 1993 to November 2000. Chidambaram is a fellow of all of the major science academies in India and also of the Third World Academy of Sciences in Trieste, Italy. He chaired the Board of Governors of the International Atomic Energy Agency (IAEA) during 1994–1995. Until recently, he was vice president of the International Union of Crystallography. Chidambaram is currently chair of the council and the governing body of the Technology Information, Forecasting, and Assessment Council (TIFAC). He received his PhD and DSc degrees from the Indian Institute of Science, Bangalore, and holds honorary DSc degrees from several Indian universities.

Germanane: a Low Effective Mass and High Bandgap 2-D Channel Material for Future FETs

We investigate the electronic properties of Germanane and analyze its importance as 2-D channel material in switching devices. Considering two types of morphologies, namely, chair and boat, we study the real band structure, the effective mass variation, and the complex band structure of unstrained Germanane by density-functional theory. The chair morphology turns out to be a more effective channel material for switching devices than the boat morphology. Furthermore, we study the effect of elastic strain, van der Waals force, and vertical electric field on these band structure properties. Due to its very low effective mass with relatively high-energy bandgap, in comparison with the other 2-D materials, Germanane appears to provide superior performance in switching device applications.

Dense network of O-H ... O and C-H ... O interactions in the solid state structure of n-pentyl-2-chloro-2-deoxy-alpha-D-manno-sept 3-uloside

Single crystal X-ray structural analysis of a septanoside, namely, n-pentyl-2-chloro-2-deoxy sept-3-uloside (1) provides many finer details of the molecular structure, in addition to its preferred twist-chair conformation, namely, (TC3,4)-T-5,6 conformation. Structural analysis reveals a dense network of O-H...O, C-H...O and van der Waals interactions that stabilize interdigitized, planar bi-layer structure of the crystal lattice. (C) 2014 Elsevier Ltd. All rights reserved.

Solid state structure of p-bromo phenyl 4,5,7-tri-O-benzyl-beta-D-glycero-D-talo-septanoside and an analysis of non-covalent interactions

The solid state structure of a new seven-membered sugar oxepane derivative, namely, p-bromo phenyl 4,5,7-tri-O-benzyl-beta-D-glycero-D-talo-septanoside is discussed, as determined through single crystal X-ray structural determination and in relation to their conformational features. The molecule adopts twist-chair as the preferred conformation, with conformational descriptor (TC2,3)-T-0,1. The solid state packing of molecules is governed by a rich network of non-covalent bonding originating from O-H center dot center dot center dot O, C-H center dot center dot center dot pi, C-H center dot center dot center dot Br and aromatic pi center dot center dot center dot pi interactions that stabilize the packing of molecules in the crystal. (C) 2015 Elsevier Ltd. All rights reserved.

Crack propagation in graphene

The crack initiation and growth mechanisms in an 2D graphene lattice structure are studied based on molecular dynamics simulations. Crack growth in an initial edge crack model in the arm-chair and the zig-zag lattice configurations of graphene are considered. Influence of the time steps on the post yielding behaviour of graphene is studied. Based on the results, a time step of 0.1 fs is recommended for consistent and accurate simulation of crack propagation. Effect of temperature on the crack propagation in graphene is also studied, considering adiabatic and isothermal conditions. Total energy and stress fields are analyzed. A systematic study of the bond stretching and bond reorientation phenomena is performed, which shows that the crack propagates after significant bond elongation and rotation in graphene. Variation of the crack speed with the change in crack length is estimated. (C) 2015 AIP Publishing LLC.

Astarloaren sintaxia eta hitz ordena naturala

[EN] This paper examines the syntactic ideas of Pablo Pedro Astarloa (1752-1806) as he explained in his Discursos filosóficos sobre la lengua primitiva (1805), and tries to put them in the context of the debate between rationalists and sensualists, who argued whether there is a «natural order» of words. Astarloa developed a system for accounting the word order in the primitive language of mankind (and hence in the Basque language) founded in three types of «nobleness», and in the principle that the noblest element precedes the less noble one. The first type (nobleza de origen) orders words according to their meaning. The second type (nobleza de ministerio) orders words according to the part of speech they belong to, or the semantic function they have. Finally, the third type (nobleza de mérito or de movilidad) considers the will for communication and, as a result, word order reflects the information structure. Moreover Astarloa ’s three types of nobleness are arranged in a hierarchy of superiority: movilidad > ministerio > origen. So Astarloa ’s syntax appears near to sensualists ’ conceptions on word order because it did not appeal for a fixed natural order of words; instead he proposed a variable word order based mainly on the communicative process.

Proceedings of the Eighteenth International Sea Turtle Symposium, 3-7 March 1998, Mazatlán, Sinaloa, Mexico

For the first time in its history, the International Symposium on Sea Turtle Biology and Conservation migrated to a site outside of the United States. Thus the Eighteenth edition was hosted by the Mazatlán Research Unit of the Instituto de Ciencias del Mar y Limnología of the Mexican National Autonomous University (UNAM) in Mazatlán, Sinaloa (Mexico) where it was held from 3-7, March, 1998. Above all, our symposium is prominent for its dynamism and enthusiasm in bringing together specialists from the world´s sea turtle populations. In an effort to extend this philosophy, and fully aware of how fast the interest in sea turtles has grown, the organizers paid special attention to bring together as many people as possible. With the tremendous efforts of the Travel Committee and coupled with a special interest by the Latin American region´s devotees, we managed to get 653 participants from 43 countries. The number of presentations increased significantly too, reaching a total of 265 papers, ranging from cutting-edge scientific reports based on highly sophisticated methods, to the experiences and successes of community-based and environmental education programs. A priority given by this symposium was the support and encouragement for the construction of "bridges" across cultural and discipline barriers. We found success in achieving a multinational dialogue among interest groups- scientists, resource managers, decision makers, ngo's, private industry. There was a broad representation of the broad interests that stretch across these sectors, yet everyone was able to listen and offer their own best contribution towards the central theme of the Symposium: the conservation of sea turtles and the diversity of marine and coastal environments in which they develop through their complicated and protracted life cycle. Our multidisciplinary approach is highly important at the present, finding ourselves at a cross roads of significant initiatives in the international arena of environmental law, where the conservation of sea turtles has a key role to play. Many, many people worked hard over the previous 12 months, to make the symposium a success. Our sincerest thanks to all of them: Program committee: Laura Sarti (chair), Ana Barragán, Rod Mast, Heather Kalb, Jim Spotilla, Richard Reina, Sheryan Epperly, Anna Bass, Steve Morreale, Milani Chaloupka, Robert Van Dam, Lew Ehrhart, J. Nichols, David Godfrey, Larry Herbst, René Márquez, Jack Musick, Peter Dutton, Patricia Huerta, Arturo Juárez, Debora Garcia, Carlos Suárez, German Ramírez, Raquel Briseño, Alberto Abreu; Registration and Secretary: Jane Provancha (chair), Lupita Polanco; Informatics: Germán Ramírez, Carlos Suárez; Cover art: Blas Nayar; Designs: Germán Ramírez, Raquel Briseño, Alberto Abreu. Auction: Rod Mast; Workshops and special meetings: Selina Heppell; Student prizes: Anders Rhodin; Resolutions committee: Juan Carlos Cantú; Local organizing committee: Raquel Briseño, Jane Abreu; Posters: Daniel Ríos and Jeffrey Semminoff; Travel committee: Karen Eckert (chair), Marydele Donnelly, Brendan Godley, Annette Broderick, Jack Frazier; Student travel: Francisco Silva and J. Nichols; Vendors: Tom McFarland and J. Nichols; Volunteer coordination: Richard Byles; Latin American Reunión: Angeles Cruz Morelos; Nominations committee: Randall Arauz, Colleen Coogan, Laura Sarti, Donna Shaver, Frank Paladino. Once again, Ed Drane worked his usual magic with the Treasury of the Symposium Significant financial contributions were generously provided by government agencies. SEMARNAP (Mexico´s Ministry of Environment, Natural Resources and Fisheries) through its central office, the Mazatlán Regional Fisheries Research Center (CRIP-Mazatlán) and the National Center for Education and Capacity Building for Sustainable Development (CECADESU) contributed to the logistics and covered the costs of auditoria and audiovisual equipment for the Symposium, teachers and their hotels for the Community Development and Environmental Education workshop in the 5th Latin American Sea Turtle Specialists; DIF (Dept of Family Affairs) provided free accomodation and food for the more than 100 participants in the Latin American Reunion. In this Reunion, the British Council-Mexico sponsored the workshop on the Project Cycle. The National Chamber of the Fisheries Industry (CANAINPES) kindly sponsored the Symposium´s coffee breaks. Personnel from the local Navy (Octave Zona Naval) provided invaluable aid in transport and logistics. The Scientific Coordination Office from UNAM (CICUNAM) and the Latin American Biology Network (RELAB) also provided funding. Our most sincere recognition to all of them. In the name of this Symposium´s compilers, I would like to also express our gratitude to Wayne Witzell, Technical Editor for his guidance and insights and to Jack Frazier for his help in translating and correcting the English of contributions from some non-native English speakers. Many thanks to Angel Fiscal and Tere Martin who helped with the typing in the last, last corrections and editions for these Proceedings. To all, from around the world, who generously helped make the 18th Symposium a huge success, shared their experiences and listened to ours, our deepest gratitude! (PDF contains 316 pages)

One-dimensional models for organic magnetic materials

In the preparation of small organic paramagnets, these structures may conceptually be divided into spin-containing units (SCs) and ferromagnetic coupling units (FCs). The synthesis and direct observation of a series of hydrocarbon tetraradicals designed to test the ferromagnetic coupling ability of m-phenylene, 1,3-cyclobutane, 1,3- cyclopentane, and 2,4-adamantane (a chair 1,3-cyclohexane) using Berson TMMs and cyclobutanediyls as SCs are described. While 1,3-cyclobutane and m-phenylene are good ferromagnetic coupling units under these conditions, the ferromagnetic coupling ability of 1,3-cyclopentane is poor, and 1,3-cyclohexane is apparently an antiferromagnetic coupling unit. In addition, this is the first report of ferromagnetic coupling between the spins of localized biradical SCs.

The poor coupling of 1,3-cyclopentane has enabled a study of the variable temperature behavior of a 1,3-cyclopentane FC-based tetraradical in its triplet state. Through fitting the observed data to the usual Boltzman statistics, we have been able to determine the separation of the ground quintet and excited triplet states. From this data, we have inferred the singlet-triplet gap in 1,3-cyclopentanediyl to be 900 cal/mol, in remarkable agreement with theoretical predictions of this number.

The ability to simulate EPR spectra has been crucial to the assignments made here. A powder EPR simulation package is described that uses the Zeeman and dipolar terms to calculate powder EPR spectra for triplet and quintet states.

Methods for characterizing paramagnetic samples by SQUID magnetometry have been developed, including robust routines for data fitting and analysis. A precursor to a potentially magnetic polymer was prepared by ring-opening metathesis polymerization (ROMP), and doped samples of this polymer were studied by magnetometry. While the present results are not positive, calculations have suggested modifications in this structure which should lead to the desired behavior.

Source listings for all computer programs are given in the appendix.

From fossil molluscs to salmon

On 9 April 1897 Wilfrid Hudleston, an eminent geologist, purchased the West Holme Estate, comprising some 1500 acres on the edge of the Isle of Purbeck in Dorset, where he could enjoy his sporting interest in shooting and fishing. In doing so, he established a link between himself, The Malacological Society of London, and the Freshwater Biological Association. Hudleston was a keen field geologist who built up a personal collection of several thousand fossils. In 1893 Hudleston took the chair at a meeting, held at the Natural History Museum, which founded The Malacological Society of London. The site on which the Freshwater Biological Association's River Laboratory now stands was formerly part of the West Holme Estate. It purchased the fishing rights to the East Stoke mill stream prior to building the laboratory, in 1957.

Reprodutibilidade de um índice para diagnóstico e avaliação da atividade de lesões de cárie dentária na dentição decídua

O objetivo do presente estudo clínico é verificar a reprodutibilidade intra e interexaminadores de um critério de diagnóstico de cárie dentária (Nyvad et al. 1999) aplicado na dentição decídua, e avaliar o tempo médio necessário para a realização do exame clínico utilizando o referido critério. O mesmo é baseado na combinação de métodos visuais e táteis e propõe a diferenciação entre lesões ativas e inativas, tanto para lesões cavitadas quanto para não cavitadas. A amostra total consistiu de 80 crianças de três a sete anos de idade, de ambos os sexos, estudantes do Centro Educacional Terra Santa (Petrópolis/ RJ). Os responsáveis assinaram um termo de consentimento livre e esclarecido e o trabalho foi aprovado pelo Comitê de Ética em Pesquisa do HUPE-UERJ. Os exames foram realizados após escovação supervisionada, em consultório odontológico sob iluminação artificial, após 3-5s de secagem com ar comprimido, por dois examinadores treinados pelas autoras do índice e calibrados. As concordâncias intra e interexaminadores foram avaliadas pelo percentual de concordância (%) e pelo teste kappa (k), considerando a superfície dentária como unidade de análise e os seguintes pontos de corte: 1) hígida versus cariada; 2) ativa versus inativa; 3) descontinuidade versus hígida; e 4) cavitada versus hígida. O % e o valor de k para confiabilidade interexaminadores para cada ponto de corte foram: 1) % = 0,97 e k = 0,82 (IC: 0,80 - 0,85); 2) % = 0,98 e k = 0,80 (IC: 0,76 - 0,83); 3) % = 0,99 e k = 0,90 (IC: 0,88 - 0,93); 4) % = 99,0 e k = 0,95 (IC: 0,92 - 0,97). O % e o valor de k para confiabilidade intraexaminador para cada ponto de corte foram: 1) % = 0,98 e k = 0,86 (IC: 0,84 - 0,86); 2) % = 0,99 e k = 0,86 (IC: 0,83 - 0,89); 3) % = 0,99 e k = 0,94 (IC: 0,92 - 0,96); 4) % = 0,99 e k = 0,98 (IC: 0,96 - 0,99). O maior % de discordância (65,3% - 158/242) concentrou-se na diferenciação entre supefícies hígidas e lesões não cavitadas: 33,5% (81/242) entre superfície hígida e lesão não cavitada inativa; 26,0% (63/242), entre superfície hígida e lesão não cavitada ativa; e 5,8% (14/242), entre lesão não cavitada ativa e lesão não cavitada inativa. O tempo necessário para realização do exame clínico foi em média 226,5s (128,53). Conclui-se que o índice apresentou reprodutibilidade variando de substancial à quase perfeita e um tempo de exame viável, mostrando-se consistente e reproduzível para a realização de estudos clínicos de cárie dentária na dentição decídua.

Análise comparativa in vivo da detecção de lesões de cárie oclusal e proximal por meio de exame visual (ICDAS), exame radiográfico e transiluminação por fibra ótica (FOTI)

O objetivo do presente trabalho foi avaliar in vivo a detecção de cárie através do exame visual ICDAS, transiluminação por fibra ótica combinado ao ICDAS e exame radiográfico. Um total de 2.279 superfícies proximais e cicatrículas e fissuras em incisivos superiores, pré-molares e molares permanentes e 272 superfícies em molares decíduos em72 escolares (8 a 18 anos) foram avaliadas por um examinador treinado. Os sete escores para detecção de cárie primária do sistema visual ICDAS foram aplicados. Dois equipamentos de transiluminação por fibra ótica foram avaliados: FOTI Schott (SCH), com ponta de fibra ótica com 0,5mm de diâmetro, e FOTI Microlux (MIC), com diâmetro da ponta 3 mm. Durante o exame combinado FOTI/ICDAS, a fibra ótica era utilizada tanto para iluminar quanto para transiluminar a superfície sob avaliação. O exame radiográfico (RX) consistiu de radiografias interproximais posteriores e periapicais anteriores. Os exames foram realizados em consultório odontológico após escovação supervisionada. No primeiro dia de exame, o exame visual utilizando o ICDAS era realizado e em seguida, o exame combinado ao MIC ou SCH. Logo após era realizado o exame radiográfico. Após uma semana, novamente o ICDAS era realizado, e em seguida o exame combinado com o equipamento de FOTI não utilizado na semana anterior. Os exames foram repetidos em 10 pacientes após intervalo mínimo de uma semana para avaliação da reprodutibilidade intra-examinador, a qual apresentou valores de 0,95 (ICDAS), 0,94 (MIC), 0,95 (SCH) e 0,99 (RX) pelo kappa ponderado. Em cicatrículas e fissuras de permanentes, o RX julgou que um número maior de superfícies apresentava lesão em dentina (53) do que os outros métodos (34 a 36); porém não detectou nenhuma lesão em esmalte, as quais foram identificadas pelo ICDAS (94), SCH (107) e MIC (91). Em proximais permanentes, a transiluminação por fibra ótica identificou maior número de proximais como lesão em esmalte - 150 (SCH) e 139 (MIC) - do que o exame visual (106), enquanto o RX identificou somente 43. Em oclusais de decíduos, os quatro métodos julgaram um número aproximadamente similar de superfícies sem lesão (52 a 59) ou com lesão em dentina (21 a 26), assim como para lesões proximais em dentina (31 a 36). Entretanto um número reduzido de lesões proximais decíduas em esmalte foi julgado pelo exame radiográfico (3) em comparação com os outros métodos (15 a 16). Em decíduos, o ICDAS e o FOTI combinado ao exame visual julgaram maior número de lesões proximais em esmalte que o exame radiográfico, sendo que número similar de lesões em dentina foram classificadas pelos quatro métodos em oclusais e proximais de molares decíduos. Em cicatrículas e fissuras de permanentes, tanto o exame visual ICDAS quanto sua combinação aos dois equipamentos de transiluminação apresentaram maior similaridade de superfícies julgadas como lesão em esmalte ou como lesão em dentina, enquanto o exame radiográfico classificou mais superfícies como lesão em dentina e nenhuma como lesão em esmalte. A adição da transiluminação por fibra ótica ao exame visual aumentou em um terço a detecção das lesões cariosas proximais julgadas em dentina pelo ICDAS isoladamente e aproximadamente quadruplicou o número daquelas assim classificadas pela avaliação radiográfica em permanentes.

Applications of nuclear magnetic resonance spectroscopy to the study of medium-sized rings. I. Conformational properties of cycloheptane. II. Conformational properties of cycloöctane

Conformational equilibrium in medium-sized rings has been investigated by the temperature variation of the fluorine-19 n.m.r. spectra of 1, 1-difluorocycloalkanes and various substituted derivatives of them. Inversion has been found to be fast on the n.m.r. time scale at -180˚ for 1, 1-difluorocycloheptane, but slow for 1, 1-difluoro-4, 4-dimethylcycloheptane at -150˚. At low temperature, the latter compound affords a single AB pattern with a chemical-shift difference of 841 cps. which has been interpreted in terms of the twist-chair conformation with the methyl groups on the axis position and the fluorine atoms in the 4-position. At room temperature, the n.m.r. spectrum of 1, 1-difluoro-4-t-butylcycloheptane affords an AB pattern with a chemical-shift difference of 185 cps. The presence of distinct trans and gauche couplings from the adjacent hydrogens has been interpreted to suggest the existence of a single predominant form, the twist chair with the fluorine atoms on the axis position.

Investigation of 1, 1-difluorocycloöctane and 1, 1, 4, 4-tetrafluorocycloöctane has led to the detection of two kinetic processes both having activation energies of 8-10 kcal./mole but quite different A values. In light of these results eleven different conformations of cycloöctane along with a detailed description of the ways in which they may be interconverted are discussed. An interpretation involving the twist-boat conformation rapidly equilibrating through the saddle and the parallel-boat forms at room temperature is compatible with the results.

Biographical Sketch of Spencer Fullerton Baird

Spencer Fullerton Baird was born in Reading, Pennsylvania, February 3, 1823. In 1834 he was sent to a Quaker boarding-school kept by Dr. McGraw, at Port Deposit, Maryland, and the year following to the Reading Grammar School. In 1836 he entered Dickinson College, and was graduated at the age of seventeen. After leaving college, his time for several years was devoted to studies in general natural history, to long pedestrian excursions for the purpose of observing animals and plants and collecting specimens, and to the organization of a private cabinet of natural history, which a few years later became the nucleus of the museum of the Smithsonian Institution. During this period he published a number of original papers on natural history. He also read medicine with Dr. Middleton Goldsmith, attending a winter course of lectures at the College of Physicians and Surgeons, in New York, in 1842. His medical course was never formally completed, although in 1848 he received the degree of M. D., honoris causa, from the Philadelphia Medical College. In 1845 he was chosen professor of natural history in Dickinson College, and in 1846 his duties and emoluments were increased by election to the chair of natural history and chemistry in the same institution. In 1848 he declined a call to the professorship of natural science in the University of Vermont. In 1849 he undertook his first extensive literary work, translating and editing the text for the "Iconographic Encyclopedia," an English version of Heck's Bilder Atlas, published in connection with Brockhaus's Conversations Lexikon.

Avaliação de aminoácidos como inibidores de corrosão para cobre em meio de água do mar artificial

Inibidores de corrosão são substâncias que quando adicionadas a um meio agressivo, diminuem ou previnem a reação de oxidação de um metal com este meio e/ou as reações de redução de espécies presentes no meio. Para a inibição da corrosão de cobre e suas ligas em meios ácidos ou neutros, o inibidor mais empregado é o benzotriazol (BTAH), o qual forma complexos com os íons Cu (I) e Cu (II) na superfície do metal, diminuindo o processo corrosivo. A preocupação com a preservação ambiental e a toxicidade de inibidores de corrosão vem sendo discutida na literatura. Vários estudos têm-se intensificado usando aminoácidos, como proposta para substituição ao BTAH, considerado tóxico. Entre os aminoácidos estudados, dois apresentavam enxofre em suas moléculas (cisteína e metionina) e um outro sem heteroátomo na cadeira lateral (glicina). As concentrações variaram entre 10-2 a 10-4 mol/L e pH da solução entre 7,2 e 8,4. Foram realizadas medidas gravimétricas (ensaios de imersão total) e técnicas eletroquímicas, tais como polarização potenciodinâmica e espectroscopia de impedância eletroquímica. A caracterização morfológica da superfície do substrato após os ensaios de imersão total (743 horas) foi feita por meio de microscopia eletrônica de varredura (MEV), espectroscopia de raios X por dispersão de energia (EDS ou EDX) e difração de raios X (DRX). Embora os resultados com aminoácidos tenham sido sempre muito inferiores àqueles obtidos na presença de BTAH, comportamentos semelhantes em função da concentração dos aminoácidos puderam ser observados pelos diagramas de Nyquist. Contudo, com exceção dos resultados verificados para o meio contendo cisteína 10-2 mol/L, todas as eficiências de inibição para os meios contendo aminoácidos, obtidas pelos ensaios de imersão total, foram negativas, mostrando que o tempo de exposição também pode ser relevante para o desempenho destes inibidores. Entre todos os aminoácidos testados, os meios contendo glicina apresentaram os piores desempenhos anticorrosivos, inclusive acelerando o processo de dissolução anódica do cobre. Esse resultado pode estar relacionado à faixa de pH das soluções testadas e à solubilidade dos complexos de cobre formados com os aminoácidos, mostrando que uma faixa ótima de pH também deve ser assegurada para aprimorar a ação destes aminoácidos como inibidores de corrosão

Discussion: Widening engineering horizons: Addressing the complexity of sustainable development

The following discussion is from an Institution of Civil Engineers (ICE) prestige lecture based on the original paper and delivered by the authors at the ICE in London on 24 September 2008.1 The event was chaired by Engineering Sustainability editorial panel chair, Professor Chris Rogers from Birmingham University. It was attended by an audience of 130 people as well as being watched by a similar number over a live web-cast. The web-cast can be accessed from the ICE archive for online viewing at http://scenta. interwise.com/etechb/ OnDemand/TH6509.