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Sample records for chemical society electronic

  1. Fine chemicals for the electronics industry: the proceedings of a symposium organised by the Fine Chemicals and Medicinals Group of the Industrial Division of the Royal Society of Chemistry, Bath, UK, 2-4 April 1986

    International Nuclear Information System (INIS)

    Bamfield, P.

    1986-01-01

    Most business surveys on electronic chemicals emphasise the importance of semi-conductor materials, printed circuit board chemicals, hybrid circuit materials and others, e.g. liquid crystal materials. This was expanded in this symposium to include chemicals consumed by the telecommunications, optoelectronics, reprographics, displays, and energy conversion sectors. The burgeoning area of molecular electronics was also considered to be important. (author)

  2. Ghana Chemical Society eleventh national annual conference

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-12-01

    The publication contains the programme and abstracts of the eleventh annual conference of the Ghana Chemical Society. The aim of the conference was to examine the role of chemistry and the strategic role of chemistry practitioners in the overall development of Ghana in the twenty first century. Abstracts presented have been grouped in the following order: welcome address, professional lecture on the future direction of the Ghana Chemical Society, conference programme, plenary lectures on the role of chemistry in the critical areas of the economy such as energy, environment, education, health, agriculture, special seminar on chemistry and society highlighting the role of chemistry in fire prevention, crime detection, water quality, customs operations, scientific papers and selected industrial processes. A total of twenty five abstracts have been presented. (E.A.A)

  3. Ghana Chemical Society eleventh national annual conference

    International Nuclear Information System (INIS)

    1998-01-01

    The publication contains the programme and abstracts of the eleventh annual conference of the Ghana Chemical Society. The aim of the conference was to examine the role of chemistry and the strategic role of chemistry practitioners in the overall development of Ghana in the twenty first century. Abstracts presented have been grouped in the following order: welcome address, professional lecture on the future direction of the Ghana Chemical Society, conference programme, plenary lectures on the role of chemistry in the critical areas of the economy such as energy, environment, education, health, agriculture, special seminar on chemistry and society highlighting the role of chemistry in fire prevention, crime detection, water quality, customs operations, scientific papers and selected industrial processes. A total of twenty five abstracts have been presented. (E.A.A)

  4. Electron Microscopy Society of Southern Africa : proceedings

    International Nuclear Information System (INIS)

    Snyman, H.C.; Coetzee, J.; Coubrough, R.I.

    1987-01-01

    The proceedings of the 26th annual conference of the Electron Microscopy Society of Southern Africa are presented. Papers were presented on the following topics: techniques and instrumentation used in electron microscopy, and applications of electron microscopy in the life sciences, including applications in medicine, zoology, botany and microbiology. The use of electron microscopy in the physical sciences was also discussed. Separate abstracts were prepared for seven of the papers presented. The remaining papers were considered outside the subject scope of INIS

  5. ELECTRONIC COMMERCE, PART OF THE INFORMATION SOCIETY

    Directory of Open Access Journals (Sweden)

    TEODORESCU ANA-MARIA

    2016-06-01

    Full Text Available This article shows the role of electronic commerce in the digital economy, where information is the main resource. Internet, information society technology vector, made possible transition to a knowledge society at the beginning of XXI century. New economy involves transition from a traditional economy based on resources, to a knowledge-based economy. The development of information technology leads to major changes in the economic and social fields. In a world of globalization, e-commerce, part of the information society, manages to eliminate geographical barriers between participants at economic transactions. I presented e-commerce history, definitions. I pointed out the importance of this sector at european level by quantification of indicators. I used a theoretical research and qualitative analysis of the data. I presented values indicators at the european level, the lowest and highest value, and recorded values for Romania.

  6. Archives: Bulletin of the Chemical Society of Ethiopia

    African Journals Online (AJOL)

    Items 1 - 50 of 74 ... Archives: Bulletin of the Chemical Society of Ethiopia. Journal Home > Archives: Bulletin of the Chemical Society of Ethiopia. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue ...

  7. Bulletin of the Chemical Society of Ethiopia: About this journal

    African Journals Online (AJOL)

    Bulletin of the Chemical Society of Ethiopia: About this journal. Journal Home > Bulletin of the Chemical Society of Ethiopia: About this journal. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue ...

  8. Electronic Publishing and The American Astronomical Society

    Science.gov (United States)

    Milkey, R. W.

    1999-12-01

    Electronic Publishing has created, and will continue to create, new opportunities and challenges for representing scientific work in new media and formats. The AAS will position itself to take advantage of these, both for newly created works and for improved representation of works already published. It is the view of the AAS that we hold the works that we publish in trust for our community and are obligated to protect the integrity of these works and to assure that they continue to be available to the research community. Assignment of copyright to the AAS by the author plays a central role in the preservation of the integrity and accessability of the literature published by the American Astronomical Society. In return for such assignment the AAS allows the author to freely use the work for his/her own purpose and to control the grant of permission to third parties to use such materials. The AAS retains the right to republish the work in whatever format or medium, and to retain the rights after the author's death. Specific advantages to this approach include: Assurance of the continued availability of the materials to the research and educational communities; A guarantee of the intellectual integrity of the materials in the archive; Stimulation of the development of new means of presentation or of access to the archival literature; and Provision of a uniformity of treatment for copyright issues and to relieve the individual authors of much of the administrative work.

  9. Bulletin of the Chemical Society of Ethiopia: Submissions

    African Journals Online (AJOL)

    Journal Home > About the Journal > Bulletin of the Chemical Society of Ethiopia: Submissions ... All classes of manuscripts must represent substantial original work and must not ... Each reference should be given a separate reference number.

  10. Chemical Research Society of India – Tenth Anniversary

    Indian Academy of Sciences (India)

    WINTEC

    The Chemical Research Society of India (CRSI) established in 1999 completes its tenth year during the Tenth National Symposium (NSC-10; February 2008) in Bangalore at the. Indian Institute of Science. The Society has been providing a forum for chemists to dis- cuss and share their research contributions with ...

  11. Chemical evaluation of electronic cigarettes

    OpenAIRE

    Cheng, Tianrong

    2014-01-01

    Objective To review the available evidence evaluating the chemicals in refill solutions, cartridges, aerosols and environmental emissions of electronic cigarettes (e-cigarettes). Methods Systematic literature searches were conducted to identify research related to e-cigarettes and chemistry using 5 reference databases and 11 search terms. The search date range was January 2007 to September 2013. The search yielded 36 articles, of which 29 were deemed relevant for analysis. Results The levels ...

  12. 18th Middle Atlantic Regional Meeting, American Chemical Society

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The Proceedings of the 18th Middle Atlantic Regional Meeting of the American Chemical Society held May 21-23, 1984, include information about the meeting, e.g. area map and list of exhibitors, and abstracts for most of the 397 papers. A few papers are only title listed. The papers are arranged into sections dealing with analytical chemistry, biochemistry, chemical education, environmental chemistry, fuel chemistry, history of chemistry, industrial and engineering chemistry, inorganic chemistry, photochemistry, physical chemistry, polymer chemistry, and polymeric materials. Sections are also included to highlight undergraduate research and papers by chemical technicians and younger chemists. Separate abstracts have been prepared for 36 papers

  13. Chemical evaluation of electronic cigarettes.

    Science.gov (United States)

    Cheng, Tianrong

    2014-05-01

    To review the available evidence evaluating the chemicals in refill solutions, cartridges, aerosols and environmental emissions of electronic cigarettes (e-cigarettes). Systematic literature searches were conducted to identify research related to e-cigarettes and chemistry using 5 reference databases and 11 search terms. The search date range was January 2007 to September 2013. The search yielded 36 articles, of which 29 were deemed relevant for analysis. The levels of nicotine, tobacco-specific nitrosamines (TSNAs), aldehydes, metals, volatile organic compounds (VOCs), flavours, solvent carriers and tobacco alkaloids in e-cigarette refill solutions, cartridges, aerosols and environmental emissions vary considerably. The delivery of nicotine and the release of TSNAs, aldehydes and metals are not consistent across products. Furthermore, the nicotine level listed on the labels of e-cigarette cartridges and refill solutions is often significantly different from measured values. Phenolic compounds, polycyclic aromatic hydrocarbons and drugs have also been reported in e-cigarette refill solutions, cartridges and aerosols. Varying results in particle size distributions of particular matter emissions from e-cigarettes across studies have been observed. Methods applied for the generation and chemical analyses of aerosols differ across studies. Performance characteristics of e-cigarette devices also vary across and within brands. Additional studies based on knowledge of e-cigarette user behaviours and scientifically validated aerosol generation and chemical analysis methods would be helpful in generating reliable measures of chemical quantities. This would allow comparisons of e-cigarette aerosol and traditional smoke constituent levels and would inform an evaluation of the toxicity potential of e-cigarettes.

  14. Chemical evaluation of electronic cigarettes

    Science.gov (United States)

    Cheng, Tianrong

    2014-01-01

    Objective To review the available evidence evaluating the chemicals in refill solutions, cartridges, aerosols and environmental emissions of electronic cigarettes (e-cigarettes). Methods Systematic literature searches were conducted to identify research related to e-cigarettes and chemistry using 5 reference databases and 11 search terms. The search date range was January 2007 to September 2013. The search yielded 36 articles, of which 29 were deemed relevant for analysis. Results The levels of nicotine, tobacco-specific nitrosamines (TSNAs), aldehydes, metals, volatile organic compounds (VOCs), flavours, solvent carriers and tobacco alkaloids in e-cigarette refill solutions, cartridges, aerosols and environmental emissions vary considerably. The delivery of nicotine and the release of TSNAs, aldehydes and metals are not consistent across products. Furthermore, the nicotine level listed on the labels of e-cigarette cartridges and refill solutions is often significantly different from measured values. Phenolic compounds, polycyclic aromatic hydrocarbons and drugs have also been reported in e-cigarette refill solutions, cartridges and aerosols. Varying results in particle size distributions of particular matter emissions from e-cigarettes across studies have been observed. Methods applied for the generation and chemical analyses of aerosols differ across studies. Performance characteristics of e-cigarette devices also vary across and within brands. Conclusions Additional studies based on knowledge of e-cigarette user behaviours and scientifically validated aerosol generation and chemical analysis methods would be helpful in generating reliable measures of chemical quantities. This would allow comparisons of e-cigarette aerosol and traditional smoke constituent levels and would inform an evaluation of the toxicity potential of e-cigarettes. PMID:24732157

  15. Abstracts Book of 41. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

    International Nuclear Information System (INIS)

    1998-01-01

    Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry is the most important scientific forum of Polish Chemists. The state of the art in many basic, fundamental and applied investigations has been presented and discussed. The following scientific sessions and microsymposia have been proposed: theoretical chemistry; molecular interactions; metal compounds - chemical, physical, electronic and biological aspects; catalysis and surface physico-chemistry; polymers - radiochemistry, modifications, physics and analytical methods; organic and bioorganic chemistry; physico-chemistry of condensed matter; chemical metallurgy; environmental protection; inorganic technology; chemistry and technology of coal; radiation chemistry; analytical chemistry; chemical engineering; young scientists forum; chemical didactics; petrochemistry; energetic materials; membranes and membrane processes; medical chemistry

  16. History of Korean Chemical Society for 50 years

    International Nuclear Information System (INIS)

    1999-05-01

    This book records the history of Korean Chemical Society from 1946 to 1996, which is divided into five chapters. The first chapter breaks the history into periodic characteristics. The second chapter introduces committee and executive office like chemical education committee and international cooperation committee. The third chapter lists the department of KCS such as departments of organic chemistry, inorganic chemistry, industrial chemistry, biochemistry and physical chemistry. The fourth chapter reports each branch of KCS. The last chapter has a chronological table and articles of association and organizations.

  17. American Chemical Society. Division of Nuclear Chemistry and Technology

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    The meeting of the 201st American Chemical Society Division of Nuclear Chemistry and Technology was comprised from a variety of topics in this field including: nuclear chemistry, nuclear physics, and nuclear techniques for environmental studies. Particular emphasis was given to fundamental research concerning nuclear structure (seven of the nineteen symposia) and studies of airborne particle monitoring and transport (five symposia). 105 papers were presented

  18. Applications in Electronics Pervading Industry, Environment and Society

    CERN Document Server

    2016-01-01

    This book provides a thorough overview of cutting-edge research on electronics applications relevant to industry, the environment, and society at large. A wide spectrum of application domains are covered, from automotive to space and from health to security, and special attention is devoted to the use of embedded devices and sensors for imaging, communication, and control. The book is based on the 2014 APPLEPIES Conference, held in Rome, which brought together researchers and stakeholders to consider the most significant current trends in the field of applied electronics and to debate visions for the future. Areas covered by the conference included information communication technology; biotechnology and biomedical imaging; space; secure, clean, and efficient energy; the environment; and smart, green, and integrated transport. As electronics technology continues to develop apace, constantly meeting previously unthinkable targets, further attention needs to be directed toward the electronics applications and th...

  19. 2015 Applications in Electronics Pervading Industry, Environment and Society Conference

    CERN Document Server

    2017-01-01

    This book provides a thorough overview of cutting-edge research on electronics applications relevant to industry, the environment, and society at large. It covers a broad spectrum of application domains, from automotive to space and from health to security, while devoting special attention to the use of embedded devices and sensors for imaging, communication and control. The book is based on the 2015 ApplePies Conference, held in Rome, which brought together researchers and stakeholders to consider the most significant current trends in the field of applied electronics and to debate visions for the future. Areas addressed by the conference included information communication technology; biotechnology and biomedical imaging; space; secure, clean and efficient energy; the environment; and smart, green and integrated transport. As electronics technology continues to develop apace, constantly meeting previously unthinkable targets, further attention needs to be directed toward the electronics applications and the ...

  20. IMPACT OF MODERN INFORMATION SOCIETY ON THE UNIVERSITY ELECTRONIC BRANDING

    Directory of Open Access Journals (Sweden)

    Lyubov L. Skovorodina

    2015-01-01

    Full Text Available Necessity to develop of electronic information model for the formation of a virtual image of the University connected first with the dynamic trends of the modern society. Internet branding as an element of market sustainability of the University gives him an advantage over competitors and by that increases its competitiveness, оптимизация и продвижение сайта. 

  1. Chemical information from Auger electron spectroscopy

    International Nuclear Information System (INIS)

    Madden, H.H.

    1981-01-01

    The nature of chemical information in Auger electron spectroscopy (AES) data is reviewed with special emphasis on data from solid surface systems. Two strategies are most frequently used to extract this information: (i) measuring and analyzing energy (chemical) shifts in Auger peaks; and (ii) making use of the shapes of Auger signals to determine the chemical environment at the site of the initial core hole. Chemical shift data are primarily illustrated by highlighting the interaction of oxygen with solids; and analyses of these data based on core-level binding-energy shifts, relaxation, and hole--hole interactions are outlined and discussed. Auger transitions that involve valence electrons are usually those for which lineshapes are taken as indications of the local chemistry at the initial core-hole site. Attempts at extracting valence band density-of-states information from lineshapes are proving successful and this approach to the surface chemical information in AES is illustrated with the aid of examples dealing with the interaction of silicon with hydrogen and with oxygen. The use of the AES lineshapes simply as ''fingerprints'' of the core-hole-site chemistry is examined and illustrated by examples which include studies of silicon nitride properties, of solid surface properties related to catalytic reactions, and of passive films on iron. Auger decay activated desorption processes are briefly examined and found to promise new and unique chemical information when combined with conventional AES. Some gas phase AES studies are also briefly reviewed

  2. Bulletin of the Chemical Society of Ethiopia - Vol 23, No 1 (2009)

    African Journals Online (AJOL)

    Bulletin of the Chemical Society of Ethiopia - Vol 23, No 1 (2009) ... CHEMICAL REGENERATION OF GRANULAR ACTIVATED CARBON USED IN CITRIC ... FLUORESCENCE PROPERTIES OF 4-ACYL ISOCHROMAN-1,3-DIONES · EMAIL ...

  3. Materials of 44. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

    International Nuclear Information System (INIS)

    2001-01-01

    Scientific assemblies of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry are the most important chemical meeting organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as scientific sessions and symposia topics: solid state chemistry; didactics of chemistry; electrochemistry; biologically active compounds; geochemistry; organic chemistry; physical chemistry; environment quality and protection; coordination chemistry; chemical technology; polymers; explosive materials; analytical chemistry; theoretical chemistry

  4. Chemical wiring and soldering toward all-molecule electronic circuitry.

    Science.gov (United States)

    Okawa, Yuji; Mandal, Swapan K; Hu, Chunping; Tateyama, Yoshitaka; Goedecker, Stefan; Tsukamoto, Shigeru; Hasegawa, Tsuyoshi; Gimzewski, James K; Aono, Masakazu

    2011-06-01

    Key to single-molecule electronics is connecting functional molecules to each other using conductive nanowires. This involves two issues: how to create conductive nanowires at designated positions, and how to ensure chemical bonding between the nanowires and functional molecules. Here, we present a novel method that solves both issues. Relevant functional molecules are placed on a self-assembled monolayer of diacetylene compound. A probe tip of a scanning tunneling microscope is then positioned on the molecular row of the diacetylene compound to which the functional molecule is adsorbed, and a conductive polydiacetylene nanowire is fabricated by initiating chain polymerization by stimulation with the tip. Since the front edge of chain polymerization necessarily has a reactive chemical species, the created polymer nanowire forms chemical bonding with an encountered molecular element. We name this spontaneous reaction "chemical soldering". First-principles theoretical calculations are used to investigate the structures and electronic properties of the connection. We demonstrate that two conductive polymer nanowires are connected to a single phthalocyanine molecule. A resonant tunneling diode formed by this method is discussed. © 2011 American Chemical Society

  5. Materials of 47. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry. Volume 3

    International Nuclear Information System (INIS)

    2004-01-01

    Scientific assemblies of Polish Chemical Society are the most important chemical meeting organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as scientific sessions and symposia topics: organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, technology and chemical engineering, polymer chemistry, solid state chemistry, catalysis, biological chemistry, chemistry and technology of coal, environmental protection, didactics of chemistry, history of chemistry, young scientist forum

  6. Summaries of the 40. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

    International Nuclear Information System (INIS)

    1997-01-01

    Annual 40. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry has been held in Gdansk on 22-26 September 1997. The most valuable scientific results obtained in Polish Laboratories have been presented in 22 main sections and 7 symposia directed especially at following subjects: analytical chemistry, biochemistry, solid state chemistry and material science, physical chemistry, heteroorganic and coordination chemistry, medical and pharmaceutical chemistry, metalorganic chemistry, inorganic and organic chemistry, polymers chemistry, chemistry and environment protection, theoretical chemistry, chemical didactics, photochemistry, radiation chemistry and chemical kinetics, chemical engineering, catalysis, crystallochemistry, chemical technology, electrochemistry, and instrumental methods

  7. Chemically armed mercenary ants protect fungus-farming societies

    DEFF Research Database (Denmark)

    Adams, Rachelle Martha Marie; Liberti, Joanito; Illum, Anders A.

    2013-01-01

    guest ants are sufficient to kill raiders that invariably exterminate host nests without a cohabiting guest ant colony. We also show that the odor of guest ants discourages raider scouts from recruiting nestmates to host colonies. Our results imply that Sericomyrmex fungus-growers obtain a net benefit......The ants are extraordinary in having evolved many lineages that exploit closely related ant societies as social parasites, but social parasitism by distantly related ants is rare. Here we document the interaction dynamics among a Sericomyrmex fungus-growing ant host, a permanently associated...... parasitic guest ant of the genus Megalomyrmex, and a raiding agro-predator of the genus Gnamptogenys. We show experimentally that the guest ants protect their host colonies against agro-predator raids using alkaloid venom that is much more potent than the biting defenses of the host ants. Relatively few...

  8. Chemical and genetic defenses against disease in insect societies.

    Science.gov (United States)

    Stow, Adam; Beattie, Andrew

    2008-10-01

    The colonies of ants, bees, wasps and termites, the social insects, consist of large numbers of closely related individuals; circumstances ideal for contagious diseases. Antimicrobial assays of these animals have demonstrated a wide variety of chemical defenses against both bacteria and fungi that can be broadly classified as either external antiseptic compounds or internal immune molecules. Reducing the disease risks inherent in colonies of social insects is also achieved by behaviors, such as multiple mating or dispersal, that lower genetic relatedness both within- and among colonies. The interactions between social insects and their pathogens are complex, as illustrated by some ants that require antimicrobial and behavioral defenses against highly specialized fungi, such as those in the genus Cordyceps that attack larvae and adults and species in the genus Escovopsis that attack their food supplies. Studies of these defenses, especially in ants, have revealed remarkably sophisticated immune systems, including peptides induced by, and specific to, individual bacterial strains. The latter may be the result of the recruitment by the ants of antibiotic-producing bacteria but the extent of such three-way interactions remains unknown. There is strong experimental evidence that the evolution of sociality required dramatic increases in antimicrobial defenses and that microbes have been powerful selective agents. The antimicrobial chemicals and the insect-killing fungi may be useful in medicine and agriculture, respectively.

  9. The role of the Portuguese Society (SPME-BC in the development of Electron Microscopy

    Directory of Open Access Journals (Sweden)

    Miguel Mota

    2012-06-01

    Full Text Available The Portuguese Society of Electron Microscopy was founded in 1966. The number of scientists using electron microscopes in Portugal was scarce, at the time. Thanks to the Annual Meetings and other activities of the Society, the number of electron microscopes and the production of scientific papers increased rapidly. The "Program and Abstracts" of the 40 years of the Society are a good demonstration of its importance.

  10. Chemically armed mercenary ants protect fungus-farming societies

    Science.gov (United States)

    Adams, Rachelle M. M.; Liberti, Joanito; Illum, Anders A.; Jones, Tappey H.; Nash, David R.; Boomsma, Jacobus J.

    2013-01-01

    The ants are extraordinary in having evolved many lineages that exploit closely related ant societies as social parasites, but social parasitism by distantly related ants is rare. Here we document the interaction dynamics among a Sericomyrmex fungus-growing ant host, a permanently associated parasitic guest ant of the genus Megalomyrmex, and a raiding agro-predator of the genus Gnamptogenys. We show experimentally that the guest ants protect their host colonies against agro-predator raids using alkaloid venom that is much more potent than the biting defenses of the host ants. Relatively few guest ants are sufficient to kill raiders that invariably exterminate host nests without a cohabiting guest ant colony. We also show that the odor of guest ants discourages raider scouts from recruiting nestmates to host colonies. Our results imply that Sericomyrmex fungus-growers obtain a net benefit from their costly guest ants behaving as a functional soldier caste to meet lethal threats from agro-predator raiders. The fundamentally different life histories of the agro-predators and guest ants appear to facilitate their coexistence in a negative frequency-dependent manner. Because a guest ant colony is committed for life to a single host colony, the guests would harm their own interests by not defending the host that they continue to exploit. This conditional mutualism is analogous to chronic sickle cell anemia enhancing the resistance to malaria and to episodes in human history when mercenary city defenders offered either net benefits or imposed net costs, depending on the level of threat from invading armies. PMID:24019482

  11. Chemically armed mercenary ants protect fungus-farming societies.

    Science.gov (United States)

    Adams, Rachelle M M; Liberti, Joanito; Illum, Anders A; Jones, Tappey H; Nash, David R; Boomsma, Jacobus J

    2013-09-24

    The ants are extraordinary in having evolved many lineages that exploit closely related ant societies as social parasites, but social parasitism by distantly related ants is rare. Here we document the interaction dynamics among a Sericomyrmex fungus-growing ant host, a permanently associated parasitic guest ant of the genus Megalomyrmex, and a raiding agro-predator of the genus Gnamptogenys. We show experimentally that the guest ants protect their host colonies against agro-predator raids using alkaloid venom that is much more potent than the biting defenses of the host ants. Relatively few guest ants are sufficient to kill raiders that invariably exterminate host nests without a cohabiting guest ant colony. We also show that the odor of guest ants discourages raider scouts from recruiting nestmates to host colonies. Our results imply that Sericomyrmex fungus-growers obtain a net benefit from their costly guest ants behaving as a functional soldier caste to meet lethal threats from agro-predator raiders. The fundamentally different life histories of the agro-predators and guest ants appear to facilitate their coexistence in a negative frequency-dependent manner. Because a guest ant colony is committed for life to a single host colony, the guests would harm their own interests by not defending the host that they continue to exploit. This conditional mutualism is analogous to chronic sickle cell anemia enhancing the resistance to malaria and to episodes in human history when mercenary city defenders offered either net benefits or imposed net costs, depending on the level of threat from invading armies.

  12. Abstracts Book of 42. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

    International Nuclear Information System (INIS)

    1999-01-01

    Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry is the most important chemical forum of Polish chemists organised annually. The state of art of many fundamental and applied investigations have been presented and discussed. The following scientific sessions and microsymposia have been proposed: plenary session, analytical chemistry, inorganic chemistry, organic chemistry, chemistry and environment, chemistry and technology of polymers, chemistry didactics, electrochemistry, young scientists forum, chemical technology, chemical engineering, high energetics materials, computers in research and teaching of chemistry, structure modelling and polymer properties, silicon-organic compounds

  13. Abstracts Book of Jubilee Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

    International Nuclear Information System (INIS)

    2000-01-01

    Scientific Assemblies of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry are most important chemical discussion forum organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as sections and symposia topics: organic chemistry, physical chemistry (chemical kinetics, catalysis, thermodynamics), membranes and membrane processes, biological chemistry, biotechnology, metalorganic compounds and complexes, polymer chemistry, crystallochemical study, spectroscopy in nowadays chemistry, supramolecular chemistry, chemistry and technology of coal, high-energetic materials, environment protection, didactics in chemistry, radiation chemistry, photochemistry, electrochemistry, chemistry and technology of carbohydrates, theoretical and computer chemistry, young scientists forum, history of chemistry

  14. Biopesticides: State of the Art and Future Opportunities by the American Chemical Society

    Science.gov (United States)

    This chapter from an American Chemical Society symposium reviews areas including how EPA views the benefits of biopesticides, related laws and legal requirements, biopesticide registration, and biopesticide data requirements.

  15. Bulletin of the Chemical Society of Ethiopia - Vol 16, No 2 (2002)

    African Journals Online (AJOL)

    Bulletin of the Chemical Society of Ethiopia. ... Picranitine, a new indole alkaloid from picralima nitida (APOCYNACEAE) · EMAIL FREE FULL TEXT ... Reaction of propargyltrimethylsilane magnesium bromide with aldimines: synthesis of ...

  16. Bulletin of the Chemical Society of Ethiopia - Vol 3, No 2 (1989)

    African Journals Online (AJOL)

    Bulletin of the Chemical Society of Ethiopia - Vol 3, No 2 (1989) ... Synthesis and characterization of gold (III) halide complexes of some pyridine ... Molluscicidal activities of some alkaloids · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT

  17. Bulletin of the Chemical Society of Ethiopia - Vol 27, No 3 (2013)

    African Journals Online (AJOL)

    Bulletin of the Chemical Society of Ethiopia - Vol 27, No 3 (2013) ... of the psychoactive phenylpropylamino alkaloids of khat (Catha edulis Forsk) chewing ... Synthesis and characterization of CdTe quantum dots by one-step method · EMAIL ...

  18. Electron Beam Treatment of Toxic Chemicals

    International Nuclear Information System (INIS)

    Jung, In Ha; Lee, Myun Joo; Lee, Oh Mi; Kim, Tae Hoon

    2011-01-01

    Polychlorinated biphenyls (PCBs) were commercially produced from 1920s as complex mixtures containing multiple isomers for a variety of applications. They are very toxic, chemically stable and resist microbial, photochemical, chemical, and thermal degradation. The public, legal, and scientific concerns about PCBs arose from research indicating they were environmental contaminants that had a potential to adversely impact the environment, and, therefore, were undesirable as commercial products. Eventually, most producers reduced or stopped production of PCBs in the 1970s. Stockholm convention on POPs (Persistent Organic Pollutants), which was effective on May 2004 and 151 nations including Korea were joined on June 2005, asked to dispose of PCBs by 2028 with environmental friendly methods. Korean government also has declared to perform by 2015. According to the Environmental law of Korea, over 2 ppm of PCBs has to be decomposed by legal methods of incineration and thermal destruction. But those are inapplicable owing to the environmental groups. KAERI(Korea Atomic Energy Research Institute) has recently developed a remarkable technology for radiation treatment of toxic chemicals including chlorides using an electron beam accelerator

  19. Between Nationalism and Internationalism: The German Chemical Society In Comparative Perspective, 1867-1945.

    Science.gov (United States)

    Johnson, Jeffrey Allan

    2017-09-04

    One-hundred fifty years ago, on the eve of German unification, about one-hundred people gathered in Berlin to found the German Chemical Society (DChG) under the charismatic leadership of August Wilhelm von Hofmann, who attracted a large international membership by promoting modern organic chemistry. By 1892, when Emil Fischer succeeded Hofmann, the DChG was the world's largest chemical society. Under Fischer the Society promoted international collaboration with foreign societies, and in 1900 it opened an impressive headquarters, the Hofmann House, where it centralized its greatly expanded literary activity including abstracts and reference publications. Yet a half-century later, after war and racial-national extremism, the house lay in ruins and the Society had ceased to exist. In remembering the Society, one may well ask why its auspicious beginning should have led to this ignominious end. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Materials of 48. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical

    International Nuclear Information System (INIS)

    2005-01-01

    Scientific assemblies of Polish Chemical Society are the most important chemical meeting organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as scientific sessions and symposia topics: chemistry of metalorganic and supramolecular compounds; organic and bioorganic chemistry; coordination and bioinorganic chemistry; chemistry of polymers and biopolymers; physical and theoretical chemistry; catalysis; structural chemistry; analytical chemistry and environmental protection chemistry of materials and nanomaterials; technology and chemical engineering; didactics of chemistry; young scientist forum; chemistry for economy

  1. The chemical link Brazil/Portugal. Abstracts of the 23. annual meeting of the Brazilian Chemical Society. v. 3

    International Nuclear Information System (INIS)

    2000-01-01

    This volume 3 is part of the 23. annual meeting of the Brazilian Chemical Society, and contains subjects about new technologies in the field of relevance for nuclear interest, including environmental aspects, analytical chemistry and electrochemistry. The chemistry of elements of nuclear interest has been presented. Studies about materials, as alloys, composites, ceramics, and other materials, including their preparation, physical-chemical properties, structure studies, if they are associated to the nuclear area, has been comprehended

  2. Materials of 45. Scientific Assembly of Polish Chemical Society. Volumes 1-3

    International Nuclear Information System (INIS)

    2002-01-01

    Scientific assemblies of Polish Chemical Society are the most important chemical meeting organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as scientific sessions and symposia topics: organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, technology and chemical engineering, polymer chemistry, solid state chemistry, catalysis, biological chemistry, chemistry and technology of coal, environmental protection, didactics of chemistry, history of chemistry, young scientist forum, flow analysis, and high-energy materials

  3. The Electronic Agora of the British Society in Bulgaria

    Directory of Open Access Journals (Sweden)

    D. Rangelova

    2015-09-01

    Full Text Available H. Rheyngold (1993 introduces the concept of "electronic agora", claiming that virtual communities act on the square - an open space where it all happens. The theoretical framework of this paper will be set by the theory of Schutz for multiplication of reality and will build on the theory of Muggleton virtual identity. Commonwealth in Bulgaria communicates in a parallel to the real world to the virtual. Through virtual identity can reinvent itself, moving freely between multiple online roles, to be the opposite sex, younger, older, anonymous and thus to avoid the presentation of the true self. What roles occupy the British in Bulgaria in the early 21st century in cyberspace and how it used? Do they experiment with their identity? Do they develop strong relationships in social groups? Answers to these questions will be looking for in this study.

  4. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

    International Nuclear Information System (INIS)

    Franco-Pérez, Marco; Gázquez, José L.; Ayers, Paul W.; Vela, Alberto

    2015-01-01

    We extend the definition of the electronic chemical potential (μ e ) and chemical hardness (η e ) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ e . Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness

  5. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Franco-Pérez, Marco, E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México D. F. 09340 (Mexico); Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Gázquez, José L., E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México D. F. 09340 (Mexico); Ayers, Paul W. [Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Vela, Alberto [Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), Av. Instituto Politécnico Nacional 2508, México D. F. 07360 (Mexico)

    2015-10-21

    We extend the definition of the electronic chemical potential (μ{sub e}) and chemical hardness (η{sub e}) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ{sub e}. Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness.

  6. Y2K of the society of chemical engineers, Japan; Kagaku kogakukai no 2000nen mondai

    Energy Technology Data Exchange (ETDEWEB)

    Kataoka, K. [Kobe University, Kobe (Japan)

    2000-01-05

    In this paper, the coming problem of the Y2K problems by the cataclysm of economic society that the Society of Chemical Engineers holds is described. And it is explained in dividing into the present problems for the development of the Society of Chemical Engineers, a science and technology promotion policy, a university/industry cooperation, a regional cooperation, an internationality and international contribution, an effect of an independent administrative corporation of national universities, the movement of a future plan, the terms of member needs and a base establishment. In the paragraph of the movement of a future plan, the facts that a basic philosophy of the Society of Chemical Engineers was suggested standing on the report of the Vision Settlement Preparation Committee organized in 1998, the Chemical Industry Vision 2011 Settlement Committee was inaugurated for constituting its future images and the Working Group composed of the members of the Industry Institute in their forties leading the next generation was established is introduced. (NEDO)

  7. NREL Scientist Selected for Major Award by the American Chemical Society

    Science.gov (United States)

    contributions to the advancement of surface chemistry. The 160,000-member American Chemical Society selected Dr Chemistry. The award recognizes his many research, teaching, writing and administrative accomplishments adjunct professor of chemistry, physics and engineering at the University of Denver and the author or co

  8. Polish Society of Endocrinology Position statement on endocrine disrupting chemicals (EDCs).

    Science.gov (United States)

    Rutkowska, Aleksandra; Rachoń, Dominik; Milewicz, Andrzej; Ruchała, Marek; Bolanowski, Marek; Jędrzejuk, Diana; Bednarczuk, Tomasz; Górska, Maria; Hubalewska-Dydejczyk, Alicja; Kos-Kudła, Beata; Lewiński, Andrzej; Zgliczyński, Wojciech

    2015-01-01

    With the reference to the position statements of the Endocrine Society, the Paediatric Endocrine Society, and the European Society of Paediatric Endocrinology, the Polish Society of Endocrinology points out the adverse health effects caused by endocrine disrupting chemicals (EDCs) commonly used in daily life as components of plastics, food containers, pharmaceuticals, and cosmetics. The statement is based on the alarming data about the increase of the prevalence of many endocrine disorders such as: cryptorchidism, precocious puberty in girls and boys, and hormone-dependent cancers (endometrium, breast, prostate). In our opinion, it is of human benefit to conduct epidemiological studies that will enable the estimation of the risk factors of exposure to EDCs and the probability of endocrine disorders. Increasing consumerism and the industrial boom has led to severe pollution of the environment with a corresponding negative impact on human health; thus, there is great necessity for the biomonitoring of EDCs in Poland.

  9. American Chemical Society Student Affiliates Chapters: More Than Just Chemistry Clubs

    Science.gov (United States)

    Montes, Ingrid; Collazo, Carmen

    2003-10-01

    Chemistry educators often examine and implement various instructional techniques, such as mentoring programs, to advance learning objectives and to equip students with analytical and technical skills, as well as the skills required of chemical science professionals. Student organizations, such as an American Chemical Society Student Affiliates (SA) chapter, can create a learning environment for undergraduates by engaging them in activities that develop communication, teamwork and inquiry, analysis, and problem-solving skills within a real-world setting. The environment is student-based, has personal meaning for the learner, emphasizes a process-and-product orientation, and emphasizes evaluation. Participation in SAs enhance the traditional chemistry curriculum, complementing the learning goals and meeting learning objectives that might not otherwise be addressed in the curriculum. In this article we discuss how SA chapters enhance the educational experience of undergraduate chemical science students, help develop new chemistry professionals, and shape enthusiastic and committed future chemical science leaders.

  10. Materials of yearly scientific assembly of Polish Chemical Society, Poznan 23-26 September 1996

    International Nuclear Information System (INIS)

    1996-01-01

    The Scientific Assembly of Polish Chemical Society has been held in 1996 in Poznan. The general view on scientific progress of chemistry in Poland has been presented. The conference has been divided into 18 sessions covering the most important research fields in chemistry. The sessions topics were as follows: S-1 physical chemistry; S-2 photochemistry, radiation chemistry and chemical kinetics; S-3 catalysis; S-4 inorganic chemistry and coordination chemistry; S-5 organic chemistry; S-6 chemistry of hetero organic compounds; S-7 medical chemistry; S-8 crystallochemistry; S-9 environment protection; S-10 didactics in chemistry; S-11 analytical chemistry; S-12 chemical technology; S-13 chemical engineering; S-14 chemistry of polymers; S-15 young chemists forum; S-16 professor forum; S-17 membranes and membrane processes; S-18 supermolecular chemistry

  11. Materials of jubilee scientific assembly of the Polish Chemical Society, Warsaw'94. Homo chemicus

    International Nuclear Information System (INIS)

    1994-01-01

    The Jubilee Scientific Assembly of the Polish Chemical Society has been held in 1994 in Warsaw. The general view on scientific progress in chemistry in Poland has been presented during plenary session. The conference has been divided into 15 sessions and 3 microsymposia covering the most important research fields in chemistry. Sessions topics were: analytical chemistry, chemistry of solid state materials, physical chemistry, coordination chemistry, medical chemistry, chemistry of metalorganic compounds, inorganic chemistry, organic chemistry, chemistry of polymers, young scientists forum, didactics and history of chemistry, catalysis, crystallochemistry, chemical technology, environment protection. Microsymposia's topics were as follows: chemistry of saccharides, electrochemistry, membranes and membrane processes

  12. Proceedings of 26. annual academic conference of China Chemical Society--modern nuclear chemistry and radiochemistry

    International Nuclear Information System (INIS)

    2008-08-01

    26. annual academic conference of China Chemical Society was held in Tianjing, 13-16 July, 2008. This proceedings is about modern nuclear chemistry and radiochemistry, the contents include: new elements and new nuclides; advanced nuclear chemistry; radiochemistry and national security; new radiopharmaceutical chemistry; modern radiological analytical chemistry and large scientific facilities; radiological environmental chemistry and nuclear radioactive waste; actinide chemistry and transactinide chemistry; radiochemistry and cross discipline, etc.

  13. Inventory Control: A Small Electronic Device for Studying Chemical Kinetics.

    Science.gov (United States)

    Perez-Rodriguez, A. L.; Calvo-Aguilar, J. L.

    1984-01-01

    Shows how the rate of reaction can be studied using a simple electronic device that overcomes the difficulty students encounter in solving the differential equations describing chemical equilibrium. The device, used in conjunction with an oscilloscope, supplies the voltages that represent the chemical variables that take part in the equilibrium.…

  14. Causes of genome instability: the effect of low dose chemical exposures in modern society

    Science.gov (United States)

    Langie, Sabine A.S.; Koppen, Gudrun; Desaulniers, Daniel; Al-Mulla, Fahd; Al-Temaimi, Rabeah; Amedei, Amedeo; Azqueta, Amaya; Bisson, William H.; Brown, Dustin; Brunborg, Gunnar; Charles, Amelia K.; Chen, Tao; Colacci, Annamaria; Darroudi, Firouz; Forte, Stefano; Gonzalez, Laetitia; Hamid, Roslida A.; Knudsen, Lisbeth E.; Leyns, Luc; Lopez de Cerain Salsamendi, Adela; Memeo, Lorenzo; Mondello, Chiara; Mothersill, Carmel; Olsen, Ann-Karin; Pavanello, Sofia; Raju, Jayadev; Rojas, Emilio; Roy, Rabindra; Ryan, Elizabeth; Ostrosky-Wegman, Patricia; Salem, Hosni K.; Scovassi, Ivana; Singh, Neetu; Vaccari, Monica; Van Schooten, Frederik J.; Valverde, Mahara; Woodrick, Jordan; Zhang, Luoping; van Larebeke, Nik; Kirsch-Volders, Micheline; Collins, Andrew R.

    2015-01-01

    Genome instability is a prerequisite for the development of cancer. It occurs when genome maintenance systems fail to safeguard the genome’s integrity, whether as a consequence of inherited defects or induced via exposure to environmental agents (chemicals, biological agents and radiation). Thus, genome instability can be defined as an enhanced tendency for the genome to acquire mutations; ranging from changes to the nucleotide sequence to chromosomal gain, rearrangements or loss. This review raises the hypothesis that in addition to known human carcinogens, exposure to low dose of other chemicals present in our modern society could contribute to carcinogenesis by indirectly affecting genome stability. The selected chemicals with their mechanisms of action proposed to indirectly contribute to genome instability are: heavy metals (DNA repair, epigenetic modification, DNA damage signaling, telomere length), acrylamide (DNA repair, chromosome segregation), bisphenol A (epigenetic modification, DNA damage signaling, mitochondrial function, chromosome segregation), benomyl (chromosome segregation), quinones (epigenetic modification) and nano-sized particles (epigenetic pathways, mitochondrial function, chromosome segregation, telomere length). The purpose of this review is to describe the crucial aspects of genome instability, to outline the ways in which environmental chemicals can affect this cancer hallmark and to identify candidate chemicals for further study. The overall aim is to make scientists aware of the increasing need to unravel the underlying mechanisms via which chemicals at low doses can induce genome instability and thus promote carcinogenesis. PMID:26106144

  15. Chemical changes of titanium and titanium dioxide under electron bombardment

    Directory of Open Access Journals (Sweden)

    Romins Brasca

    2007-09-01

    Full Text Available The electron induced effect on the first stages of the titanium (Ti0 oxidation and titanium dioxide (Ti4+ chemical reduction processes has been studied by means of Auger electron spectroscopy. Using factor analysis we found that both processes are characterized by the appearance of an intermediate Ti oxidation state, Ti2O3 (Ti3+.

  16. Thin-film chemical sensors based on electron tunneling

    Science.gov (United States)

    Khanna, S. K.; Lambe, J.; Leduc, H. G.; Thakoor, A. P.

    1985-01-01

    The physical mechanisms underlying a novel chemical sensor based on electron tunneling in metal-insulator-metal (MIM) tunnel junctions were studied. Chemical sensors based on electron tunneling were shown to be sensitive to a variety of substances that include iodine, mercury, bismuth, ethylenedibromide, and ethylenedichloride. A sensitivity of 13 parts per billion of iodine dissolved in hexane was demonstrated. The physical mechanisms involved in the chemical sensitivity of these devices were determined to be the chemical alteration of the surface electronic structure of the top metal electrode in the MIM structure. In addition, electroreflectance spectroscopy (ERS) was studied as a complementary surface-sensitive technique. ERS was shown to be sensitive to both iodine and mercury. Electrolyte electroreflectance and solid-state MIM electroreflectance revealed qualitatively the same chemical response. A modified thin-film structure was also studied in which a chemically active layer was introduced at the top Metal-Insulator interface of the MIM devices. Cobalt phthalocyanine was used for the chemically active layer in this study. Devices modified in this way were shown to be sensitive to iodine and nitrogen dioxide. The chemical sensitivity of the modified structure was due to conductance changes in the active layer.

  17. Symposium for Alfred Wolf's 75th birthday at American Chemical Society meeting

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-04-02

    This report contains abstracts from the symposium presented by the Division of Nuclear Chemistry and Technology of the American Chemical Society. Sessions covered the following topics: Therapeutic radionuclides--Making the right choice; Aspects of nuclear science; Nuclear structure with large gamma-ray detector arrays and their auxiliary devices; Thirty years of research in nuclear dynamics--From fission to the quark-gluon plasma; Chelated metal ions for diagnosis and therapy; Radiochemistry--Basic and applied; and Applications of small accelerators in science and industry.

  18. Symposium for Alfred Wolf's 75th birthday at American Chemical Society meeting

    International Nuclear Information System (INIS)

    1998-01-01

    This report contains abstracts from the symposium presented by the Division of Nuclear Chemistry and Technology of the American Chemical Society. Sessions covered the following topics: Therapeutic radionuclides--Making the right choice; Aspects of nuclear science; Nuclear structure with large gamma-ray detector arrays and their auxiliary devices; Thirty years of research in nuclear dynamics--From fission to the quark-gluon plasma; Chelated metal ions for diagnosis and therapy; Radiochemistry--Basic and applied; and Applications of small accelerators in science and industry

  19. Materials of yearly scientific assembly of Polish Chemical Society, Lublin 1995

    International Nuclear Information System (INIS)

    1995-01-01

    Scientific conference accompanied the yearly assembly of Polish Chemical Society has bee held in 1995 in Lublin. The general review on scientific progress of the most important field of chemistry in Poland have been presented. The conference has been divided into 16 plenary sessions and 3 microsymposia. The sessions topics as follows: S-1 - physical chemistry; S-2 - physicochemistry of the surface; S-3 - catalysis; S-4 - chemical technology; S-5 - inorganic chemistry; S-6 - coordination chemistry; S-7 -crystallochemistry; S-8 - electrochemistry; S-9 - organic chemistry; S-10 -chemistry of polymers; S-11 - chemistry in medicine; S-12 - chemistry and technology of solid state materials; S-13 - young scientists forum; S-14 -didactics in chemistry; S-15 - theoretical chemistry; S-16 - environmental protection. Also the 3 microsymposia have been organized. It was: M-1 -chemistry of heteroorganic compounds; M-2 chromatography; M-3 - plasma chemistry

  20. Hierarchy of Electronic Properties of Chemically Derived and Pristine Graphene Probed by Microwave Imaging

    KAUST Repository

    Kundhikanjana, Worasom

    2009-11-11

    Local electrical imaging using microwave impedance microscope is performed on graphene in different modalities, yielding a rich hierarchy of the local conductivity. The low-conductivity graphite oxide and its derivatives show significant electronic inhomogeneity. For the conductive chemical graphene, the residual defects lead to a systematic reduction of the microwave signals. In contrast, the signals on pristine graphene agree well with a lumped-element circuit model. The local impedance information can also be used to verify the electrical contact between overlapped graphene pieces. © 2009 American Chemical Society.

  1. Environmental high resolution electron microscopy and applications to chemical science

    OpenAIRE

    Boyes, Edward; Gai, Pratibha

    2017-01-01

    An environmental cell high resolution electron microscope (EHREM) has been developed for in situ studies of dynamic chemical reactions on the atomic scale. It allows access to metastable intermediate phases of catalysts and to sequences of reversible microstructural and chemical development associated with the activation, deactivation and poisoning of a catalyst. Materials transported through air can be restored or recreated and samples damaged, e.g. by dehydration, by the usual vacuum enviro...

  2. Destructive electronics from electrochemical-mechanically triggered chemical dissolution

    International Nuclear Information System (INIS)

    Sim, Kyoseung; Wang, Xu; Yu, Cunjiang; Li, Yuhang; Linghu, Changhong; Song, Jizhou; Gao, Yang

    2017-01-01

    The considerable need to enhance data and hardware security suggest one possible future for electronics where it is possible to destroy them and even make them disappear physically. This paper reports a type of destructive electronics which features fast transience from chemical dissolution on-demand triggered in an electrochemical-mechanical manner. The detailed materials, mechanics, and device construction of the destructive electronics are presented. Experiment and analysis of the triggered releasing and transience study of electronic materials, resistors and metal-oxide-semiconductor field effect transistors illustrate the key aspects of the destructive electronics. The reported destructive electronics is useful in a wide range of areas from security and defense, to medical applications (paper)

  3. Chemical potential and reaction electronic flux in symmetry controlled reactions.

    Science.gov (United States)

    Vogt-Geisse, Stefan; Toro-Labbé, Alejandro

    2016-07-15

    In symmetry controlled reactions, orbital degeneracies among orbitals of different symmetries can occur along a reaction coordinate. In such case Koopmans' theorem and the finite difference approximation provide a chemical potential profile with nondifferentiable points. This results in an ill-defined reaction electronic flux (REF) profile, since it is defined as the derivative of the chemical potential with respect to the reaction coordinate. To overcome this deficiency, we propose a new way for the calculation of the chemical potential based on a many orbital approach, suitable for reactions in which symmetry is preserved. This new approach gives rise to a new descriptor: symmetry adapted chemical potential (SA-CP), which is the chemical potential corresponding to a given irreducible representation of a symmetry group. A corresponding symmetry adapted reaction electronic flux (SA-REF) is also obtained. Using this approach smooth chemical potential profiles and well defined REFs are achieved. An application of SA-CP and SA-REF is presented by studying the Cs enol-keto tautomerization of thioformic acid. Two SA-REFs are obtained, JA'(ξ) and JA'' (ξ). It is found that the tautomerization proceeds via an in-plane delocalized 3-center 4-electron O-H-S hypervalent bond which is predicted to exist only in the transition state (TS) region. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  4. [Scanning electron microscope study of chemically disinfected endodontic files].

    Science.gov (United States)

    Navarro, G; Mateos, M; Navarro, J L; Canalda, C

    1991-01-01

    Forty stainless steel endodontic files were observed at scanning electron microscopy after being subjected to ten disinfection cycles of 10 minutes each one, immersed in different chemical disinfectants. Corrosion was not observed on the surface of the files in circumstances that this study was made.

  5. Electronic Transmutation (ET): Chemically Turning One Element into Another.

    Science.gov (United States)

    Zhang, Xinxing; Lundell, Katie A; Olson, Jared K; Bowen, Kit H; Boldyrev, Alexander I

    2018-03-08

    The concept of electronic transmutation (ET) depicts the processes that by acquiring an extra electron, an element with the atomic number Z begins to have properties that were known to only belong to its neighboring element with the atomic number Z+1. Based on ET, signature compounds and chemical bonds that are composed of certain elements can now be designed and formed by other electronically transmutated elements. This Minireview summarizes the recent developments and applications of ET on both the theoretical and experimental fronts. Examples on the ET of Group 13 elements into Group 14 elements, Group 14 elements into Group 15 elements, and Group 15 elements into Group 16 elements are discussed. Compounds and chemical bonding composed of carbon, silicon, germanium, phosphorous, oxygen and sulfur now have analogues using transmutated boron, aluminum, gallium, silicon, nitrogen, and phosphorous. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Executive Summary to EDC-2: The Endocrine Society's Second Scientific Statement on Endocrine-Disrupting Chemicals.

    Science.gov (United States)

    Gore, A C; Chappell, V A; Fenton, S E; Flaws, J A; Nadal, A; Prins, G S; Toppari, J; Zoeller, R T

    2015-12-01

    This Executive Summary to the Endocrine Society's second Scientific Statement on environmental endocrine-disrupting chemicals (EDCs) provides a synthesis of the key points of the complete statement. The full Scientific Statement represents a comprehensive review of the literature on seven topics for which there is strong mechanistic, experimental, animal, and epidemiological evidence for endocrine disruption, namely: obesity and diabetes, female reproduction, male reproduction, hormone-sensitive cancers in females, prostate cancer, thyroid, and neurodevelopment and neuroendocrine systems. EDCs such as bisphenol A, phthalates, pesticides, persistent organic pollutants such as polychlorinated biphenyls, polybrominated diethyl ethers, and dioxins were emphasized because these chemicals had the greatest depth and breadth of available information. The Statement also included thorough coverage of studies of developmental exposures to EDCs, especially in the fetus and infant, because these are critical life stages during which perturbations of hormones can increase the probability of a disease or dysfunction later in life. A conclusion of the Statement is that publications over the past 5 years have led to a much fuller understanding of the endocrine principles by which EDCs act, including nonmonotonic dose-responses, low-dose effects, and developmental vulnerability. These findings will prove useful to researchers, physicians, and other healthcare providers in translating the science of endocrine disruption to improved public health.

  7. American Society for Therapeutic Radiology and Oncology (ASTRO) Emerging Technology Committee report on electronic brachytherapy.

    Science.gov (United States)

    Park, Catherine C; Yom, Sue S; Podgorsak, Matthew B; Harris, Eleanor; Price, Robert A; Bevan, Alison; Pouliot, Jean; Konski, Andre A; Wallner, Paul E

    2010-03-15

    The development of novel technologies for the safe and effective delivery of radiation is critical to advancing the field of radiation oncology. The Emerging Technology Committee of the American Society for Therapeutic Radiology and Oncology appointed a Task Group within its Evaluation Subcommittee to evaluate new electronic brachytherapy methods that are being developed for, or are already in, clinical use. The Task Group evaluated two devices, the Axxent Electronic Brachytherapy System by Xoft, Inc. (Fremont, CA), and the Intrabeam Photon Radiosurgery Device by Carl Zeiss Surgical (Oberkochen, Germany). These devices are designed to deliver electronically generated radiation, and because of their relatively low energy output, they do not fall under existing regulatory scrutiny of radioactive sources that are used for conventional radioisotope brachytherapy. This report provides a descriptive overview of the technologies, current and future projected applications, comparison of competing technologies, potential impact, and potential safety issues. The full Emerging Technology Committee report is available on the American Society for Therapeutic Radiology and Oncology Web site. Copyright 2010. Published by Elsevier Inc.

  8. American Society for Therapeutic Radiology and Oncology (ASTRO) Emerging Technology Committee Report on Electronic Brachytherapy

    International Nuclear Information System (INIS)

    Park, Catherine C.; Yom, Sue S.; Podgorsak, Matthew B.; Harris, Eleanor; Price, Robert A.; Bevan, Alison; Pouliot, Jean; Konski, Andre A.; Wallner, Paul E.

    2010-01-01

    The development of novel technologies for the safe and effective delivery of radiation is critical to advancing the field of radiation oncology. The Emerging Technology Committee of the American Society for Therapeutic Radiology and Oncology appointed a Task Group within its Evaluation Subcommittee to evaluate new electronic brachytherapy methods that are being developed for, or are already in, clinical use. The Task Group evaluated two devices, the Axxent Electronic Brachytherapy System by Xoft, Inc. (Fremont, CA), and the Intrabeam Photon Radiosurgery Device by Carl Zeiss Surgical (Oberkochen, Germany). These devices are designed to deliver electronically generated radiation, and because of their relatively low energy output, they do not fall under existing regulatory scrutiny of radioactive sources that are used for conventional radioisotope brachytherapy. This report provides a descriptive overview of the technologies, current and future projected applications, comparison of competing technologies, potential impact, and potential safety issues. The full Emerging Technology Committee report is available on the American Society for Therapeutic Radiology and Oncology Web site.

  9. The Impact of the Electronic Payment System on the Development of Nowadays Society: an Economic and a Managerial Perspective

    Directory of Open Access Journals (Sweden)

    Cristina Raluca Popescu

    2015-12-01

    Full Text Available The paper “The Impact of the Electronic Payment System on the Development of Nowadays Society: an Economic and a Managerial Perspective” presents the aspects concerning the impact of the electronic payment system on the development of nowadays society as an economic and a managerial perspective. Our research focuses on issues related to the payments sector, the Smartcard, the Electronic Banking,payment systems based on bank cards, the Cyber cash, and the electronic payment systems (1 Net Cash and (2 E-Cash, Micro-payment systems with (1 Millicent and (2 Cyber Coin, as well as the electronic check payments.

  10. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  11. Power Electronics and Renewable Energy Systems – a perfect match for a sustainable society

    Directory of Open Access Journals (Sweden)

    Frede Blaabjerg

    2015-08-01

    Full Text Available The energy consumption is steadily increasing very rapid due to more people on the earth, betterliving conditions as well as we are trying to live in areas where the energy demand is high. Theeconomy growth in the last century has not been possible without low prize of energy which has beenachieved by fossil fuels. Looking into the future – the fossil fuel resources have a time limit – whichcan appear faster than expected – both because of the limited resources but also because the marketcan suddenly increase the prize. Therefore there is a demand to come up with sustainable energysolutions for energy production like wind turbines, hydro power as well as photovoltaics. At the sametime it is evident that by the use of new technology it is possible to make energy saving. In bothsituations power electronics are making this possible – we are using power electronics to interfacerenewable sources to maximize the energy yield from wind turbines and photovoltaics as well assmoothly integrate it to the grid. Also in many applications we use power electronics to interface a loadwith the grid and control the behavior of the electrical equipment according to the demand. In manycases power electronics is able to ensure a large amount of energy saving like in pumps, compressorsas well as in ventilation systems. Also the transportation gain a lot of using electricity instead of fossilfuel – clearly made possible due to the power electronics. Denmark is one of the societies which have been the frontier of implementing the renewabletechnology and has today covered more than 50 % of the electrical energy consumption by means ofrenewable and has as ambition to be fully independent on fossil fuels in 2050. Already in 2035 100 %of the electricity will be covered by renewables. At the same time the energy consumption has notreally increased for 20 years despite the GDP has grown by more than 60 % - much is enabled byenergy efficient technologies based on

  12. Single-Molecule Electronics: Chemical and Analytical Perspectives.

    Science.gov (United States)

    Nichols, Richard J; Higgins, Simon J

    2015-01-01

    It is now possible to measure the electrical properties of single molecules using a variety of techniques including scanning probe microcopies and mechanically controlled break junctions. Such measurements can be made across a wide range of environments including ambient conditions, organic liquids, ionic liquids, aqueous solutions, electrolytes, and ultra high vacuum. This has given new insights into charge transport across molecule electrical junctions, and these experimental methods have been complemented with increasingly sophisticated theory. This article reviews progress in single-molecule electronics from a chemical perspective and discusses topics such as the molecule-surface coupling in electrical junctions, chemical control, and supramolecular interactions in junctions and gating charge transport. The article concludes with an outlook regarding chemical analysis based on single-molecule conductance.

  13. Materials of 46. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical. Volume 1,2,3

    International Nuclear Information System (INIS)

    2003-01-01

    Scientific assemblies of Polish Chemical Society are the most important chemical meetings organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects were proposed as scientific sessions and symposia topics: organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, technology and chemical engineering, polymer chemistry, solid state chemistry, catalysis, biological chemistry, chemistry and technology of coal, environmental protection, didactics of chemistry, history of chemistry, young scientist forum as well as the reports of results of works sponsored by Committee of Scientific Research

  14. The electron as a chemical entity 201 Farday lecture

    International Nuclear Information System (INIS)

    Dainton, F.S.

    1975-01-01

    After an introductory section, the subject is covered in sections, as follows: on 'dropping' an electron into a liquid or an amorphous solid; the preparation of solvated and trapped electrons in condensed media; the physical properties of solvated or trapped electrons (the E.S.R. spectrum and cavity structure; the equivalent conductance, mobility, diffusion constant, and Stokes radius of esub(s)sup(-); the ionic atmosphere relaxation time; the thermodynamic properties of esub(s)sup(-)); spectroscopic and other evidence concerning the cavities (the effects of pressure and temperature on the spectrum; direct evidence for a range of trap sizes for esub(t)sup(-)); the trapping and solvation mechanism; the chemical reactions of esub(s)sup(-); some applications of our knowledge of esub(s)sup(-). (U.K.)

  15. Meeting of the Chemical Societies: Almanac of the contributions of the fifty-first meeting of the chemical societies. Vol. 3

    International Nuclear Information System (INIS)

    Uher, M.; Benes, P.; Carsky, J.; Ctrnactova, H.; Fecenko, J.; Fellner, P.; Hodul, P.; Koprda, V.; Kratochvil, B.; Krkoska, P.; Kuruc, J.; Lehotay, J.; Matousek, J.; Milichovsky, P.; Omastova, M.; Petrus, L. jr.; Petrus, L. sr.; Schwendt, P.; Silny, P.; Sevcik, P.; Toma, S.; Uherova, R.; Zachar, P.

    1999-09-01

    The publication has been set up as an abstracts of the meeting dealing with different chemical problems. The book (Vol. 3) consists of the sections: (E) Wood, pulp, paper (15 papers); (G) Macromolecular chemistry (42 papers); (H) Organic chemistry, bio-organic chemistry and pharmaceutical chemistry (96 Papers); (I) Food chemistry and biochemistry; (J) Textile, fibres and foil materials

  16. Meeting of the Chemical Societies: Almanac of the contributions of the fifty-third meeting of the chemical societies, Vol. 3

    International Nuclear Information System (INIS)

    Toelgyessy, J.

    2001-09-01

    The publication has been set up as the abstracts of the meeting dealing with different chemical problems. The book (Vol. 3) consists of the sections: (F) Chemistry of polymers, organic materials, textile, fibres, foil materials (63 papers); (I) Organic and pharmaceutical chemistry (59 papers); (J) Food chemistry and biotechnology (26 papers); (M) Environment, Toxicology (51 papers)

  17. Chemical Vapor-Deposited (CVD) Diamond Films for Electronic Applications

    Science.gov (United States)

    1995-01-01

    Diamond films have a variety of useful applications as electron emitters in devices such as magnetrons, electron multipliers, displays, and sensors. Secondary electron emission is the effect in which electrons are emitted from the near surface of a material because of energetic incident electrons. The total secondary yield coefficient, which is the ratio of the number of secondary electrons to the number of incident electrons, generally ranges from 2 to 4 for most materials used in such applications. It was discovered recently at the NASA Lewis Research Center that chemical vapor-deposited (CVD) diamond films have very high secondary electron yields, particularly when they are coated with thin layers of CsI. For CsI-coated diamond films, the total secondary yield coefficient can exceed 60. In addition, diamond films exhibit field emission at fields orders of magnitude lower than for existing state-of-the-art emitters. Present state-of-the-art microfabricated field emitters generally require applied fields above 5x10^7 V/cm. Research on field emission from CVD diamond and high-pressure, high-temperature diamond has shown that field emission can be obtained at fields as low as 2x10^4 V/cm. It has also been shown that thin layers of metals, such as gold, and of alkali halides, such as CsI, can significantly increase field emission and stability. Emitters with nanometer-scale lithography will be able to obtain high-current densities with voltages on the order of only 10 to 15 V.

  18. The quantum dynamics of electronically nonadiabatic chemical reactions

    Science.gov (United States)

    Truhlar, Donald G.

    1993-01-01

    Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

  19. Electronics and telecommunications in Poland, issues and perspectives: Part I. Society and education

    Science.gov (United States)

    Modelski, Józef; Romaniuk, Ryszard

    2010-09-01

    Electronics is under development in this country in an organized and institutional way since the beginning of 30-ties of the previous century. It grew up from electrical engineering of weak currents and its first name used popularly was communications. It was time when television was born and the radio was maturing. Electronics is a branch of research and technology which deals with generation and processing of electrical and electromagnetic signals. A subject of telecommunications is signal transmission for a distance. Electronics and telecommunications (ET) includes or is combined with other branches like: microelectronics, radioelectronics, optoelectronics, photonics, acoustoelectronics, magnetronics, bioelectronics, energoelectronics, material engineering, semiconductor physics, automation and robotics, mechatronics and microsystems, informatics, teleinformatics, software engineering and other. Devices and functional systems of ET such as computers, data warehouses, cell phones, TV sets, Internet, GPS are build of electronic components and circuits. ET is a branch which belongs to hi-tech area, where the products gather a large load of knowledge of value overcoming frequently the price of work and material. ET has recently turned to an active participant of the processes of generation, storing, processing, transportation, distribution and usage of knowledge in the society. ET started to create artificial intelligence, co-creates intellectual property, searches for knowledge in big data sets, aids medicine, extends virtual/augmented reality, builds Internet of persons and things, strengthens security, protects natural environment, facilitates our life, aids our decisions, activates individuals, equalizes chances, provides convenient personal communications and access to data, starts building a penetrating ubiquitous infrastructure, ceases to be only a branch of technology, grows into the social space, touches culture, sociology, psychology and art. Such an

  20. The Chemical Modeling of Electronic Materials and Interconnections

    Science.gov (United States)

    Kivilahti, J. K.

    2002-12-01

    Thermodynamic and kinetic modeling, together with careful experimental work, is of great help for developing new electronic materials such as lead-free solders, their compatible metallizations and diffusion-barrier layers, as well as joining and bonding processes for advanced electronics manufacturing. When combined, these modeling techniques lead to a rationalization of the trial-and-error methods employed in the electronics industry, limiting experimentation and, thus, reducing significantly time-to-market of new products. This modeling provides useful information on the stabilities of phases (microstructures), driving forces for chemical reactions, and growth rates of reaction products occurring in interconnections or thin-film structures during processing, testing, and in longterm use of electronic devices. This is especially important when manufacturing advanced lead-free electronics where solder joint volumes are decreasing while the number of dissimilar reactive materials is increasing markedly. Therefore, a new concept of local nominal composition was introduced and applied together with the relevant ternary and multicomponent phase diagrams to some solder/conductor systems.

  1. Electronic and chemical properties of barium and indium clusters

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1992-11-01

    The ground state electronic and chemical properties of divalent barium and trivalent indium are investigated in a self-consistent manner using the spin-polarized local density approximation in the framework of Density Functional Theory. A jellium model is adopted in the spirit of Gunnarsson and Lundqvist exchange and correlation energies and the calculated properties primarily associated with the s-p orbitals in barium and p orbitals in indium provide deepened insight towards the understanding of the mechanisms to the magic numbers in both clusters. (author). 21 refs, 5 figs

  2. Chemical kinetics of flue gas cleaning by electron beam

    International Nuclear Information System (INIS)

    Maetzing, H.

    1989-02-01

    By electron beam treatment of flue gases, NO x and SO 2 are converted to nitric and sulfuric acids simultaneously. Upon ammonia addition, the corresponding salts are collected in solid state and can be sold as fertilizer. Both homogeneous gas phase reactions and physico-chemical aerosol dynamics are involved in product formation. These processes have been analyzed by model calculations. In part 1, the present report summarizes the model results and gives an account of the theoretical understanding of the EBDS process and its performance characteristics. Part 2 of this report gives a complete listing of the reactions used in the AGATE code. (orig.) [de

  3. Theory of the chemical effects of high-energy electrons

    International Nuclear Information System (INIS)

    Magee, J.L.; Chatterjee, A.

    1978-01-01

    The general nature of radiation chemical yields arising from electron irradiations is examined. A relationship between the G value of an arbitrary radiation product and the initial electron energy (greater than 20 keV) in the form of an integro-differential equation is derived. G values for the water decomposition products in acid solution are obtained by numerical solution of the equation and the use of a model. A differential equation equivalent to the integro-differential equation for the case of Rutherford scattering is introduced and an approximate analytical solution is found (eq 10). The latter turns out to be in agreement with the numerical solution of the integro-differential equation obtained with the more accurate Moeller cross section. Experimental data for ferrous sulfate oxidation (Fricke dosimeter) are examined and found to be in agreement with the relationships obtained here. Primary yields of the water decomposition products are also given. 4 figures, 2 tables, 35 references

  4. Dosimetry for electron beam from Microtron accelerator using chemical dosimeters

    International Nuclear Information System (INIS)

    Joseph, Praveen; Nairy, Rajesha; Sanjeev, Ganesh; Narayana, Y.

    2014-01-01

    The Microtron is a simple, compact, low cost electron accelerator with excellent beam quality and it can accelerate electrons to relativistic energies. The variable energy Microtron at Mangalore University is used for R and D programmes in basic and applied areas of physics, chemistry, materials science, biological sciences, medical science and industry. While studying the effects of radiation, it is essential to have complete knowledge of absorbed dose. In the present study the absorbed dose and the uniformity of dose distribution at various points due to 8 MeV electron beam from Microtron accelerator has been calculated using different chemical dosimeters. From the dosimetry studies for Microtron accelerator, it is observed that the absorbed doses measured at various dose ranges from 2 Gy to 25 kGy using FBX dosimeters at very low doses, Fricke at intermediate doses and alanine and glutamine at higher doses, varied linearly with increasing electron counts. From the dosimetry studies it is observed that there is a linear relation between dose and electron numbers over a wide range of absorbed doses. It is evaluated that the electron counts of about 1.15 x 10 14 corresponds to an absorbed dose of 100 Gy. Fricke dosimetry was carried out to measure the uniformity in dose distribution at a distance of 30 cm from the beam exit window of the accelerator to ensure the availability of uniform irradiation field size. It is observed that a field size of about 4 x 4 cm is available at 30 cm distance from the beam exit window over which the dose distribution is uniform. The sample size during radiological studies using Microtron was restricted to less than 4 x 4 cm dimension at 30 cm distance from the beam exit window to ensure uniform dose distribution to the sample

  5. Graphene-Based Chemical Vapor Sensors for Electronic Nose Applications

    Science.gov (United States)

    Nallon, Eric C.

    An electronic nose (e-nose) is a biologically inspired device designed to mimic the operation of the olfactory system. The e-nose utilizes a chemical sensor array consisting of broadly responsive vapor sensors, whose combined response produces a unique pattern for a given compound or mixture. The sensor array is inspired by the biological function of the receptor neurons found in the human olfactory system, which are inherently cross-reactive and respond to many different compounds. The use of an e-nose is an attractive approach to predict unknown odors and is used in many fields for quantitative and qualitative analysis. If properly designed, an e-nose has the potential to adapt to new odors it was not originally designed for through laboratory training and algorithm updates. This would eliminate the lengthy and costly R&D costs associated with materiel and product development. Although e-nose technology has been around for over two decades, much research is still being undertaken in order to find new and more diverse types of sensors. Graphene is a single-layer, 2D material comprised of carbon atoms arranged in a hexagonal lattice, with extraordinary electrical, mechanical, thermal and optical properties due to its 2D, sp2-bonded structure. Graphene has much potential as a chemical sensing material due to its 2D structure, which provides a surface entirely exposed to its surrounding environment. In this configuration, every carbon atom in graphene is a surface atom, providing the greatest possible surface area per unit volume, so that electron transport is highly sensitive to adsorbed molecular species. Graphene has gained much attention since its discovery in 2004, but has not been realized in many commercial electronics. It has the potential to be a revolutionary material for use in chemical sensors due to its excellent conductivity, large surface area, low noise, and versatile surface for functionalization. In this work, graphene is incorporated into a

  6. EDC-2: The Endocrine Society's Second Scientific Statement on Endocrine-Disrupting Chemicals

    Science.gov (United States)

    Chappell, V. A.; Fenton, S. E.; Flaws, J. A.; Nadal, A.; Prins, G. S.; Toppari, J.; Zoeller, R. T.

    2015-01-01

    The Endocrine Society's first Scientific Statement in 2009 provided a wake-up call to the scientific community about how environmental endocrine-disrupting chemicals (EDCs) affect health and disease. Five years later, a substantially larger body of literature has solidified our understanding of plausible mechanisms underlying EDC actions and how exposures in animals and humans—especially during development—may lay the foundations for disease later in life. At this point in history, we have much stronger knowledge about how EDCs alter gene-environment interactions via physiological, cellular, molecular, and epigenetic changes, thereby producing effects in exposed individuals as well as their descendants. Causal links between exposure and manifestation of disease are substantiated by experimental animal models and are consistent with correlative epidemiological data in humans. There are several caveats because differences in how experimental animal work is conducted can lead to difficulties in drawing broad conclusions, and we must continue to be cautious about inferring causality in humans. In this second Scientific Statement, we reviewed the literature on a subset of topics for which the translational evidence is strongest: 1) obesity and diabetes; 2) female reproduction; 3) male reproduction; 4) hormone-sensitive cancers in females; 5) prostate; 6) thyroid; and 7) neurodevelopment and neuroendocrine systems. Our inclusion criteria for studies were those conducted predominantly in the past 5 years deemed to be of high quality based on appropriate negative and positive control groups or populations, adequate sample size and experimental design, and mammalian animal studies with exposure levels in a range that was relevant to humans. We also focused on studies using the developmental origins of health and disease model. No report was excluded based on a positive or negative effect of the EDC exposure. The bulk of the results across the board strengthen the

  7. Machine learning of molecular electronic properties in chemical compound space

    Science.gov (United States)

    Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; Anatole von Lilienfeld, O.

    2013-09-01

    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost.

  8. Machine learning of molecular electronic properties in chemical compound space

    International Nuclear Information System (INIS)

    Montavon, Grégoire; Müller, Klaus-Robert; Rupp, Matthias; Gobre, Vivekanand; Hansen, Katja; Tkatchenko, Alexandre; Vazquez-Mayagoitia, Alvaro; Anatole von Lilienfeld, O

    2013-01-01

    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure–property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost. (paper)

  9. Materials of the yearly scientific assembly of the Polish Chemical Society - Torun'93: chemistry of new materials

    International Nuclear Information System (INIS)

    1993-01-01

    Scientific conference accompanied the assembly of Polish Chemical Society has been held in 1993 in Torun. The conference has been divided into 12 sections and 4 symposia covering the most important research fields in chemistry. The general view on scientific progress has been presented during the plenary session. Then proceedings have performed in specialist sessions on: contemporary methods in organic chemistry chemistry, chemistry and physico-chemistry of polymers, coordination chemistry state-of-the-art prospects, absorption and absorbents, new chemical technologies of organic compounds, new chemical technologies of inorganic compounds, environment protection, new methods in analytical chemistry, photochemistry and chemical kinetics, crystallochemistry, history of chemistry and didactics, new substances in health protection, membranes and membrane techniques, electroactive organic compounds, zeolites - material properties

  10. American Chemical Society, 1991 Joint Central-Great Lakes Regional Meeting

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    The proceedings contain papers on the following topics: agricultural and food chemistry; analytical chemistry; biological chemistry; chemical education; colloid chemistry; computers in chemistry; inorganic chemistry; medicinal chemistry; organic chemistry; petroleum and fuel chemistry; physical chemistry; polymer chemistry; professional relations; small chemical business; and OSHA laboratory standards workshop. Papers within the scope of the Energy Data Base have been processed separately

  11. Chemical dosimetry of linac electron pulse with nitrous oxide

    International Nuclear Information System (INIS)

    Nanba, Hideki; Shinsaka, Kyoji; Hatano, Yoshihiko; Yagi, Masuo; Shiokawa, Takanobu.

    1975-01-01

    Absorption dose, dose rate and the reproducibility of intensity in each pulse of the electron beam pulses from a Linac (42 MeV, 3μsec) have been determined by applying nitrous oxide chemical dosimetry, in order to obtain the fundamental data required for radiation chemistry researches with the Linac. Nitrous oxide is used as a chemical dosimeter because it is known that it decomposed through radiation ensures easy detection and the determination of quantity of the decomposed product, nitrogen, which is stable, and presents linear relationship between absorption dose and produced quantity over the wide dose-rate range. Irradiation cells used for the experiment were cylindrical ones made of hard molybdenum glass. Irradiated samples were fractionated with liquid nitrogen, and separated and determined with a gas chromatograph. Details on the experimental results and their examination are described at the end. They include absorption dose of 1x10 16 eV/g per pulse, dose rate of 3x10 21 eV/g, sec and intensity reproducibility of +- 20%. (Wakatsuki, Y.)

  12. Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy.

    Science.gov (United States)

    Skowron, Stephen T; Chamberlain, Thomas W; Biskupek, Johannes; Kaiser, Ute; Besley, Elena; Khlobystov, Andrei N

    2017-08-15

    The main objective of this Account is to assess the challenges of transmission electron microscopy (TEM) of molecules, based on over 15 years of our work in this field, and to outline the opportunities in studying chemical reactions under the electron beam (e-beam). During TEM imaging of an individual molecule adsorbed on an atomically thin substrate, such as graphene or a carbon nanotube, the e-beam transfers kinetic energy to atoms of the molecule, displacing them from equilibrium positions. Impact of the e-beam triggers bond dissociation and various chemical reactions which can be imaged concurrently with their activation by the e-beam and can be presented as stop-frame movies. This experimental approach, which we term ChemTEM, harnesses energy transferred from the e-beam to the molecule via direct interactions with the atomic nuclei, enabling accurate predictions of bond dissociation events and control of the type and rate of chemical reactions. Elemental composition and structure of the reactant molecules as well as the operating conditions of TEM (particularly the energy of the e-beam) determine the product formed in ChemTEM processes, while the e-beam dose rate controls the reaction rate. Because the e-beam of TEM acts simultaneously as a source of energy for the reaction and as an imaging tool monitoring the same reaction, ChemTEM reveals atomic-level chemical information, such as pathways of reactions imaged for individual molecules, step-by-step and in real time; structures of illusive reaction intermediates; and direct comparison of catalytic activity of different transition metals filmed with atomic resolution. Chemical transformations in ChemTEM often lead to previously unforeseen products, demonstrating the potential of this method to become not only an analytical tool for studying reactions, but also a powerful instrument for discovery of materials that can be synthesized on preparative scale.

  13. Electronic structure and chemical bond in technetium dimer

    International Nuclear Information System (INIS)

    Klyagina, A.P.; Fursova, V.D.; Levin, A.A.; Gutsev, G.L.

    1987-01-01

    DV-X α method is used to study electron structure and peculiarities of chemical bond in Tc 2 and Tc 2 2+ dimers. Electron state characteristics are calculated in the basis of numerical Hartree-Fock functions for d 6 s 1 - and d 5 s 2 -configurations of Tc atom and for Tc 2 2+ ion d 5 s 1 -configuration. Disposition order for valence MO in Tc and Tc 2 2+ calculated for the given configurations is presented. It is shown that quinary bond with π u 4 dσ g 2 σ g 4 sσ g 2 δ u 2 configuration corresponds to the ground state of Tc 2 molecule. In Tc 2 some weakening of binding for π- and δ-orbitals and strengthening of total σ-binding in comparison with Mo 2 takes place. In Tc + and Tc 2+ MO composition is slightly changed, but a shift of 2σ-MO relatively MO consisting of d-AO is occured

  14. Chemical Modification of Semiconductor Surfaces for Molecular Electronics.

    Science.gov (United States)

    Vilan, Ayelet; Cahen, David

    2017-03-08

    Inserting molecular monolayers within metal/semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as it can help improve the efficiency of a variety of electronic devices such as solar cells, LEDs, sensors, and possible future bioelectronic ones. The review covers the main aspects of using chemistry to control the various aspects of interface electrostatics, such as passivation of interface states and alignment of energy levels by intrinsic molecular polarization, as well as charge rearrangement with the adjacent metal and semiconducting contacts. One of the greatest merits of molecular monolayers is their capability to form excellent thin dielectrics, yielding rich and unique current-voltage characteristics for transport across metal/molecular monolayer/semiconductor interfaces. We explain the interplay between the monolayer as tunneling barrier on the one hand, and the electrostatic barrier within the semiconductor, due to its space-charge region, on the other hand, as well as how different monolayer chemistries control each of these barriers. Practical tools to experimentally identify these two barriers and distinguish between them are given, followed by a short look to the future. This review is accompanied by another one, concerning the formation of large-area molecular junctions and charge transport that is dominated solely by molecules.

  15. Electronic spectra from TDDFT and machine learning in chemical space

    International Nuclear Information System (INIS)

    Ramakrishnan, Raghunathan; Hartmann, Mia; Tapavicza, Enrico; Lilienfeld, O. Anatole von

    2015-01-01

    Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities

  16. Electronic spectra from TDDFT and machine learning in chemical space

    Energy Technology Data Exchange (ETDEWEB)

    Ramakrishnan, Raghunathan [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Hartmann, Mia; Tapavicza, Enrico, E-mail: Enrico.Tapavicza@csulb.edu [Department of Chemistry and Biochemistry, California State University, 1250 Bellflower Boulevard, Long Beach, California 90840 (United States); Lilienfeld, O. Anatole von, E-mail: anatole.vonlilienfeld@unibas.ch [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439 (United States)

    2015-08-28

    Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.

  17. Has the civil society a real place in the governance of the nuclear and chemical activities?

    International Nuclear Information System (INIS)

    2005-01-01

    This colloquium, organized in three sessions discusses the following topics: the historical aspects of the transparency in the nuclear domain, the AZF accident, the nuclear wastes specific case, the access of the society to the knowledge, the democratic participation to the management of the risk activities and the conditions of this sustainable participation, the international situation and the public trust. (A.L.B.)

  18. Bulletin of the Chemical Society of Ethiopia - Vol 24, No 1 (2010)

    African Journals Online (AJOL)

    Spectrophotometric study of the charge transfer complexation of some amino acid derivative drugs as electron donors with 7,7,8,8- ... A spectrofluorimetric sensor based on grape skin tissue for determination of iron(III) · EMAIL FREE FULL ...

  19. Electronic structure imperfections and chemical bonding at graphene interfaces

    Science.gov (United States)

    Schultz, Brian Joseph

    The manifestation of novel phenomena upon scaling to finite size has inspired a paradigm shift in materials science that takes advantage of the distinctive electrical and physical properties of nanomaterials. Remarkably, the simple honeycomb arrangement of carbon atoms in a single atomic layer has become renowned for exhibiting never-before-seen electronic and physical phenomena. This archetypal 2-dimensional nanomaterial is known as graphene, a single layer of graphite. Early reports in the 1950's eluded to graphene-like nanostructures that were evidenced from exfoliation of oxidized graphite followed by chemical reduction, absorbed carbon on transition metals, and thermal decomposition of SiC. Furthermore, the earliest tight binding approximation calculations in the 1950's held clues that a single-layer of graphite would behave drastically different than bulk graphite. Not until 2004, when Giem and Novoselov first synthesized graphene by mechanical exfoliation from highly-oriented pyrolytic graphite did the field of graphene-based research bloom within the scientific community. Since 2004, the availability and relatively straight forward synthesis of single-layer graphene (SLG) enabled the observation of remarkable phenomena including: massless Dirac fermions, extremely high mobilities of its charge carriers, room temperature half-integer quantum Hall effect, the Rashba effect, and the potential for ballistic conduction over macroscopic distances. These enticing electronic properties produce the drive to study graphene for use in truly nanoscale electrical interconnects, integrated circuits, transparent conducting electrodes, ultra-high frequency transistors, and spintronic devices, just to name a few. Yet, for almost all real world applications graphene will need to be interfaced with other materials, metals, dielectrics, organics, or any combination thereof that in turn are constituted from various inorganic and organic components. Interfacing graphene, a

  20. Graphene Electronic Device Based Biosensors and Chemical Sensors

    Science.gov (United States)

    Jiang, Shan

    Two-dimensional layered materials, such as graphene and MoS2, are emerging as an exciting material system for a new generation of atomically thin electronic devices. With their ultrahigh surface to volume ratio and excellent electrical properties, 2D-layered materials hold the promise for the construction of a generation of chemical and biological sensors with unprecedented sensitivity. In my PhD thesis, I mainly focus on graphene based electronic biosensors and chemical sensors. In the first part of my thesis, I demonstrated the fabrication of graphene nanomesh (GNM), which is a graphene thin film with a periodic array of holes punctuated in it. The periodic holes introduce long periphery active edges that provide a high density of functional groups (e.g. carboxylic groups) to allow for covalent grafting of specific receptor molecules for chemical and biosensor applications. After covalently functionalizing the GNM with glucose oxidase, I managed to make a novel electronic sensor which can detect glucose as well as pH change. In the following part of my thesis I demonstrate the fabrication of graphene-hemin conjugate for nitric oxide detection. The non-covalent functionalization through pi-pi stacking interaction allows reliable immobilization of hemin molecules on graphene without damaging the graphene lattice to ensure the highly sensitive and specific detection of nitric oxide. The graphene-hemin nitric oxide sensor is capable of real-time monitoring of nitric oxide concentrations, which is of central importance for probing the diverse roles of nitric oxide in neurotransmission, cardiovascular systems, and immune responses. Our studies demonstrate that the graphene-hemin sensors can respond rapidly to nitric oxide in physiological environments with sub-nanomolar sensitivity. Furthermore, in vitro studies show that the graphene-hemin sensors can be used for the detection of nitric oxide released from macrophage cells and endothelial cells, demonstrating their

  1. 49. Meeting of the Chemical Societies: Proceedings of the contributions. Vol. 2

    International Nuclear Information System (INIS)

    Uher, M.; Benes, P.; Carsky, J.; Chodak, I.; Kuruc, J.; Romancik, V.; Stasko, A. Slovak Technical Univ., Bratislava

    1995-09-01

    The publication has been set up as a abstracts of the meeting dealing with chemical problems. The book (Vol. 2) consists of the sections: (C) Physical chemistry; (D) History of the chemistry; (E) Food chemistry and technology; (D) Environmental chemistry; (E) Nuclear chemistry and radioecology; (H) Synthetic polymers

  2. The Department of Energy/American Chemical Society Summer School in Nuclear and Radiochemistry at San Jose State University

    International Nuclear Information System (INIS)

    Kinard, W.F.; Silber, H.B.

    2005-01-01

    A Summer School in Nuclear Chemistry sponsored by the U. S. Department of Energy and the American Chemical Society has been held at San Jose State University for the past 20 years. The intent of the program is to introduce outstanding college students to the field of nuclear and radiochemistry with the goal that some of these students will consider careers on nuclear science. The program features radiochemistry experiments along with radiation safety training, guest lectures by well known nuclear scientists and field trips to nuclear chemistry facilities in the San Francisco area. (author)

  3. Symposium on the Physical Chemistry of Solar Energy Conversion, Indianapolis American Chemical Society Meetings, Fall 2013

    Energy Technology Data Exchange (ETDEWEB)

    Lian, Tianquan [PI, Emory Univ.

    2013-09-20

    The Symposium on the Physical Chemistry of Solar Energy Conversion at the Fall ACS Meeting in Indianapolis, IN (Sept. 8-12) featured the following sessions (approx. 6 speakers per session): (1) Quantum Dots and Nanorods for Solar Energy Conversion (2 half-day sessions); (2) Artificial Photosynthesis: Water Oxidation; (3) Artificial Photosynthesis: Solar Fuels (2 half-day sessions); (4) Organic Solar Cells; (5) Novel Concepts for Solar Energy Conversion (2 half-day sessions); (6) Emerging Techniques for Solar Energy Conversion; (7) Interfacial Electron Transfer

  4. Society of Behavioral Medicine's (SBM) position on emerging policy issues regarding electronic nicotine delivery systems (ENDS): A need for regulation.

    Science.gov (United States)

    Rojewski, Alana M; Coleman, Nortorious; Toll, Benjamin A

    2016-09-01

    Electronic nicotine delivery systems (ENDS), commonly known as electronic cigarettes (or e-cigarettes), are widely available in the USA, yet almost entirely unregulated on a national level. Researchers are currently gathering data to understand the individual and public health effects of ENDS, as well as the role that ENDS may play in tobacco treatment. Given these uncertainties, regulatory efforts should be aimed at understanding and minimizing any potential harms of ENDS. The Society of Behavioral Medicine (SBM) supports stronger regulation of ENDS, incorporation of ENDS into clean air policies, and special consideration of safety standards to protect vulnerable populations. SBM also supports research on ENDS to guide policy decisions.

  5. Abstracts of the 9. Colloquium of the Brazilian Society of Electron Microscopy

    International Nuclear Information System (INIS)

    1983-01-01

    A set of abstracts is presented, reporting the use of electron microscopy for the study of: crystal structures and defects; corrosion on several metal alloys; ultrastructural changes in biological materials. (C.L.B.) [pt

  6. CAS (CHEMICAL ABSTRACTS SOCIETY) PARAMETER CODES and Other Data from MULTIPLE SHIPS From Caribbean Sea and Others from 19790205 to 19890503 (NCEI Accession 9100017)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The accession contains Chemical Abstracts Society (CAS) parameter codes and Other Data from MULTIPLE SHIPS From Caribbean Sea and Gulf of Mexico from February 5,...

  7. CAS (CHEMICAL ABSTRACTS SOCIETY) PARAMETER CODES and Other Data from FIXED STATIONS and Other Platforms from 19890801 to 19891130 (NODC Accession 9700156)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Tissue, sediment, and Chemical Abstracts Society (CAS) parameter codes were collected from Columbia River Basin and other locations from 01 August 1989 to 30...

  8. Electronic structure and chemical properties of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Pershina, V [Gesellschaft fuer Schwerionenforschung (GSI), Helmholtzzentrum fuer Schwerionenforschung Gmbh (Germany)

    2009-12-31

    Relativistic electronic structure calculations of superheavy elements (Z>=104) are analyzed. Preference is given to those related to experimental research. The role of relativistic effects is discussed.

  9. Radiation methods for purification of water, wastewater and flue gases at international chemical congress of Pacific basic societies

    International Nuclear Information System (INIS)

    Pikaev, A.K.

    1996-01-01

    Content of report, presented at the symposium Ecological applications of ionizing radiation (water, waste water and technological waste products), which took place within the frames of the International Chemical Congress of the Pacific Ocean Region counters (the PacifiChem'95, December 17-22, 1995, Honolulu, Hawaii, USA) is briefly presented. The problems on electron-radiation purification of natural water, domestic and technological waste waters, flue gases and contaminated soils, radiation treatment of the waste water sediments, ionizing radiation sources, applied in this area of technology and economics of radiation purification methods were discussed

  10. Commissions as information organizations: Meeting the information needs of an electronic society

    Energy Technology Data Exchange (ETDEWEB)

    Sevel, F.

    1997-11-01

    This paper describes how commission-sponsored web sites can effectively meet electronic information needs. Demographics of internet users are presented and analyzed. Online activities and user access data are also described. The implications of the characteristics of internet users for commission-sponsored web sites are discussed, and guidelines for determining marketing objectives are presented.

  11. Electron-beam generated porous dextran gels: experimental and quantum chemical studies.

    Science.gov (United States)

    Naumov, Sergej; Knolle, Wolfgang; Becher, Jana; Schnabelrauch, Matthias; Reichelt, Senta

    2014-06-01

    The aim of this work was to investigate the reaction mechanism of electron-beam generated macroporous dextran cryogels by quantum chemical calculation and electron paramagnetic resonance measurements. Electron-beam radiation was used to initiate the cross-linking reaction of methacrylated dextran in semifrozen aqueous solutions. The pore morphology of the resulting cryogels was visualized by scanning electron microscopy. Quantum chemical calculations and electron paramagnetic resonance studies provided information on the most probable reaction pathway and the chain growth radicals. The most probable reaction pathway was a ring opening reaction and the addition of a C-atom to the double-bond of the methacrylated dextran molecule. First detailed quantum chemical calculation on the reaction mechanism of electron-beam initiated cross-linking reaction of methacrylated dextran are presented.

  12. Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

    KAUST Repository

    Pandey, Laxman

    2012-08-28

    We systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical properties. We consider the combination of two distinct donors, where a central five-membered ring is fused on both sides by either a thiophene or a benzene ring, with 12 different acceptors linked to the donor either directly or through thienyl linkages. The interplay between the electron richness/deficiency of the subunits as well as the evolution of the frontier electronic levels of the isolated donors/acceptors plays a significant role in determining the electronic and optical properties of the copolymers. © 2012 American Chemical Society.

  13. Towards electron transport measurements in chemically modified graphene: effect of a solvent

    Energy Technology Data Exchange (ETDEWEB)

    Jacobsen, Arnhild; Ensslin, Klaus [Solid State Physics Laboratory, ETH Zurich (Switzerland); Koehler, Fabian M; Stark, Wendelin J, E-mail: arnhildj@phys.ethz.ch, E-mail: fabian.koehler@chem.ethz.ch [Institute for Chemical and Bioengineering, ETH Zurich (Switzerland)

    2010-12-15

    The chemical functionalization of graphene modifies the local electron density of carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on electron transport. The latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that the solvents used in the chemical reaction process change the transport properties. In more detail, the investigated combination of isopropanol and heating treatment reduces the doping concentration and significantly increases the mobility of graphene. Furthermore, isopropanol treatment alone increases the concentration of dopants and introduces an asymmetry between electron and hole transport, which might be difficult to distinguish from the effect of functionalization. The results shown in this work demand a closer look at the influence of solvents used for chemical modification in order to understand their influence.

  14. Towards electron transport measurements in chemically modified graphene: effect of a solvent

    International Nuclear Information System (INIS)

    Jacobsen, Arnhild; Ensslin, Klaus; Koehler, Fabian M; Stark, Wendelin J

    2010-01-01

    The chemical functionalization of graphene modifies the local electron density of carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on electron transport. The latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that the solvents used in the chemical reaction process change the transport properties. In more detail, the investigated combination of isopropanol and heating treatment reduces the doping concentration and significantly increases the mobility of graphene. Furthermore, isopropanol treatment alone increases the concentration of dopants and introduces an asymmetry between electron and hole transport, which might be difficult to distinguish from the effect of functionalization. The results shown in this work demand a closer look at the influence of solvents used for chemical modification in order to understand their influence.

  15. Electronic and chemical properties of graphene-based structures:

    DEFF Research Database (Denmark)

    Vanin, Marco

    In the present thesis several aspects of graphene-based structures have been investigated using density functional theory calculations to solve the electronic structure problem. A review of the implementation of a localized basis-set within the projector augmented wave method - the way of describ...... are attractive candidates although issues regarding the poisoning of the active site remain to be addressed....

  16. American College of Radiology-American Brachytherapy Society practice parameter for electronically generated low-energy radiation sources.

    Science.gov (United States)

    Devlin, Phillip M; Gaspar, Laurie E; Buzurovic, Ivan; Demanes, D Jeffrey; Kasper, Michael E; Nag, Subir; Ouhib, Zoubir; Petit, Joshua H; Rosenthal, Seth A; Small, William; Wallner, Paul E; Hartford, Alan C

    This collaborative practice parameter technical standard has been created between the American College of Radiology and American Brachytherapy Society to guide the usage of electronically generated low energy radiation sources (ELSs). It refers to the use of electronic X-ray sources with peak voltages up to 120 kVp to deliver therapeutic radiation therapy. The parameter provides a guideline for utilizing ELS, including patient selection and consent, treatment planning, and delivery processes. The parameter reviews the published clinical data with regard to ELS results in skin, breast, and other cancers. This technical standard recommends appropriate qualifications of the involved personnel. The parameter reviews the technical issues relating to equipment specifications as well as patient and personnel safety. Regarding suggestions for educational programs with regard to this parameter,it is suggested that the training level for clinicians be equivalent to that for other radiation therapies. It also suggests that ELS must be done using the same standards of quality and safety as those in place for other forms of radiation therapy. Copyright © 2017 American Brachytherapy Society and American College of Radiology. Published by Elsevier Inc. All rights reserved.

  17. Electronic structure and chemical bond of high Tc superconductors

    International Nuclear Information System (INIS)

    Gupta, R.P.

    1988-01-01

    Results of the band structure calculations for the compound Bi 2 Sr 2 CaCu 2 O 8 are discussed and compared to those obtained for YBa 2 Cu 3 O 7 . An analysis of the contribution of the densities of states at the different atomic sites shows that the states at the Fermi energy. E F , have a strong bidimensional character due to the CuO 2 planes. Moreover, for the bismuth compound, the contribution of the Bi-O planes at E F is substantial. The elements Y and Ba in YBa 2 Cu 3 O 7 , Ca and Sr in Bi 2 Sr 2 CaCu 2 O 8 act essentially as electron donors, the corresponding densities of states at E F are very small. An analysis of the electronic charge at the different atomic sites is presented. The respective roles of the CuO 2 planes. Cu-O chains and Bi-O planes on the electronic properties at the Fermi level are discussed [fr

  18. The Electronic Flux in Chemical Reactions. Insights on the Mechanism of the Maillard Reaction

    Science.gov (United States)

    Flores, Patricio; Gutiérrez-Oliva, Soledad; Herrera, Bárbara; Silva, Eduardo; Toro-Labbé, Alejandro

    2007-11-01

    The electronic transfer that occurs during a chemical process is analysed in term of a new concept, the electronic flux, that allows characterizing the regions along the reaction coordinate where electron transfer is actually taking place. The electron flux is quantified through the variation of the electronic chemical potential with respect to the reaction coordinate and is used, together with the reaction force, to shed light on reaction mechanism of the Schiff base formation in the Maillard reaction. By partitioning the reaction coordinate in regions in which different process might be taking place, electronic reordering associated to polarization and transfer has been identified and found to be localized at specific transition state regions where most bond forming and breaking occur.

  19. Electronic dissipation processes during chemical reactions on surfaces

    CERN Document Server

    Stella, Kevin

    2012-01-01

    Hauptbeschreibung Every day in our life is larded with a huge number of chemical reactions on surfaces. Some reactions occur immediately, for others an activation energy has to be supplied. Thus it happens that though a reaction should thermodynamically run off, it is kinetically hindered. Meaning the partners react only to the thermodynamically more stable product state within a mentionable time if the activation energy of the reaction is supplied. With the help of catalysts the activation energy of a reaction can be lowered. Such catalytic processes on surfaces are widely used in industry. A

  20. The Impact of Electronic Commerce on the Development of Nowadays Society: an Economic and a Managerial Perspective – A Case Study on Romania’s Experience

    OpenAIRE

    Cristina Raluca Popescu; Veronica Adriana Popescu; Gheorghe N. Popescu

    2015-01-01

    The paper entitled “The Impact of Electronic Commerce on the Development of Nowadays Society: an Economic and a Managerial Perspective – A Case Study on Romania’s Experience” presents the electronic commerce with its definitions, historical evolution and importance, it’s the main forms, the advantages and disadvantages of e-commerce, the electronic commerce versus traditional commerce as well as the electronic commerce in Romania. In this research we have emphasised the role and the importanc...

  1. Analysis of abused drugs by selected ion monitoring: quantitative comparison of electron impact and chemical ionization

    International Nuclear Information System (INIS)

    Foltz, R.L.; Knowlton, D.A.; Lin, D.C.K.; Fentiman, A.F. Jr.

    1975-01-01

    A comparison was made of the relative sensitivities of electron impact and chemical ionization when used for selected ion monitoring analysis of commonly abused drugs. For most of the drugs examined chemical ionization using ammonia as the reactant gas gave the largest single m/e ion current response per unit weight of sample. However, if maximum sensitivity is desired it is important to evaluate electron impact and chemical ionization with respect to both maximum response and degree of interference from background and endogenous materials

  2. The exposure of fetuses and children to endocrine disrupting chemicals: a European Society for Paediatric Endocrinology (ESPE) and Pediatric Endocrine Society (PES) call to action statement

    DEFF Research Database (Denmark)

    Skakkebæk, Niels E; Toppari, Jorma; Söder, Olle

    2011-01-01

    During recent years, evidence has accumulated that both wildlife species and humans are exposed to ubiquitous endocrine-disrupting chemicals. Some are persistent in our bodies; others are nonpersistent but are produced in large quantities. Hitherto, the bulk of research in this area has been carr...

  3. Chemical models of chains electron transfer in hydroxylating ferment systems

    International Nuclear Information System (INIS)

    Akhrem, A.A.; Kiselev, P.A.; Metelitsa, D.I.

    1977-01-01

    The rate constants are measured of consumption of nicotineamidedinucleotide (NAD-N) during its oxidation by molecular oxygen with the participation of Ti 4+ , Sn 4+ , Cu 2+ , Fe 3+ , VO 2+ , and Ce 4+ ions in mixtures of acetonitrile with water and of dioxane with water taken in a volume ratio of 1:1 (46 deg C). The kinetics of oxidation of NAD-N with the participation of Ti 4+ at 37 deg C in a water-acetonitrile medium is studied in detail. The hydroxylating capacity of the system NAD-N - Ti 4+ - O 2 with respect to naphthalene is proved. The reaction mechanism and its relationship with the microsomal chains of electron transport are discussed

  4. A Personal Desktop Liquid-Metal Printer as a Pervasive Electronics Manufacturing Tool for Society in the Near Future

    Directory of Open Access Journals (Sweden)

    Jun Yang

    2015-12-01

    Full Text Available It has long been a dream in the electronics industry to be able to write out electronics directly, as simply as printing a picture onto paper with an office printer. The first-ever prototype of a liquid-metal printer has been invented and demonstrated by our lab, bringing this goal a key step closer. As part of a continuous endeavor, this work is dedicated to significantly extending such technology to the consumer level by making a very practical desktop liquid-metal printer for society in the near future. Through the industrial design and technical optimization of a series of key technical issues such as working reliability, printing resolution, automatic control, human-machine interface design, software, hardware, and integration between software and hardware, a high-quality personal desktop liquid-metal printer that is ready for mass production in industry was fabricated. Its basic features and important technical mechanisms are explained in this paper, along with demonstrations of several possible consumer end-uses for making functional devices such as light-emitting diode (LED displays. This liquid-metal printer is an automatic, easy-to-use, and low-cost personal electronics manufacturing tool with many possible applications. This paper discusses important roles that the new machine may play for a group of emerging needs. The prospective future of this cutting-edge technology is outlined, along with a comparative interpretation of several historical printing methods. This desktop liquid-metal printer is expected to become a basic electronics manufacturing tool for a wide variety of emerging practices in the academic realm, in industry, and in education as well as for individual end-users in the near future.

  5. Time-resolved imaging of purely valence-electron dynamics during a chemical reaction

    DEFF Research Database (Denmark)

    Hockett, Paul; Bisgaard, Christer Z.; Clarkin, Owen J.

    2011-01-01

    Chemical reactions are manifestations of the dynamics of molecular valence electrons and their couplings to atomic motions. Emerging methods in attosecond science can probe purely electronic dynamics in atomic and molecular systems(1-6). By contrast, time-resolved structural-dynamics methods...... such as electron(7-10) or X-ray diffraction(11) and X-ray absorption(12) yield complementary information about the atomic motions. Time-resolved methods that are directly sensitive to both valence-electron dynamics and atomic motions include photoelectron spectroscopy(13-15) and high-harmonic generation(16......,17): in both cases, this sensitivity derives from the ionization-matrix element(18,19). Here we demonstrate a time-resolved molecular-frame photoelectron-angular-distribution (TRMFPAD) method for imaging the purely valence-electron dynamics during a chemical reaction. Specifically, the TRMFPADs measured during...

  6. Kelvin probe microscopy and electronic transport measurements in reduced graphene oxide chemical sensors.

    Science.gov (United States)

    Kehayias, Christopher E; MacNaughton, Samuel; Sonkusale, Sameer; Staii, Cristian

    2013-06-21

    Reduced graphene oxide (RGO) is an electronically hybrid material that displays remarkable chemical sensing properties. Here, we present a quantitative analysis of the chemical gating effects in RGO-based chemical sensors. The gas sensing devices are patterned in a field-effect transistor geometry, by dielectrophoretic assembly of RGO platelets between gold electrodes deposited on SiO2/Si substrates. We show that these sensors display highly selective and reversible responses to the measured analytes, as well as fast response and recovery times (tens of seconds). We use combined electronic transport/Kelvin probe microscopy measurements to quantify the amount of charge transferred to RGO due to chemical doping when the device is exposed to electron-acceptor (acetone) and electron-donor (ammonia) analytes. We demonstrate that this method allows us to obtain high-resolution maps of the surface potential and local charge distribution both before and after chemical doping, to identify local gate-susceptible areas on the RGO surface, and to directly extract the contact resistance between the RGO and the metallic electrodes. The method presented is general, suggesting that these results have important implications for building graphene and other nanomaterial-based chemical sensors.

  7. Kelvin probe microscopy and electronic transport measurements in reduced graphene oxide chemical sensors

    Science.gov (United States)

    Kehayias, Christopher E.; MacNaughton, Samuel; Sonkusale, Sameer; Staii, Cristian

    2013-06-01

    Reduced graphene oxide (RGO) is an electronically hybrid material that displays remarkable chemical sensing properties. Here, we present a quantitative analysis of the chemical gating effects in RGO-based chemical sensors. The gas sensing devices are patterned in a field-effect transistor geometry, by dielectrophoretic assembly of RGO platelets between gold electrodes deposited on SiO2/Si substrates. We show that these sensors display highly selective and reversible responses to the measured analytes, as well as fast response and recovery times (tens of seconds). We use combined electronic transport/Kelvin probe microscopy measurements to quantify the amount of charge transferred to RGO due to chemical doping when the device is exposed to electron-acceptor (acetone) and electron-donor (ammonia) analytes. We demonstrate that this method allows us to obtain high-resolution maps of the surface potential and local charge distribution both before and after chemical doping, to identify local gate-susceptible areas on the RGO surface, and to directly extract the contact resistance between the RGO and the metallic electrodes. The method presented is general, suggesting that these results have important implications for building graphene and other nanomaterial-based chemical sensors.

  8. Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response

    International Nuclear Information System (INIS)

    Yonehara, Takehiro; Takatsuka, Kazuo

    2009-01-01

    We report a theoretical study of non-adiabatic electrons-nuclei coupled dynamics of diborane H 2 BH 2 BH 2 under several types of short pulse lasers. This molecule is known to have particularly interesting geometrical and electronic structures, which originate from the electron-deficient chemical bondings. We revisit the chemical bonding of diborane from the view point of electron wavepacket dynamics coupled with nuclear motions, and attempt to probe the characteristics of it by examining its response to intense laser fields. We study in the following three aspects, (i) bond formation of diborane by collision between two monoboranes, (ii) attosecond electron wavepacket dynamics in the ground state and first excited state by circularly polarized laser pulse, and (iii) induced fragmentation back to monoborane molecules by linearly polarized laser. The wave lengths of two types of laser field employed are 200 nm (in UV range) and 800 nm (in IR range), and we track the dynamics from hundreds of attoseconds up to few tens of femtoseconds. To this end, we apply the ab initio semiclassical Ehrenfest theory, into which the classical vector potential of a laser field is introduced. Basic features of the non-adiabatic response of electrons to the laser fields is elucidated in this scheme. To analyze the electronic wavepackets thus obtained, we figure out bond order density that is a spatial distribution of the bond order and bond order flux density arising only from the bonding regions, and so on. Main findings in this work are: (i) dimerization of monoboranes to diborane is so efficient that even intense laser is hard to prevent it; (ii) collective motions of electron flux emerge in the central BHHB bonding area in response to the circularly polarized laser fields; (iii) laser polarization with the direction of central two BH bonding vector is efficient for the cleavage of BH 3 -BH 3 ; and (iv) nuclear derivative coupling plays a critical role in the field induced

  9. Electronic Communication in Plastic Surgery: Guiding Principles from the American Society of Plastic Surgeons Health Policy Committee.

    Science.gov (United States)

    Eberlin, Kyle R; Perdikis, Galen; Damitz, Lynn; Krochmal, Dan J; Kalliainen, Loree K; Bonawitz, Steven C

    2018-02-01

    With the advancement of technology, electronic communication has become an important mode of communication within plastic and reconstructive surgery. This can take the form of e-mail, text messaging, video conferencing, and social media, among others. There are currently no defined American Society of Plastic Surgeons guidelines for appropriate professional use of these technologies. A search was performed on PubMed and the Cochrane database; terms included "telemedicine," "text messaging," "HIPAA," "metadata," "video conferencing," "photo sharing," "social media," "Facebook," "Twitter," and "Instagram." Initial screening of all identified articles was performed; the level of evidence, limitations, and recommendations were evaluated and articles were reviewed. A total of 654 articles were identified in the level I screening process; after more comprehensive review, 41 articles fit inclusion criteria: social networking, 12; telemedicine, 11; text messaging, 10; metadata, four; video conferencing, three; and Health Insurance Portability and Accountability Act, one. General themes were identified from these articles and guidelines proposed. Electronic communication can provide an efficient method of information exchange for professional purposes within plastic surgery but should be used thoughtfully and with all professional, legal, and ethical considerations.

  10. ERA—European Radiochemists Association: Report on the activities of the Working Party for Nuclear and Radiochemistry of the Federation of European Chemical Societies

    Science.gov (United States)

    Kolar, Z. I.; Ware, A. R.

    2003-01-01

    The European Radiochemists Association started almost simultaneously with the appearance of the first issue of the Radiochemistry in Europe newsletter in August 1995. The objective of the European Radiochemists Association (ERA) is to extend and improve communication between radiochemists in Europe through a newsletter. Liaison persons within each country or group exchange details of their activities, set up a diary of relevant international events and exchange details of specialist equipment, facilities and technology. In the year 2000 the Federation of European Chemical Societies decided to form a working party on nuclear and radiochemistry. It is a formalisation of the European Radiochemists Association. Each chemical society is allowed to nominate a member to the Working Party on Nuclear and Radiochemistry. Currently we have 12 nominated members plus two invited and one observer. In addition to the ERA aims and objectives it proposes to put together a syllabus of radiochemistry for undergraduate and post-graduate students—this aspect has been a part of our support of the International Atomic Energy Agency initiative. Also the aim of the working party is to support other working parties and divisions, to press the Federation of the European Chemical Societies for financial structure. To this end an Expression of Interest has been tabled with the Framework 6 Programme for networking within radiochemistry in Europe. The WP will liaise with the International Isotope Society and the International Society on Radiopharmaceutical Chemistry and Biology to seek to communicate and to consider ways of working together.

  11. Guidelines for the diagnosis, prevention and management of implantable cardiac electronic device infection. Report of a joint Working Party project on behalf of the British Society for Antimicrobial Chemotherapy (BSAC, host organization), British Heart Rhythm Society (BHRS), British Cardiovascular Society (BCS), British Heart Valve Society (BHVS) and British Society for Echocardiography (BSE).

    Science.gov (United States)

    Sandoe, Jonathan A T; Barlow, Gavin; Chambers, John B; Gammage, Michael; Guleri, Achyut; Howard, Philip; Olson, Ewan; Perry, John D; Prendergast, Bernard D; Spry, Michael J; Steeds, Richard P; Tayebjee, Muzahir H; Watkin, Richard

    2015-02-01

    Infections related to implantable cardiac electronic devices (ICEDs), including pacemakers, implantable cardiac defibrillators and cardiac resynchronization therapy devices, are increasing in incidence in the USA and are likely to increase in the UK, because more devices are being implanted. These devices have both intravascular and extravascular components and infection can involve the generator, device leads and native cardiac structures or various combinations. ICED infections can be life-threatening, particularly when associated with endocardial infection, and all-cause mortality of up to 35% has been reported. Like infective endocarditis, ICED infections can be difficult to diagnose and manage. This guideline aims to (i) improve the quality of care provided to patients with ICEDs, (ii) provide an educational resource for all relevant healthcare professionals, (iii) encourage a multidisciplinary approach to ICED infection management, (iv) promote a standardized approach to the diagnosis, management, surveillance and prevention of ICED infection through pragmatic evidence-rated recommendations, and (v) advise on future research projects/audit. The guideline is intended to assist in the clinical care of patients with suspected or confirmed ICED infection in the UK, to inform local infection prevention and treatment policies and guidelines and to be used in the development of educational and training material by the relevant professional societies. The questions covered by the guideline are presented at the beginning of each section. © The Author 2014. Published by Oxford University Press on behalf of the British Society for Antimicrobial Chemotherapy. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  12. A química na região nordeste: o papel da SBQ Chemistry in northeast Brazil: the role of the Brazilian Chemical Society

    Directory of Open Access Journals (Sweden)

    Mozart Neves Ramos

    1997-12-01

    Full Text Available In the opportunity of the 20th year of foundation of the Brazilian Chemical Society, the role of this organization in behalf of the development of Science, in particular of Chemistry, is analysed by the way it is observed by someone that has been working in the Northeast of this Country.

  13. X-ray electron density investigation of chemical bonding in van der Waals materials

    Science.gov (United States)

    Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.

    2018-03-01

    Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.

  14. HELP: a model for evaluating the feasibility of using various chemical reaction systems as electronic lasers

    Energy Technology Data Exchange (ETDEWEB)

    Herbelin, J M; Cohen, N

    1975-09-01

    An analytical model for estimating the minimum requirements of a chemically pumped electronic laser is developed. From a knowledge of the basic spectroscopic and thermodynamic properties of a particular reaction, the model can quickly classify the system in accordance with the feasibility of generating stimulated emission at different possible wavelengths. Sample calculations of the reactions of barium atoms with nitrous oxide and nitrogen dioxide indicate that the model is sufficiently sensitive to distinguish between very similar systems and, therefore, should be useful in providing classification criteria in the search for a chemically pumped electronic laser.

  15. Chemical changes induced on a TiO2 surface by electron bombardment

    International Nuclear Information System (INIS)

    Vergara, L.I.; Passeggi, M.C.G.; Ferron, J.

    2007-01-01

    We study the TiO 2 (Ti 4+ ) chemical reduction induced by electron bombardment using Auger electron spectroscopy and factor analysis. We show that the electron irradiation of a TiO 2 sample is characterized by the appearance of a lower Ti oxidation state, Ti 2 O 3 (Ti 3+ ), followed by a further deposition of carbon, which is present inevitably in the environment even under ultra-high vacuum conditions. The appearance of C over the surface is found to be a complex mechanism which affects the reduction process through passivation of the electron-induced oxygen desorption and formation of titanium carbide. For very high irradiation doses, we also found that the chemical changes on the surface are stopped due to the deposition of carbon in a graphitic form

  16. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.

    Science.gov (United States)

    Andrés, Juan; Berski, Sławomir; Silvi, Bernard

    2016-07-07

    Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical concepts and the quantum mechanical ones. The present work examines the detailed chemical insights that have been generated through 100 years of work worldwide on G. N. Lewis's ground breaking paper on The Atom and the Molecule (Lewis, G. N. The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762-785), with a focus on how the determination of reaction mechanisms can be reached applying the bonding evolution theory (BET), emphasizing how curly arrows meet electron density transfers in chemical reaction mechanisms and how the Lewis structure can be recovered. BET that combines the topological analysis of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool providing insight into molecular mechanisms of chemical rearrangements. In agreement with physical laws and quantum theoretical insights, BET can be considered as an appropriate tool to tackle chemical reactivity with a wide range of possible applications. Likewise, the present approach retrieves the classical curly arrows used to describe the rearrangements of chemical bonds for a given reaction mechanism, providing detailed physical grounds for this type of representation. The ideas underlying the valence-shell-electron pair-repulsion (VSEPR) model applied to non-equilibrium geometries provide simple chemical explanations of density transfers. For a given geometry around a central atom, the arrangement of the electronic domain may comply or not with the VSEPR rules according with the valence shell population of the considered atom. A deformation yields arrangements which are either VSEPR defective (at least a domain is missing to match the VSEPR arrangement corresponding to the geometry of the ligands), VSEPR compliant

  17. Effects of electron-transfer chemical modification on the electrical characteristics of graphene

    International Nuclear Information System (INIS)

    Fan Xiaoyan; Tanigaki, Katsumi; Nouchi, Ryo; Yin Lichang

    2010-01-01

    Because of the large reactivity of single layer graphene to electron-transfer chemistries, 4-nitrobenzene diazonium tetrafluoroborate is employed to modify the electrical properties of graphene field-effect transistors. After modification, the transfer characteristics of chemically modified graphene show a reduction in the minimum conductivity, electron-hole mobility asymmetry, a decrease in the electron/hole mobility, and a positive shift of the charge neutrality point with broadening of the minimum conductivity region. These phenomena are attributed to a dediazoniation reaction and the adsorbates on the graphene surface.

  18. Effects of electron-transfer chemical modification on the electrical characteristics of graphene

    Energy Technology Data Exchange (ETDEWEB)

    Fan Xiaoyan; Tanigaki, Katsumi [Department of Physics, Graduate School of Science, Tohoku University, Sendai 980-8578 (Japan); Nouchi, Ryo [WPI Advanced Institute for Materials Research, Tohoku University, Sendai 980-8578 (Japan); Yin Lichang, E-mail: nouchi@sspns.phys.tohoku.ac.jp [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016 (China)

    2010-11-26

    Because of the large reactivity of single layer graphene to electron-transfer chemistries, 4-nitrobenzene diazonium tetrafluoroborate is employed to modify the electrical properties of graphene field-effect transistors. After modification, the transfer characteristics of chemically modified graphene show a reduction in the minimum conductivity, electron-hole mobility asymmetry, a decrease in the electron/hole mobility, and a positive shift of the charge neutrality point with broadening of the minimum conductivity region. These phenomena are attributed to a dediazoniation reaction and the adsorbates on the graphene surface.

  19. Study of chemical shifts of the chloroform complexes with cyclic donors of electrons

    International Nuclear Information System (INIS)

    Blaszkiewicz, B.; Pajak, Z.

    1973-01-01

    Chemical shifts of chloroform complexes with the heterocyclic electron donors: pyridine, piperidine, alpha-picoline and gamma-picoline have been studied using the high resolution (5.10 -9 ) spectrometer operating at 80 MHz. An attempt has also been made to study the three - component solutions of : chloroform, a heterocyclic donor of electrons and carbon tetrachloride. The results, which have been obtained, indicate that the complex-forming power of pyridine and other electron donors is greater in carbon tetrachloride than in other solvents. (S.B.)

  20. Quantifying Chemical and Electrochemical Reactions in Liquids by in situ Electron Microscopy

    DEFF Research Database (Denmark)

    Canepa, Silvia

    and developing a robust imaging analysis method for quantitatively understand chemical and electrochemical process during in situ liquid electron microscopy. By using two custom-made liquid cells (an electrochemical scanning electron microscopy (EC-SEM) platform and Liquid Flow S/TEM holder) beam...... of electrochemical deposition of copper (Cu) by electrochemical liquid scanning electron microscopy (EC-SEM) was done in order to direct observe the formation of dendritic structures. Finally the shape evolution from solid to hollow structures through galvanic replacement reactions were observed for different silver...

  1. Soft x-ray spectroscopy for probing electronic and chemical states of battery materials

    International Nuclear Information System (INIS)

    Yang Wanli; Qiao Ruimin

    2016-01-01

    The formidable challenge of developing high-performance battery system stems from the complication of battery operations, both mechanically and electronically. In the electrodes and at the electrode–electrolyte interfaces, chemical reactions take place with evolving electron states. In addition to the extensive studies of material synthesis, electrochemical, structural, and mechanical properties, soft x-ray spectroscopy provides unique opportunities for revealing the critical electron states in batteries. This review discusses some of the recent soft x-ray spectroscopic results on battery binder, transition-metal based positive electrodes, and the solid-electrolyte-interphase. By virtue of soft x-ray’s sensitivity to electron states, the electronic property, the redox during electrochemical operations, and the chemical species of the interphases could be fingerprinted by soft x-ray spectroscopy. Understanding and innovating battery technologies need a multimodal approach, and soft x-ray spectroscopy is one of the incisive tools to probe the chemical and physical evolutions in batteries. (topical review)

  2. Probing the ToxCastTM Chemical Library for Predictive Signatures of Developmental Toxicity - Poster at Teratology Society Annual Meeting

    Science.gov (United States)

    EPA’s ToxCast™ project is profiling the in vitro bioactivity of chemical compounds to assess pathway-level and cell-based signatures that correlate with observed in vivo toxicity. We hypothesize that cell signaling pathways are primary targets for diverse environmental chemicals ...

  3. Random telegraph signals by alkanethiol-protected Au nanoparticles in chemically assembled single-electron transistors

    International Nuclear Information System (INIS)

    Kano, Shinya; Azuma, Yasuo; Tanaka, Daisuke; Sakamoto, Masanori; Teranishi, Toshiharu; Smith, Luke W.; Smith, Charles G.; Majima, Yutaka

    2013-01-01

    We have studied random telegraph signals (RTSs) in a chemically assembled single-electron transistor (SET) at temperatures as low as 300 mK. The RTSs in the chemically assembled SET were investigated by measuring the source–drain current, using a histogram of the RTS dwell time, and calculating the power spectrum density of the drain current–time characteristics. It was found that the dwell time of the RTS was dependent on the drain voltage of the SET, but was independent of the gate voltage. Considering the spatial structure of the chemically assembled SET, the origin of the RTS is attributed to the trapped charges on an alkanethiol-protected Au nanoparticle positioned near the SET. These results are important as they will help to realize stable chemically assembled SETs in practical applications

  4. Electronic structure, chemical bonding, phase stability, and ground-state properties of YNi2-x(Co/Cu)xB2C

    International Nuclear Information System (INIS)

    Ravindran, P.; Johansson, B.; Eriksson, O.

    1998-01-01

    In order to understand the role of Ni site substitution on the electronic structure and chemical bonding in YNi 2 B 2 C, we have made systematic electronic-structure studies on YNi 2 B 2 C as a function of Co and Cu substitution using the supercell approach within the local density approximation. The equilibrium volume, bulk modulus (B 0 ) and its pressure derivative (B 0 ' ), Grueneisen constant (γ G ), Debye temperature (Θ D ), cohesive energy (E c ), and heat of formation (ΔH) are calculated for YNi 2-x (Co/Cu) x B 2 C (x=0,0.5,1.0,1.5,2). From the total energy, electron-energy band structure, site decomposed density of states, and charge-density contour we have analyzed the structural stability and chemical bonding behavior of YNi 2 B 2 C as a function of Co/Cu substitution. We find that the simple rigid band model successfully explains the electronic structure and structural stability of Co/Cu substitution for Ni. In addition to studying the chemical bonding and electronic structure we present a somewhat speculative analysis of the general trends in the behavior of critical temperature for superconductivity as a function of alloying. copyright 1998 The American Physical Society

  5. Stretchable Electronic Sensors of Nanocomposite Network Films for Ultrasensitive Chemical Vapor Sensing.

    Science.gov (United States)

    Yan, Hong; Zhong, Mengjuan; Lv, Ze; Wan, Pengbo

    2017-11-01

    A stretchable, transparent, and body-attachable chemical sensor is assembled from the stretchable nanocomposite network film for ultrasensitive chemical vapor sensing. The stretchable nanocomposite network film is fabricated by in situ preparation of polyaniline/MoS 2 (PANI/MoS 2 ) nanocomposite in MoS 2 suspension and simultaneously nanocomposite deposition onto prestrain elastomeric polydimethylsiloxane substrate. The assembled stretchable electronic sensor demonstrates ultrasensitive sensing performance as low as 50 ppb, robust sensing stability, and reliable stretchability for high-performance chemical vapor sensing. The ultrasensitive sensing performance of the stretchable electronic sensors could be ascribed to the synergistic sensing advantages of MoS 2 and PANI, higher specific surface area, the reliable sensing channels of interconnected network, and the effectively exposed sensing materials. It is expected to hold great promise for assembling various flexible stretchable chemical vapor sensors with ultrasensitive sensing performance, superior sensing stability, reliable stretchability, and robust portability to be potentially integrated into wearable electronics for real-time monitoring of environment safety and human healthcare. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. 5th National meeting of the SA Institution of Chemical Engineers: chemical engineering in support of industry and society. V. 1-3

    International Nuclear Information System (INIS)

    1988-01-01

    The 5th national meeting of the SA Institution of Chemical Engineering was held from 15-16 August 1988 at Pretoria. The subject scope covered on the meeting include the broad spectrum of work done by the chemical engineer. The main categories include the processing of agricultural products, biotechnology, coal and hydrocarbons, the chemical engineering practice, fluid dynamics, gas treatment, heat and mass transfer, materials of construction, minerals processing, source materials and products, training and education, vapour-liquid equilibrium, and water and effluents. One seminar specifically covers process engineering in the context of nuclear reactors and two other papers cover supported liquid membrane extraction of uranium

  7. Complete chemical transformation of a molecular film by subexcitation electrons (<3 eV).

    Science.gov (United States)

    Balog, Richard; Illenberger, Eugen

    2003-11-21

    The potential of slow electrons to act as a soft tool to control a chemical reaction in the condensed phase is demonstrated. By setting the energy of a well defined electron beam to values below 3 eV, the surface of a thin film of 1,2-C(2)F(4)C(l2) molecules can completely be transformed into molecular chlorine (and by-products, possibly perfluorinated polymers). At higher energies (>6 eV) some equilibrium state between product and educt composition can be achieved, however, accompanied by a gradual overall degradation of the film. The effect of complete transformation is based on both the selectivity and particular energy dependence of the initial step of the reaction which is dissociative electron attachment to C(2)F(4)C(l2), but also the fact that the initial molecule is efficiently decomposed by subexcitation electrons while the product C(l2) is virtually unaffected.

  8. The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tully, John C. [Yale Univ., New Haven, CT (United States)

    2017-06-10

    Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

  9. 24. Annual meeting of the Brazilian Chemical Society. Chemistry in Latin America: integration and sustainable development. Book of Abstracts

    International Nuclear Information System (INIS)

    2002-01-01

    Some works about chemical synthesis, utilization of rare earths elements and the use of electrochemical analysis are show. Spectroscopic studies of complexes and organic composition of new chemical compounds are discussed. Structural studies aiming identification of recent natural products and preparation of compounds and metal complexes using nuclear magnetic resonance, X- ray diffraction and fluorescence methods are show. Some experimental and theoretical approach aiming results of level of accuracy on the news natural compounds, as well as aspects on environmental chemistry are presented

  10. Chemical analysis of minerals in granitic rocks by electron probe micro analyser

    International Nuclear Information System (INIS)

    Hiraoka, Yoshihiro

    1994-01-01

    The chemical compositions of minerals in a few granitic rocks were determined by electron probe micro analyser (EPMA). The accurate analytical data for standard feldspar groups were obtained by correcting the low analytical values of sodium and potassium that were arised from the damage in EPMA analysis. Using this method, feldspar groups and biotites in three granitic rocks gathered from Hiei, Hira and Kurama areas respectively, were analyzed. As the results, the local characteristics were observed in the kinds of feldspar groups and the chemical compositions of biotites that were contained in granitic rocks. (author)

  11. ETRAN 1999: Society for Electronics,Telecommunications, Computers, Automation and Nuclear Engineering. Section for Nuclear Techniques and Technology. Proceedings of the XLIII Conference. Vol IV

    International Nuclear Information System (INIS)

    Spasojevic, D.; Smiljanic, M.; Bozic, D.; Stankovic, D.

    1999-01-01

    The XLIII ETRAN Conference of the Society for Electronic, Telecommunications, Computers, Automation and Nuclear Engineering was held on 20-22 Sep, 1999. In the Proceedings of the Conference The Commission of the Nuclear Technique and Technology has 19 papers presented in three sessions.

  12. ETRAN 2002: Society for Electronics,Telecommunications, Computers, Automation and Nuclear Engineering. Section for Nuclear Techniques and Technology. Proceedings of the XLVI Conference. Vol IV

    International Nuclear Information System (INIS)

    Milosevic, M.; Jaksic, Z.; Bozic, D.; Potkonjak, V.

    2002-01-01

    The XLVI ETRAN Conference of the Society for Electronic, Telecommunications, Computers, Automation and Nuclear Engineering was held on 4-7 June, 2002. In the Proceedings of the Conference The Commission of the Nuclear Technique and Technology has 14 papers presented in three following sessions: 1. Actual problems in nuclear technologies; 2. Accelerator and reactor systems; and 3. Radiation protection and ionizing radiation uses

  13. Chemical potential pinning due to equilibrium electron transfer at metal/C60-doped polymer interfaces

    Science.gov (United States)

    Heller, C. M.; Campbell, I. H.; Smith, D. L.; Barashkov, N. N.; Ferraris, J. P.

    1997-04-01

    We report electroabsorption measurements of the built-in electrostatic potential in metal/C60-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C60 molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C60-doped poly[2-methoxy, 5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C60-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C60 molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C60 and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C60 in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV.

  14. Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole

    Science.gov (United States)

    Arjunan, V.; Raj, Arushma; Santhanam, R.; Marchewka, M. K.; Mohan, S.

    2013-02-01

    Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. 1H and 13C NMR chemical shifts and the electronic transitions of the molecule are also discussed.

  15. Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole.

    Science.gov (United States)

    Arjunan, V; Raj, Arushma; Santhanam, R; Marchewka, M K; Mohan, S

    2013-02-01

    Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. (1)H and (13)C NMR chemical shifts and the electronic transitions of the molecule are also discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

  16. Nanostructured PLD-grown gadolinia doped ceria: Chemical and structural characterization by transmission electron microscopy techniques

    DEFF Research Database (Denmark)

    Rodrigo, Katarzyna Agnieszka; Wang, Hsiang-Jen; Heiroth, Sebastian

    2011-01-01

    The morphology as well as the spatially resolved elemental and chemical characterization of 10 mol% gadolinia doped ceria (CGO10) structures prepared by pulsed laser deposition (PLD) technique are investigated by scanning transmission electron microscopy accompanied with electron energy loss spec......, indicate apparent variation of the ceria valence state across and along the film. No element segregation to the grain boundaries is detected. These results are discussed in the context of solid oxide fuel cell applications.......The morphology as well as the spatially resolved elemental and chemical characterization of 10 mol% gadolinia doped ceria (CGO10) structures prepared by pulsed laser deposition (PLD) technique are investigated by scanning transmission electron microscopy accompanied with electron energy loss...... spectroscopy and energy dispersive X-ray spectroscopy. A dense, columnar and structurally inhomogeneous CGO10 film, i.e. exhibiting grain size refinement across the film thickness, is obtained in the deposition process. The cerium M4,5 edges, used to monitor the local electronic structure of the grains...

  17. Study and structural and chemical characterization of human dental smalt by electron microscopy

    International Nuclear Information System (INIS)

    Belio R, I.A.; Reyes G, J.

    1998-01-01

    The study of human dental smalt has been subject to investigation for this methods with electron microscopy, electron diffraction, X-ray diffraction and image simulation programs have been used with the purpose to determine its chemical and structural characteristics of the organic and inorganic materials. This work has been held mainly for the characterization of hydroxyapatite (Ca) 10 (PO 4 ) 6 (OH 4 ) 2 , inorganic material which conforms the dental smalt in 97%, so observing its structural unity which is composed by the prisms and these by crystals and atoms. It was subsequently initiated the study of the organic material, with is precursor of itself. (Author)

  18. Precession technique and electron diffractometry as new tools for crystal structure analysis and chemical bonding determination

    International Nuclear Information System (INIS)

    Avilov, A.; Kuligin, K.; Nicolopoulos, S.; Nickolskiy, M.; Boulahya, K.; Portillo, J.; Lepeshov, G.; Sobolev, B.; Collette, J.P.; Martin, N.; Robins, A.C.; Fischione, P.

    2007-01-01

    We have developed a new fast electron diffractometer working with high dynamic range and linearity for crystal structure determinations. Electron diffraction (ED) patterns can be scanned serially in front of a Faraday cage detector; the total measurement time for several hundred ED reflections can be tens of seconds having high statistical accuracy for all measured intensities (1-2%). This new tool can be installed to any type of TEM without any column modification and is linked to a specially developed electron beam precession 'Spinning Star' system. Precession of the electron beam (Vincent-Midgley technique) reduces dynamical effects allowing also use of accurate intensities for crystal structure analysis. We describe the technical characteristics of this new tool together with the first experimental results. Accurate measurement of electron diffraction intensities by electron diffractometer opens new possibilities not only for revealing unknown structures, but also for electrostatic potential determination and chemical bonding investigation. As an example, we present detailed atomic bonding information of CaF 2 as revealed for the first time by precise electron diffractometry

  19. The effects of a stress field and chemical diffusion on electronic behaviour in InAs/GaAs quantum dots

    International Nuclear Information System (INIS)

    Zhang Xu; Wang Chongyu

    2006-01-01

    The effects of a stress field and chemical diffusion on electronic behaviour in self-assembled InAs/GaAs quantum dots (QD) are investigated by using first-principle calculations. We find that a potential well appears in a QD without a lattice misfit and chemical diffusion, and both stress field and Ga chemical diffusion can induce the formation of a potential barrier, which strongly affects the electronic behaviour within the QD. The stress field can localize electrons to the base of the QD. And associated with Ga diffusion, the stress field will induce an inverted electronic alignment. The electronic behaviour in the QD without a stress field does not present the confined or localized characteristics caused by a lattice misfit, atomic size and Ga diffusion. This study provides useful information for modulating electronic behaviour by introducing a stress field and chemical diffusion

  20. Application of electron-chemical curing in the production of thin composite materials

    Energy Technology Data Exchange (ETDEWEB)

    Kopetchenov, V.; Shik, V.; Konev, V.; Kurapov, A.; Misin, I.; Gavrilov, V.; Malik, V. (Polyrad Research and Production Co., Moscow (Russian Federation))

    Thousands of tons of various thin composite materials in rolls for electrotechnical and domestic application including a whole range of electrical insulating materials, such as varnished and polymer fabrics, glass-micatapes, prepregs, thin laminated plastics and clad laminates, materials for decorative and domestic purposes - pressure sensitive adhesive tape and laminates, covering and finishing compositions based on fabrics, films and papers are produced. An important advantage of the electron-chemical processing in the production of composite materials is an essential energy saving (reduction of energy consumption 3-5 times). Absence of the organic diluents in binders decreases fire and explosion hazards of the production and sufficiently decreases danger for the environment of the technology used. Research and Production Company ''Polyrad'' is engaged in the development of technologies and equipment for the production of thin composite materials by the Electron-Chemical Method. (author).

  1. Application of electron-chemical curing in the production of thin composite materials

    International Nuclear Information System (INIS)

    Kopetchenov, V.; Shik, V.; Konev, V.; Kurapov, A.; Misin, I.; Gavrilov, V.; Malik, V.

    1993-01-01

    Thousands of tons of various thin composite materials in rolls for electrotechnical and domestic application including a whole range of electrical insulating materials, such as varnished and polymer fabrics, glass-micatapes, prepregs, thin laminated plastics and clad laminates, materials for decorative and domestic purposes - pressure sensitive adhesive tape and laminates, covering and finishing compositions based on fabrics, films and papers are produced. An important advantage of the electron-chemical processing in the production of composite materials is an essential energy saving (reduction of energy consumption 3-5 times). Absence of the organic diluents in binders decreases fire and explosion hazards of the production and sufficiently decreases danger for the environment of the technology used. Research and Production Company ''Polyrad'' is engaged in the development of technologies and equipment for the production of thin composite materials by the Electron-Chemical Method. (author)

  2. Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents.

    Science.gov (United States)

    Dzhioev, Alan A; Kosov, Daniel S; von Oppen, Felix

    2013-04-07

    We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom, the friction, noise, and effective temperature in the Langevin equation depend locally on the reaction coordinate. As an example, we consider the dissociation of diatomic molecules induced by the electronic current from a scanning tunnelling microscope tip. In the resonant tunnelling regime, the molecular dissociation involves two processes which are intricately interconnected: a modification of the potential energy barrier and heating of the molecule. The decrease of the molecular barrier (i.e., the current induced catalytic reduction of the barrier) accompanied by the appearance of the effective, reaction-coordinate-dependent temperature is an alternative mechanism for current-induced chemical reactions, which is distinctly different from the usual paradigm of pumping vibrational degrees of freedom.

  3. Electronic and Mechanical Properties of GrapheneGermanium Interfaces Grown by Chemical Vapor Deposition

    Science.gov (United States)

    2015-10-27

    that graphene acts as a diffusion barrier to ambient contaminants, as similarly prepared bare Ge exposed to ambient conditions possesses a much...in-plane order underneath the graphene (Figure 1b,f). The stabilization of Ge terraces with half-step heights indicates that the graphene modifies the...Electronic and Mechanical Properties of Graphene −Germanium Interfaces Grown by Chemical Vapor Deposition Brian Kiraly,†,‡ Robert M. Jacobberger

  4. Electronic parameters of Sr2Nb2O7 and chemical bonding

    DEFF Research Database (Denmark)

    Atuchin, V.V.; Grivel, Jean-Claude; Korotkov, A.S.

    2008-01-01

    /2)) and Delta(O-Sr) = BE(O 1s)-BE(Sr 3d(5/2)), were used to characterize the valence electron transfer on the formation of the Nb-O and Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and earlier published structural and XPS data for other Sr- or Nb...

  5. Comparison between electron-beam and chemical crosslinking of silicone rubber

    Energy Technology Data Exchange (ETDEWEB)

    Frounchi, Masoud [Polymer Engineering Group, Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave, Tehran (Iran, Islamic Republic of)]. E-mail: frounchi@sharif.edu; Dadbin, Susan [Yazd Processing Center, Atomic Energy Organization of Iran, Tehran (Iran, Islamic Republic of); Panahinia, Farhad [Polymer Engineering Group, Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave, Tehran (Iran, Islamic Republic of)

    2006-02-15

    Silicone rubber (SR) was irradiated by electron beam over a dose range of 50-300 kGy in the absence of chemical reagents. Molecular weight between crosslinks (M {sub c}) in the network of SB was determined by two methods of solvent swelling and modulus of elasticity. The network structure of the elastomer crosslinked by electron beam irradiation and chemical vulcanization was compared. Mechanical tests were performed to determine shore hardness, tensile elongation, strength and modulus of the samples. It was found that SR is effectively crosslinked by electron beam irradiation. The tensile strength, hardness, modulus and elongation of irradiated SR were higher than peroxide-crosslinked SR. The optimum dose for the neat rubber was 150 kGy which reduced to 50 kGy with addition of 10 wt.% fumed silica. The synergistic effect of fumed silica was verified by M {sub c} measurements which showed a dramatic decrease in presence of fumed silica in the rubber. The synergism in properties was also verified by comparing the modulus values calculated from the Guth-Smallwood equation and experimental data. Absence of chemical reagents in irradiated SR samples makes them a proper choice for medical applications.

  6. 49. Meeting of the Chemical Societies: Proceedings of the contributions. Vol. 2; 49. Zjazd chemickych spolocnosti: Zbornik prispevkov, 2. diel.

    Energy Technology Data Exchange (ETDEWEB)

    Uher, M [Slovak Technical Univ., Bratislava (Slovakia). Dept. of Organic Chemistry; Hlouskova, Z [Ceska Chemicka Spolecnost, Prague (Czech Republic); Benes, P [Czech Technical University, Prague (Czech Republic). Dept. Nuclear. Chemistry; Carsky, J [Comenius Univ., Bratislava (Slovakia). Inst. of Medicinal Chemistry, Biochemistry and Clinical Biochemistry; Chodak, I [Slovak Academy of Sciences, Bratislava (Slovakia). Polymer Inst.; Kuruc, J [Comenius Univ., Bratislava (Slovakia). Dept. of Nuclear Chemistry; Romancik, V [Ministry of Environment of the Slovak Republic, Bratislava (Slovakia); [Stasko, A. Slovak Technical Univ., Bratislava (Slovakia). Dept. of Physical Chemistry

    1996-12-31

    The publication has been set up as a abstracts of the meeting dealing with chemical problems. The book (Vol. 2) consists of the sections: (C) Physical chemistry; (D) History of the chemistry; (E) Food chemistry and technology; (D) Environmental chemistry; (E) Nuclear chemistry and radioecology; (H) Synthetic polymers.

  7. DFT modeling of the electronic and magnetic structures and chemical bonding properties of intermetallic hydrides

    International Nuclear Information System (INIS)

    Al Alam, A.F.

    2009-06-01

    This thesis presents an ab initio study of several classes of intermetallics and their hydrides. These compounds are interesting from both a fundamental and an applied points of view. To achieve this aim two complementary methods, constructed within the DFT, were chosen: (i) pseudo potential based VASP for geometry optimization, structural investigations and electron localization mapping (ELF), and (ii) all-electrons ASW method for a detailed description of the electronic structure, chemical bonding properties following different schemes as well as quantities depending on core electrons such as the hyperfine field. A special interest is given with respect to the interplay between magneto-volume and chemical interactions (metal-H) effects within the following hydrided systems: binary Laves (e.g. ScFe 2 ) and Haucke (e.g. LaNi 5 ) phases on one hand, and ternary cerium based (e.g. CeRhSn) and uranium based (e.g. U 2 Ni 2 Sn) alloys on the other hand. (author)

  8. Surface chemical reactions during electron beam irradiation of nanocrystalline CaS:Ce3+ phosphor

    International Nuclear Information System (INIS)

    Kumar, Vinay; Pitale, Shreyas S.; Nagpure, I. M.; Coetsee, E.; Ntwaeaborwa, O. M.; Terblans, J. J.; Swart, H. C.; Mishra, Varun

    2010-01-01

    The effects of accelerating voltage (0.5-5 keV) on the green cathodoluminescence (CL) of CaS:Ce 3+ nanocrystalline powder phosphors is reported. An increase in the CL intensity was observed from the powders when the accelerating voltage was varied from 0.5 to 5 keV, which is a relevant property for a phosphor to be used in field emission displays (FEDs). The CL degradation induced by prolonged electron beam irradiation was analyzed using CL spectroscopy, x-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES). The AES data showed the decrease in the S peak intensity and an increase in the O peak intensity during electron bombardment. The CL intensity was found to decrease to 30% of its original intensity after about 50 C/cm 2 . XPS was used to study the chemical composition of the CaS:Ce 3+ nanophosphor before and after degradation. The XPS data confirms that a nonluminescent CaSO 4 layer has formed on the surface during the degradation process, which may partially be responsible for the CL degradation. The electron stimulated surface chemical reaction mechanism was used to explain the effects of S desorption and the formation of the nonluminescent CaSO 4 layer on the surface.

  9. Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6

    International Nuclear Information System (INIS)

    Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.

    1992-01-01

    We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)

  10. Chemically induced dynamic electron polarization. Pulse radiolysis of aqueous solutions of alcohols

    International Nuclear Information System (INIS)

    Trifunac, A.D.; Thurnauer, M.C.

    1975-01-01

    The radical pair model of chemically induced dynamic electron polarization (CIDEP) is experimentally verified. Aqueous solutions of alcohols were irradiated with 3 MeV electrons and observed with time resolved electron paramagnetic resonance (EPR) spectroscopy. Relative line intensities of the polarized EPR spectra of radicals from methanol and especially ethylene glycol, alone and in the presence of radicals from compounds containing halogens, illustrates the polarization dependence on the g-factor differences between the radical pair components. The observation of the relative polarization enhancement in the various lines of the multiline EPR spectra illustrates the polarization dependence on the hyperfine terms. Intrinsic enhancements are calculated and are shown to be proportional to the observed enhancement, showing that the radical pair model of CIDEP is qualitatively correct

  11. Changes in mechanical and chemical wood properties by electron beam irradiation

    International Nuclear Information System (INIS)

    Schnabel, Thomas; Huber, Hermann; Grünewald, Tilman A.; Petutschnigg, Alexander

    2015-01-01

    Highlights: • Changes in wood due to electron beam irradiations (EBI) were evaluated. • Wood components undergo different altering mechanisms due to the irradiation. • Chemical reactions in wood lead to better surface hardness of low irradiated wood. - Abstract: This study deals with the influence of various electron beam irradiation (EBI) dosages on the Brinell hardness of Norway spruce. The results of the hardness measurements and the FT-IR spectroscopic analysis show different effects of the EBI at dosages of 25, 50, 100 and 200 kGy. It was assumed that the lignin and carbohydrates undergo different altering mechanisms due to the EBI treatment. New cleavage products and condensation reactions of lignin and carbohydrates lead to better surface hardness of low irradiated wood samples. These results provide a useful basis for further investigations on the changes in wood chemistry and material properties due to electron beam irradiations

  12. Changes in mechanical and chemical wood properties by electron beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Schnabel, Thomas, E-mail: thomas.schnabel@fh-salzburg.ac.at [Salzburg University of Applied Sciences, Department of Forest Products Technology and Wood Constructions, Marktstraße 136a, 5431 Kuchl (Austria); Huber, Hermann [Salzburg University of Applied Sciences, Department of Forest Products Technology and Wood Constructions, Marktstraße 136a, 5431 Kuchl (Austria); Grünewald, Tilman A. [BOKU University of Natural Resources and Life Sciences, Institute of Physics and Materials Science, Peter Jordan Straße 82, 1190 Vienna (Austria); Petutschnigg, Alexander [Salzburg University of Applied Sciences, Department of Forest Products Technology and Wood Constructions, Marktstraße 136a, 5431 Kuchl (Austria); BOKU University of Natural Resources and Life Sciences, Konrad Lorenzstraße 24, 3430 Tulln (Austria)

    2015-03-30

    Highlights: • Changes in wood due to electron beam irradiations (EBI) were evaluated. • Wood components undergo different altering mechanisms due to the irradiation. • Chemical reactions in wood lead to better surface hardness of low irradiated wood. - Abstract: This study deals with the influence of various electron beam irradiation (EBI) dosages on the Brinell hardness of Norway spruce. The results of the hardness measurements and the FT-IR spectroscopic analysis show different effects of the EBI at dosages of 25, 50, 100 and 200 kGy. It was assumed that the lignin and carbohydrates undergo different altering mechanisms due to the EBI treatment. New cleavage products and condensation reactions of lignin and carbohydrates lead to better surface hardness of low irradiated wood samples. These results provide a useful basis for further investigations on the changes in wood chemistry and material properties due to electron beam irradiations.

  13. Nobel Prize 1992: Rudolph A. Marcus: theory of electron transfer reactions in chemical systems

    International Nuclear Information System (INIS)

    Ulate Segura, Diego Guillermo

    2011-01-01

    A review of the theory developed by Rudolph A. Marcus is presented, who for his rating to the theory of electron transfer in chemical systems was awarded the Nobel Prize in Chemistry in 1992. Marcus theory has constituted not only a good extension of the use of a spectroscopic principle, but also has provided an energy balance and the application of energy conservation for electron transfer reactions. A better understanding of the reaction coordinate is exposed in terms energetic and establishing the principles that govern the transfer of electrons, protons and some labile small molecular groups as studied at present. Also, the postulates and equations described have established predictive models of reaction time, very useful for industrial environments, biological, metabolic, and others that involve redox processes. Marcus theory itself has also constituted a large contribution to the theory of complex transition [es

  14. Chemical chiral pollution: Impact on the society and science and need of the regulations in the 21st century.

    Science.gov (United States)

    Basheer, Al Arsh

    2018-04-01

    The chiral pollution is a serious issue for our health and environment due to the enantio-selective biodegradation of the chiral pollutants. It has adverse impact on our society and science. There is a big loss of our economy due to the use of racemic agrochemicals. The most notorious chiral pollutants are pesticides, polychloro biphenyls, polyaromatic hydrocarbons, brominated flame retardants, drugs, and pharmaceuticals. More than 1500 chiral pollutants are present in the environment. Unfortunately, there is no regulation and control of the chiral pollutants. Therefore, it is an urgent need of the present 21st century to develop a data bank on the chiral pollutants, guidelines for controlling the production, sale and use of the racemic agrochemicals and the other industrial products. The Governments of the different countries should come forward to initiate the regulations. US, FDA, US EPA, and WHO are the most important regulatory authorities and should think about the chiral pollutants. The present article highlights the impact of the chiral pollution on the society and science. Besides, the efforts have also been made to emphasize the need of the regulations to control the chiral pollution. © 2017 Wiley Periodicals, Inc.

  15. The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arrays.

    Science.gov (United States)

    Few, Sheridan; Chia, Cleaven; Teo, Daniel; Kirkpatrick, James; Nelson, Jenny

    2017-07-19

    Electronic polarisation contributes to the electronic landscape as seen by separating charges in organic materials. The nature of electronic polarisation depends on the polarisability, density, and arrangement of polarisable molecules. In this paper, we introduce a microscopic, coarse-grained model in which we treat each molecule as a polarisable site, and use an array of such polarisable dipoles to calculate the electric field and associated energy of any arrangement of charges in the medium. The model incorporates chemical structure via the molecular polarisability and molecular packing patterns via the structure of the array. We use this model to calculate energies of charge pairs undergoing separation in finite fullerene lattices of different chemical and crystal structures. The effective dielectric constants that we estimate from this approach are in good quantitative agreement with those measured experimentally in C 60 and phenyl-C 61 -butyric acid methyl ester (PCBM) films, but we find significant differences in dielectric constant depending on packing and on direction of separation, which we rationalise in terms of density of polarisable fullerene cages in regions of high field. In general, we find lattices containing molecules of more isotropic polarisability tensors exhibit higher dielectric constants. By exploring several model systems we conclude that differences in molecular polarisability (and therefore, chemical structure) appear to be less important than differences in molecular packing and separation direction in determining the energetic landscape for charge separation. We note that the results are relevant for finite lattices, but not necessarily for infinite systems. We propose that the model could be used to design molecular systems for effective electronic screening.

  16. ANALYSIS AND IDENTIFICATION SPIKING CHEMICAL COMPOUNDS RELATED TO CHEMICAL WEAPON CONVENTION IN UNKNOWN WATER SAMPLES USING GAS CHROMATOGRAPHY AND GAS CHROMATOGRAPHY ELECTRON IONIZATION MASS SPECTROMETRY

    Directory of Open Access Journals (Sweden)

    Harry Budiman

    2010-06-01

    Full Text Available The identification and analysis of chemical warfare agents and their degradation products is one of important component for the implementation of the convention. Nowadays, the analytical method for determination chemical warfare agent and their degradation products has been developing and improving. In order to get the sufficient analytical data as recommended by OPCW especially in Proficiency Testing, the spiking chemical compounds related to Chemical Weapon Convention in unknown water sample were determined using two different techniques such as gas chromatography and gas chromatography electron-impact ionization mass spectrometry. Neutral organic extraction, pH 11 organic extraction, cation exchanged-methylation, triethylamine/methanol-silylation were performed to extract the chemical warfare agents from the sample, before analyzing with gas chromatography. The identification of chemical warfare agents was carried out by comparing the mass spectrum of chemicals with mass spectrum reference from the OPCW Central Analytical Database (OCAD library while the retention indices calculation obtained from gas chromatography analysis was used to get the confirmation and supported data of  the chemical warfare agents. Diisopropyl methylphosphonate, 2,2-diphenyl-2-hydroacetic acid and 3-quinuclidinol were found in unknown water sample. Those chemicals were classified in schedule 2 as precursor or reactant of chemical weapons compound in schedule list of Chemical Weapon Convention.   Keywords: gas chromatography, mass spectrometry, retention indices, OCAD library, chemical warfare agents

  17. Influence of chemical and structural evolution of dissolved organic matter on electron transfer capacity during composting

    International Nuclear Information System (INIS)

    He, Xiao-Song; Xi, Bei-Dou; Cui, Dong-Yu; Liu, Yong; Tan, Wen-Bin; Pan, Hong-Wei; Li, Dan

    2014-01-01

    Highlights: • Electron transfer capability (ETC) of compost-derived DOM was investigated. • Composting treatment increased the ETC of DOM from municipal solid wastes. • The ETC increase related to humic matter, and molecule weight, and N and S content. - Abstract: Dissolved organic matter (DOM) can mediate electron transfer and change chemical speciation of heavy metals. In this study, the electron transfer capability (ETC) of compost-derived DOM was investigated through electrochemical approaches, and the factors influencing the ETC were studied using spectral and elemental analysis. The results showed that the electron accepting capacity (EAC) and electron donating capacity (EDC) of compost-derived DOM were 3.29–40.14 μmol e− (g C) −1 and 57.1– 346.07 μmol e− (g C) −1 , respectively. Composting treatment increased the fulvic- and humic-like substance content, oxygenated aliphatic carbon content, lignin-derived aromatic carbon content, molecule weight, and N and S content of DOM, but decreased the aliphatic carbon content and the C and H content. This conversion increased the EDC and EAC of the DOM during composting

  18. Influence of chemical and structural evolution of dissolved organic matter on electron transfer capacity during composting

    Energy Technology Data Exchange (ETDEWEB)

    He, Xiao-Song [State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012 (China); Innovation base of Ground Water and Environmental System Engineering, Chinese Research Academy of Environmental Science, Beijing 100012 (China); Xi, Bei-Dou, E-mail: hexs82@126.com [State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012 (China); Innovation base of Ground Water and Environmental System Engineering, Chinese Research Academy of Environmental Science, Beijing 100012 (China); Cui, Dong-Yu [State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012 (China); Innovation base of Ground Water and Environmental System Engineering, Chinese Research Academy of Environmental Science, Beijing 100012 (China); Liu, Yong [Guangdong Key Laboratory of Agro-Environmental Integrated Control, Guangdong Institute of Eco-Environmental and Soil Sciences, Guangzhou 510650 (China); Tan, Wen-Bin; Pan, Hong-Wei; Li, Dan [State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012 (China); Innovation base of Ground Water and Environmental System Engineering, Chinese Research Academy of Environmental Science, Beijing 100012 (China)

    2014-03-01

    Highlights: • Electron transfer capability (ETC) of compost-derived DOM was investigated. • Composting treatment increased the ETC of DOM from municipal solid wastes. • The ETC increase related to humic matter, and molecule weight, and N and S content. - Abstract: Dissolved organic matter (DOM) can mediate electron transfer and change chemical speciation of heavy metals. In this study, the electron transfer capability (ETC) of compost-derived DOM was investigated through electrochemical approaches, and the factors influencing the ETC were studied using spectral and elemental analysis. The results showed that the electron accepting capacity (EAC) and electron donating capacity (EDC) of compost-derived DOM were 3.29–40.14 μmol{sub e−} (g C){sup −1} and 57.1– 346.07 μmol{sub e−} (g C){sup −1}, respectively. Composting treatment increased the fulvic- and humic-like substance content, oxygenated aliphatic carbon content, lignin-derived aromatic carbon content, molecule weight, and N and S content of DOM, but decreased the aliphatic carbon content and the C and H content. This conversion increased the EDC and EAC of the DOM during composting.

  19. Electronic structure and chemical bonding in LaIrSi-type intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [Bordeaux Univ., Pessac (France). CNRS; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Nakhl, Michel [Univ. Libanaise, Fanar (Lebanon). Ecole Doctorale Sciences et Technologies

    2017-05-01

    The cubic LaIrSi type has 23 representatives in aluminides, gallides, silicides, germanides, phosphides, and arsenides, all with a valence electron count of 16 or 17. The striking structural motif is a three-dimensional network of the transition metal (T) and p element (X) atoms with TX{sub 3/3} respectively XT{sub 3/3} coordination. Alkaline earth or rare earth atoms fill cavities within the polyanionic [TX]{sup δ-} networks. The present work presents a detailed theoretical study of chemical bonding in LaIrSi-type representatives, exemplarily for CaPtSi, BaIrP, BaAuGa, LaIrSi, CeRhSi, and CeIrSi. DFT-GGA-based electronic structure calculations show weakly metallic compounds with itinerant small magnitude DOSs at E{sub F} except for CeRhSi whose large Ce DOS at E{sub F} leads to a finite magnetization on Ce (0.73 μ{sub B}) and induced small moments of opposite sign on Rh and Si in a ferromagnetic ground state. The chemical bonding analyses show dominant bonding within the [TX]{sup δ-} polyanionic networks. Charge transfer magnitudes were found in accordance with the course of the electronegativites of the chemical constituents.

  20. Low-Energy Electron Scattering Data for Chemical Plasma Treatment of Biomass

    International Nuclear Information System (INIS)

    Lima, Marco A.P.

    2014-01-01

    Full text: Replacing fossil fuels with biofuels from renewable sources is an important goal for reducing greenhouse gas emissions. Many countries are already using few percent of ethanol in the gasoline and few of them, with more aggressive programs, have developed flex fuel engines that can run with any mixture of gasoline and ethanol. An important point is how to produce ethanol in a sustainable way and with which technology? Biomass is a good candidate since it has cellulose and hemicellulose as source of sugars. In order to liberate these sugars for fermentation, it is important to learn how to separate the main components. Chemical routes (acid treatment) and biological routes (enzymatic hydrolysis) are combined and used for these purposes. Atmospheric plasmas can be useful for attacking the biomass in a controlled manner and low-energy electrons may have an important role in the process. Recently we have been studying the interaction of electrons with lignin subunits (phenol, guaiacol, p-coumaryl alcohol), cellulose components, β-D-glucose and cellobiose (β(1 - 4) linked glucose dimer) and hemicellulose components (β-D-xylose). We also obtained results for the amylose subunits α-D-glucose and maltose (α(1 - 4) linked glucose dimer). Altogether, the resonance spectra of lignin, cellulose and hemicellulose components establish a physical–chemical basis for electron-induced biomass pretreatment that could be applied to biofuel production. In my talk I will give a progress report on this matter. We will also discuss microsolvation effects on the electron-phenol scattering process and present our strategy to study molecular dissociation through electronic excitation of low energy triplet states. (author)

  1. Characterization of Si:O:C:H films fabricated using electron emission enhanced chemical vapour deposition

    Energy Technology Data Exchange (ETDEWEB)

    Durrant, Steven F. [Laboratorio de Plasmas Tecnologicos, Campus Experimental de Sorocaba, Universidade Estadual Paulista-UNESP, Avenida Tres de Marco, 511, Alto da Boa Vista, 18087-180, Soracaba, SP (Brazil)], E-mail: steve@sorocaba.unesp.br; Rouxinol, Francisco P.M.; Gelamo, Rogerio V. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, 13083-970, Campinas, SP (Brazil); Trasferetti, B. Claudio [Present address: Superintendencia Regional da Policia Federal em Sao Paulo, Setor Tecnico-Cientifico, Rua Hugo d' Antola 95/10o Andar, Lapa de Baixo, 05038-090 Sao Paulo, SP (Brazil); Davanzo, C.U. [Instituto de Quimica, Universidade Estadual de Campinas, 13083-970, Campinas, SP (Brazil); Bica de Moraes, Mario A. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, 13083-970, Campinas, SP (Brazil)

    2008-01-15

    Silicon-based polymers and oxides may be formed when vapours of oxygen-containing organosilicone compounds are exposed to energetic electrons drawn from a hot filament by a bias potential applied to a second electrode in a controlled atmosphere in a vacuum chamber. As little deposition occurs in the absence of the bias potential, electron impact fragmentation is the key mechanism in film fabrication using electron-emission enhanced chemical vapour deposition (EEECVD). The feasibility of depositing amorphous hydrogenated carbon films also containing silicon from plasmas of tetramethylsilane or hexamethyldisiloxane has already been shown. In this work, we report the deposition of diverse films from plasmas of tetraethoxysilane (TEOS)-argon mixtures and the characterization of the materials obtained. The effects of changes in the substrate holder bias (V{sub S}) and of the proportion of TEOS in the mixture (X{sub T}) on the chemical structure of the films are examined by infrared-reflection absorption spectroscopy (IRRAS) at near-normal and oblique incidence using unpolarised and p-polarised, light, respectively. The latter is particularly useful in detecting vibrational modes not observed when using conventional near-normal incidence. Elemental analyses of the film were carried out by X-ray photoelectron spectroscopy (XPS), which was also useful in complementary structural investigations. In addition, the dependencies of the deposition rate on V{sub S} and X{sub T} are presented.

  2. Chemical Selectivity and Sensitivity of a 16-Channel Electronic Nose for Trace Vapour Detection

    Directory of Open Access Journals (Sweden)

    Drago Strle

    2017-12-01

    Full Text Available Good chemical selectivity of sensors for detecting vapour traces of targeted molecules is vital to reliable detection systems for explosives and other harmful materials. We present the design, construction and measurements of the electronic response of a 16 channel electronic nose based on 16 differential microcapacitors, which were surface-functionalized by different silanes. The e-nose detects less than 1 molecule of TNT out of 10+12 N2 molecules in a carrier gas in 1 s. Differently silanized sensors give different responses to different molecules. Electronic responses are presented for TNT, RDX, DNT, H2S, HCN, FeS, NH3, propane, methanol, acetone, ethanol, methane, toluene and water. We consider the number density of these molecules and find that silane surfaces show extreme affinity for attracting molecules of TNT, DNT and RDX. The probability to bind these molecules and form a surface-adsorbate is typically 10+7 times larger than the probability to bind water molecules, for example. We present a matrix of responses of differently functionalized microcapacitors and we propose that chemical selectivity of multichannel e-nose could be enhanced by using artificial intelligence deep learning methods.

  3. Synthesis and electronic properties of chemically functionalized graphene on metal surfaces

    International Nuclear Information System (INIS)

    Grüneis, Alexander

    2013-01-01

    A review on the electronic properties, growth and functionalization of graphene on metals is presented. Starting from the derivation of the electronic properties of an isolated graphene layer using the nearest neighbor tight-binding (TB) approximation for π and σ electrons, the TB model is then extended to third-nearest neighbors and interlayer coupling. The latter is relevant to few-layer graphene and graphite. Next, the conditions under which epitaxial graphene can be obtained by chemical vapor deposition are reviewed with a particular emphasis on the Ni(111) surface. Regarding functionalization, I first discuss the intercalation of monolayer Au into the graphene/Ni(111) interface, which renders graphene quasi-free-standing. The Au intercalated quasi-free-standing graphene is then the basis for chemical functionalization. Functionalization of graphene is classified into covalent, ionic and substitutional functionalization. As archetypical examples for these three possibilities I discuss covalent functionalization by hydrogen, ionic functionalization by alkali metals and substitutional functionalization by nitrogen heteroatoms.

  4. Scanning photoelectron microscope for nanoscale three-dimensional spatial-resolved electron spectroscopy for chemical analysis.

    Science.gov (United States)

    Horiba, K; Nakamura, Y; Nagamura, N; Toyoda, S; Kumigashira, H; Oshima, M; Amemiya, K; Senba, Y; Ohashi, H

    2011-11-01

    In order to achieve nondestructive observation of the three-dimensional spatially resolved electronic structure of solids, we have developed a scanning photoelectron microscope system with the capability of depth profiling in electron spectroscopy for chemical analysis (ESCA). We call this system 3D nano-ESCA. For focusing the x-ray, a Fresnel zone plate with a diameter of 200 μm and an outermost zone width of 35 nm is used. In order to obtain the angular dependence of the photoelectron spectra for the depth-profile analysis without rotating the sample, we adopted a modified VG Scienta R3000 analyzer with an acceptance angle of 60° as a high-resolution angle-resolved electron spectrometer. The system has been installed at the University-of-Tokyo Materials Science Outstation beamline, BL07LSU, at SPring-8. From the results of the line-scan profiles of the poly-Si/high-k gate patterns, we achieved a total spatial resolution better than 70 nm. The capability of our system for pinpoint depth-profile analysis and high-resolution chemical state analysis is demonstrated. © 2011 American Institute of Physics

  5. Characterization of Si:O:C:H films fabricated using electron emission enhanced chemical vapour deposition

    International Nuclear Information System (INIS)

    Durrant, Steven F.; Rouxinol, Francisco P.M.; Gelamo, Rogerio V.; Trasferetti, B. Claudio; Davanzo, C.U.; Bica de Moraes, Mario A.

    2008-01-01

    Silicon-based polymers and oxides may be formed when vapours of oxygen-containing organosilicone compounds are exposed to energetic electrons drawn from a hot filament by a bias potential applied to a second electrode in a controlled atmosphere in a vacuum chamber. As little deposition occurs in the absence of the bias potential, electron impact fragmentation is the key mechanism in film fabrication using electron-emission enhanced chemical vapour deposition (EEECVD). The feasibility of depositing amorphous hydrogenated carbon films also containing silicon from plasmas of tetramethylsilane or hexamethyldisiloxane has already been shown. In this work, we report the deposition of diverse films from plasmas of tetraethoxysilane (TEOS)-argon mixtures and the characterization of the materials obtained. The effects of changes in the substrate holder bias (V S ) and of the proportion of TEOS in the mixture (X T ) on the chemical structure of the films are examined by infrared-reflection absorption spectroscopy (IRRAS) at near-normal and oblique incidence using unpolarised and p-polarised, light, respectively. The latter is particularly useful in detecting vibrational modes not observed when using conventional near-normal incidence. Elemental analyses of the film were carried out by X-ray photoelectron spectroscopy (XPS), which was also useful in complementary structural investigations. In addition, the dependencies of the deposition rate on V S and X T are presented

  6. A new route to nanoscale tomographic chemical analysis: Focused ion beam-induced auger electron spectrosocpy

    Science.gov (United States)

    Parvaneh, Hamed

    This research project is aimed to study the application of ion-induced Auger electron spectroscopy (IAES) in combination with the characteristics of focused ion beam (FIB) microscopy for performing chemical spectroscopy and further evaluate its potential for 3-dimensional chemical tomography applications. The mechanism for generation of Auger electrons by bombarding ions is very different from its electron induced counterpart. In the conventional electron-induced Auger electron spectroscopy (EAES), an electron beam with energy typically in the range 1-10kV is used to excite inner-shell (core) electrons of the solid. An electron from a higher electron energy state then de-excites to fill the hole and the extra energy is then transferred to either another electron, i.e. the Auger electron, or generation of an X-ray (photon). In both cases the emitting particles have charac-teristic energies and could be used to identify the excited target atoms. In IAES, however, large excitation cross sections can occur by promotion of in-ner shell electrons through crossing of molecular orbitals. Originally such phenomenological excitation processes were first proposed [3] for bi-particle gas phase collision systems to explain the generation of inner shell vacancies in violent collisions. In addition to excitation of incident or target atoms, due to a much heavier mass of ions compared to electrons, there would also be a substantial momentum transfer from the incident to the target atoms. This may cause the excited target atom to recoil from the lattice site or alternatively sputter off the surface with the possibility of de-excitation while the atom is either in motion in the matrix or traveling in vacuum. As a result, one could expect differences between the spectra induced by incident electrons and ions and interpretation of the IAE spectra requires separate consideration of both excitation and decay processes. In the first stage of the project, a state-of-the-art mass

  7. 51. Meeting of the Chemical Societies: Almanac of Contributions, Vol. Program, 1, 2, 3, 4 Molecular Models (Workshop)

    International Nuclear Information System (INIS)

    Uher, M.; Benes, P.; Carsky, J.; Ctrnactova, H.; Fecenko, J.; Fellner, P.; Hodul, P.; Koprda, V.; Kratochvil, B.; Krkoska, P.; Kuruc, J.; Lehotay, J.; Matousek, J.; Milichovsky, P.; Omastova, M.; Petrus, L. jr.; Petrus, L. sr.; Schwendt, P.; Silny, P.; Sevcik, P.; Toma, S.; Uherova, R.; Zachar, P.

    1999-09-01

    The publication has been set up as a abstracts of the meeting dealing with different chemical problems. The book (Vol. 1) consists of the sections: All-plenary lectures (9 papers); (D) History of the chemistry (14); (K) Didactics of chemistry (32); The book (Vol. 2) consists of the sections: (A) Analytical chemistry (48); (B) Inorganic chemistry (75); (C) Physical chemistry (27); (F) Nuclear chemistry and radioecology (12); (L) Environmental chemistry and toxicology (33); (M) Agricultural chemistry (20). The book (Vol. 3) consists of the sections: (E) Wood, pulp, paper (15); (G) Macromolecular chemistry (42); (H) Organic chemistry, bio-organic chemistry and pharmaceutical chemistry (96); (I) Food chemistry and biochemistry (34); (J) Textile, fibres and foil materials (9). The book (Vol. 4) consists of the workshop Molecular models (3 papers)

  8. Chemical formation of soft metal electrodes for flexible and wearable electronics.

    Science.gov (United States)

    Wang, Dongrui; Zhang, Yaokang; Lu, Xi; Ma, Zhijun; Xie, Chuan; Zheng, Zijian

    2018-06-18

    Flexible and wearable electronics is one major technology after smartphones. It shows remarkable application potential in displays and informatics, robotics, sports, energy harvesting and storage, and medicine. As an indispensable part and the cornerstone of these devices, soft metal electrodes (SMEs) are of great significance. Compared with conventional physical processes such as vacuum thermal deposition and sputtering, chemical approaches for preparing SMEs show significant advantages in terms of scalability, low-cost, and compatibility with the soft materials and substrates used for the devices. This review article provides a detailed overview on how to chemically fabricate SMEs, including the material preparation, fabrication technologies, methods to characterize their key properties, and representative studies on different wearable applications.

  9. A Novel Wearable Electronic Nose for Healthcare Based on Flexible Printed Chemical Sensor Array

    Directory of Open Access Journals (Sweden)

    Panida Lorwongtragool

    2014-10-01

    Full Text Available A novel wearable electronic nose for armpit odor analysis is proposed by using a low-cost chemical sensor array integrated in a ZigBee wireless communication system. We report the development of a carbon nanotubes (CNTs/polymer sensor array based on inkjet printing technology. With this technique both composite-like layer and actual composite film of CNTs/polymer were prepared as sensing layers for the chemical sensor array. The sensor array can response to a variety of complex odors and is installed in a prototype of wearable e-nose for monitoring the axillary odor released from human body. The wearable e-nose allows the classification of different armpit odors and the amount of the volatiles released as a function of level of skin hygiene upon different activities.

  10. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    Energy Technology Data Exchange (ETDEWEB)

    Lollobrigida, V. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F. [Istituto Nazionale di Ricerca Metrologica (INRIM), I-10135 Torino (Italy); Borgatti, F. [CNR, Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), I-40129 Bologna (Italy); Torelli, P.; Panaccione, G. [CNR, Istituto Officina dei Materiali (IOM), Lab. TASC, I-34149 Trieste (Italy); Tortora, L. [Laboratorio di Analisi di Superficie, Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Ingegneria Meccanica, Università Tor Vergata, I-00133 Rome (Italy); Stefani, G.; Offi, F. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy)

    2014-05-28

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  11. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    Science.gov (United States)

    Lollobrigida, V.; Basso, V.; Borgatti, F.; Torelli, P.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Tortora, L.; Stefani, G.; Panaccione, G.; Offi, F.

    2014-05-01

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  12. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    International Nuclear Information System (INIS)

    Lollobrigida, V.; Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Borgatti, F.; Torelli, P.; Panaccione, G.; Tortora, L.; Stefani, G.; Offi, F.

    2014-01-01

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  13. Field electron emission characteristics of chemical vapour deposition diamond films with controlled sp2 phase concentration

    International Nuclear Information System (INIS)

    Lu, X.; Yang, Q.; Xiao, C.; Hirose, A.

    2008-01-01

    Diamond films were synthesized in a microwave plasma-enhanced chemical vapour deposition reactor. The microstructure and surface morphology of deposited films were characterized by Raman spectroscope and scanning electron microscope. The sp 2 phase concentration in diamond films was varied and its effect on the field electron emission (FEE) properties was investigated. Diamond films deposited under higher methane concentration exhibit better FEE property including lower turn-on electric field and larger emission current. The predominating factor modifying the FEE property is presumed to be the increase of sp 2 phase concentration. The influence of bias voltage on the FEE property of diamond films is not monotonic. Postgrowth acid treatment reduces the sp 2 phase content in diamond films without changing diamond grain sizes. The corresponding FEE property was degraded

  14. Electronic, structural and chemical effects of charge-transfer at organic/inorganic interfaces

    Science.gov (United States)

    Otero, R.; Vázquez de Parga, A. L.; Gallego, J. M.

    2017-07-01

    During the last decade, interest on the growth and self-assembly of organic molecular species on solid surfaces spread over the scientific community, largely motivated by the promise of cheap, flexible and tunable organic electronic and optoelectronic devices. These efforts lead to important advances in our understanding of the nature and strength of the non-bonding intermolecular interactions that control the assembly of the organic building blocks on solid surfaces, which have been recently reviewed in a number of excellent papers. To a large extent, such studies were possible because of a smart choice of model substrate-adsorbate systems where the molecule-substrate interactions were purposefully kept low, so that most of the observed supramolecular structures could be understood simply by considering intermolecular interactions, keeping the role of the surface always relatively small (although not completely negligible). On the other hand, the systems which are more relevant for the development of organic electronic devices include molecular species which are electron donors, acceptors or blends of donors and acceptors. Adsorption of such organic species on solid surfaces is bound to be accompanied by charge-transfer processes between the substrate and the adsorbates, and the physical and chemical properties of the molecules cannot be expected any longer to be the same as in solution phase. In recent years, a number of groups around the world have started tackling the problem of the adsorption, self- assembly and electronic and chemical properties of organic species which interact rather strongly with the surface, and for which charge-transfer must be considered. The picture that is emerging shows that charge transfer can lead to a plethora of new phenomena, from the development of delocalized band-like electron states at molecular overlayers, to the existence of new substrate-mediated intermolecular interactions or the strong modification of the chemical

  15. Magnetic defects in chemically converted graphene nanoribbons: electron spin resonance investigation

    Directory of Open Access Journals (Sweden)

    Srinivasa Rao Singamaneni

    2014-04-01

    Full Text Available Electronic spin transport properties of graphene nanoribbons (GNRs are influenced by the presence of adatoms, adsorbates and edge functionalization. To improve the understanding of the factors that influence the spin properties of GNRs, local (element spin-sensitive techniques such as electron spin resonance (ESR spectroscopy are important for spintronics applications. Here, we present results of multi-frequency continuous wave (CW, pulse and hyperfine sublevel correlation (HYSCORE ESR spectroscopy measurements performed on oxidatively unzipped graphene nanoribbons (GNRs, which were subsequently chemically converted (CCGNRs with hydrazine. ESR spectra at 336 GHz reveal an isotropic ESR signal from the CCGNRs, of which the temperature dependence of its line width indicates the presence of localized unpaired electronic states. Upon functionalization of CCGNRs with 4-nitrobenzene diazonium tetrafluoroborate, the ESR signal is found to be 2 times narrower than that of pristine ribbons. NH3 adsorption/desorption on CCGNRs is shown to narrow the signal, while retaining the signal intensity and g value. The electron spin-spin relaxation process at 10 K is found to be characterized by slow (163 ns and fast (39 ns components. HYSCORE ESR data demonstrate the explicit presence of protons and 13C atoms. With the provided identification of intrinsic point magnetic defects such as proton and 13C has been reported, which are roadblocks to spin travel in graphene-based materials, this work could help in advancing the present fundamental understanding on the edge-spin (or magnetic-based transport properties of CCGNRs.

  16. Magnetic defects in chemically converted graphene nanoribbons: electron spin resonance investigation

    Energy Technology Data Exchange (ETDEWEB)

    Singamaneni, Srinivasa Rao, E-mail: ssingam@ncsu.edu [INPAC – Institute for Nanoscale Physics and Chemistry, Semiconductor Physics Laboratory, K.U. Leuven, Celestijnenlaan 200D, B–3001 Leuven (Belgium); Materials Science Division, Army Research Office, Research Triangle Park, North Carolina 27709 (United States); Department of Material Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Stesmans, Andre [INPAC – Institute for Nanoscale Physics and Chemistry, Semiconductor Physics Laboratory, K.U. Leuven, Celestijnenlaan 200D, B–3001 Leuven (Belgium); Tol, Johan van [National High Magnetic Field Laboratory, Florida State University, 1800 E. Paul Dirac Drive, Tallahassee, Florida 32310 (United States); Kosynkin, D. V. [Department of Chemistry, Smalley Institute for Nanoscale Science and Technology, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States); Tour, James M. [Department of Chemistry, Smalley Institute for Nanoscale Science and Technology, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States); Department of Mechanical Engineering and Materials Science, Smalley Institute for Nanoscale Science and Technology, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States); Smalley Institute for Nanoscale Science and Technology, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005, USA. (United States)

    2014-04-15

    Electronic spin transport properties of graphene nanoribbons (GNRs) are influenced by the presence of adatoms, adsorbates and edge functionalization. To improve the understanding of the factors that influence the spin properties of GNRs, local (element) spin-sensitive techniques such as electron spin resonance (ESR) spectroscopy are important for spintronics applications. Here, we present results of multi-frequency continuous wave (CW), pulse and hyperfine sublevel correlation (HYSCORE) ESR spectroscopy measurements performed on oxidatively unzipped graphene nanoribbons (GNRs), which were subsequently chemically converted (CCGNRs) with hydrazine. ESR spectra at 336 GHz reveal an isotropic ESR signal from the CCGNRs, of which the temperature dependence of its line width indicates the presence of localized unpaired electronic states. Upon functionalization of CCGNRs with 4-nitrobenzene diazonium tetrafluoroborate, the ESR signal is found to be 2 times narrower than that of pristine ribbons. NH{sub 3} adsorption/desorption on CCGNRs is shown to narrow the signal, while retaining the signal intensity and g value. The electron spin-spin relaxation process at 10 K is found to be characterized by slow (163 ns) and fast (39 ns) components. HYSCORE ESR data demonstrate the explicit presence of protons and {sup 13}C atoms. With the provided identification of intrinsic point magnetic defects such as proton and {sup 13}C has been reported, which are roadblocks to spin travel in graphene-based materials, this work could help in advancing the present fundamental understanding on the edge-spin (or magnetic)-based transport properties of CCGNRs.

  17. The impact of semiconductor, electronics and optoelectronic industries on downstream perfluorinated chemical contamination in Taiwanese rivers

    International Nuclear Information System (INIS)

    Lin, Angela Yu-Chen; Panchangam, Sri Chandana; Lo, Chao-Chun

    2009-01-01

    This study provides the first evidence on the influence of the semiconductor and electronics industries on perfluorinated chemicals (PFCs) contamination in receiving rivers. We have quantified ten PFCs, including perfluoroalkyl sulfonates (PFASs: PFBS, PFHxS, PFOS) and perfluoroalkyl carboxylates (PFCAs: PFHxA, PFHpA, PFOA, PFNA, PFDA, PFUnA, PFDoA) in semiconductor, electronic, and optoelectronic industrial wastewaters and their receiving water bodies (Taiwan's Keya, Touchien, and Xiaoli rivers). PFOS was found to be the major constituent in semiconductor wastewaters (up to 0.13 mg/L). However, different PFC distributions were found in electronics plant wastewaters; PFOA was the most significant PFC, contributing on average 72% to the effluent water samples, followed by PFOS (16%) and PFDA (9%). The distribution of PFCs in the receiving rivers was greatly impacted by industrial sources. PFOS, PFOA and PFDA were predominant and prevalent in all the river samples, with PFOS detected at the highest concentrations (up to 5.4 μg/L). - The semiconductor, electronics and optoelectronic industries are the primary source of PFC contamination in downstream aqueous environments

  18. Homogeneity of Ge-rich nanostructures as characterized by chemical etching and transmission electron microscopy.

    Science.gov (United States)

    Bollani, Monica; Chrastina, Daniel; Montuori, Valeria; Terziotti, Daniela; Bonera, Emiliano; Vanacore, Giovanni M; Tagliaferri, Alberto; Sordan, Roman; Spinella, Corrado; Nicotra, Giuseppe

    2012-02-03

    The extension of SiGe technology towards new electronic and optoelectronic applications on the Si platform requires that Ge-rich nanostructures be obtained in a well-controlled manner. Ge deposition on Si substrates usually creates SiGe nanostructures with relatively low and inhomogeneous Ge content. We have realized SiGe nanostructures with a very high (up to 90%) Ge content. Using substrate patterning, a regular array of nanostructures is obtained. We report that electron microscopy reveals an abrupt change in Ge content of about 20% between the filled pit and the island, which has not been observed in other Ge island systems. Dislocations are mainly found within the filled pit and only rarely in the island. Selective chemical etching and electron energy-loss spectroscopy reveal that the island itself is homogeneous. These Ge-rich islands are possible candidates for electronic applications requiring locally induced stress, and optoelectronic applications which exploit the Ge-like band structure of Ge-rich SiGe.

  19. Homogeneity of Ge-rich nanostructures as characterized by chemical etching and transmission electron microscopy

    International Nuclear Information System (INIS)

    Bollani, Monica; Chrastina, Daniel; Montuori, Valeria; Vanacore, Giovanni M; Tagliaferri, Alberto; Sordan, Roman; Terziotti, Daniela; Bonera, Emiliano; Spinella, Corrado; Nicotra, Giuseppe

    2012-01-01

    The extension of SiGe technology towards new electronic and optoelectronic applications on the Si platform requires that Ge-rich nanostructures be obtained in a well-controlled manner. Ge deposition on Si substrates usually creates SiGe nanostructures with relatively low and inhomogeneous Ge content. We have realized SiGe nanostructures with a very high (up to 90%) Ge content. Using substrate patterning, a regular array of nanostructures is obtained. We report that electron microscopy reveals an abrupt change in Ge content of about 20% between the filled pit and the island, which has not been observed in other Ge island systems. Dislocations are mainly found within the filled pit and only rarely in the island. Selective chemical etching and electron energy-loss spectroscopy reveal that the island itself is homogeneous. These Ge-rich islands are possible candidates for electronic applications requiring locally induced stress, and optoelectronic applications which exploit the Ge-like band structure of Ge-rich SiGe. (paper)

  20. Process and device of elementary and chemical analysis of a sample through a spectral analysis of the secondary electron energies

    International Nuclear Information System (INIS)

    Le Gressus, Claude; Massignon, Daniel; Sopizet, Rene.

    1975-01-01

    The present invention relates to a method of chemical and elementary analysis of samples through a spectral analysis of secondary electrons (Auger electrons) emitted from said sample under a primary monokinetic electron beam concentrated on its surface. Said method is characterized in that the intensity of the primary monokinetic electron beam emitted from an electron gun is modulated at a frequency ω; and in that the secondary electrons of energy E emitted from the sample are then collected. A reference voltage corresponding to the modulation in intensity of the primary electron beam is applied at the input of a phase sensitive detector together with a voltage proportional to the intensity of the flux of said collected secondary electrons to obtain at the output of said detector a voltage proportional to the number of the secondary electrons of energy E. The secondary emission energy spectrum of the sample is then plotted [fr

  1. Entrepreneurship and Human Resources as Important Forces Affecting Electronic Readiness in Building the Information Society in Albania

    Directory of Open Access Journals (Sweden)

    Ermelinda Kordha (Tolica

    2010-12-01

    Full Text Available Today information has become an important element without which society actors cannotachieve their goals. The term “information society” is increasingly used nowadays instead of theterms “production” or “consumption society”, because of the importance and necessity of informationin today's dynamic environment. In these conditions, even Albania is trying to give the properimportance and emphasis to, not just the use of information, but to the use of tools and technologiesthat enable efficiency in the collection, storage, processing, and distribution of data and the useinformation. Thus, information and communication technologies (ICT, are finding today in theAlbanian society, a steadily increasing use. For the Albanian Government has established andimplements the strategy is the national information and communication technologies (ICT.

  2. Chemical and engineering approaches to enable organic field-effect transistors for electronic skin applications.

    Science.gov (United States)

    Sokolov, Anatoliy N; Tee, Benjamin C-K; Bettinger, Christopher J; Tok, Jeffrey B-H; Bao, Zhenan

    2012-03-20

    Skin is the body's largest organ and is responsible for the transduction of a vast amount of information. This conformable material simultaneously collects signals from external stimuli that translate into information such as pressure, pain, and temperature. The development of an electronic material, inspired by the complexity of this organ is a tremendous, unrealized engineering challenge. However, the advent of carbon-based electronics may offer a potential solution to this long-standing problem. In this Account, we describe the use of an organic field-effect transistor (OFET) architecture to transduce mechanical and chemical stimuli into electrical signals. In developing this mimic of human skin, we thought of the sensory elements of the OFET as analogous to the various layers and constituents of skin. In this fashion, each layer of the OFET can be optimized to carry out a specific recognition function. The separation of multimodal sensing among the components of the OFET may be considered a "divide and conquer" approach, where the electronic skin (e-skin) can take advantage of the optimized chemistry and materials properties of each layer. This design of a novel microstructured gate dielectric has led to unprecedented sensitivity for tactile pressure events. Typically, pressure-sensitive components within electronic configurations have suffered from a lack of sensitivity or long mechanical relaxation times often associated with elastomeric materials. Within our method, these components are directly compatible with OFETs and have achieved the highest reported sensitivity to date. Moreover, the tactile sensors operate on a time scale comparable with human skin, making them ideal candidates for integration as synthetic skin devices. The methodology is compatible with large-scale fabrication and employs simple, commercially available elastomers. The design of materials within the semiconductor layer has led to the incorporation of selectivity and sensitivity within

  3. The effects of high electronic energy loss on the chemical modification of polyimide

    CERN Document Server

    SunYouMei; Jin Yun Fan; Liu Chang Long; LiuJie; Wang Zhi Guang; Zhang Qi; Zhu Zhi Yong

    2002-01-01

    In order to observe the role of electronic energy loss (dE/dX) sub e on chemical modification of polyimide (PI), the multi-layer stacks (corresponding to different dE/dX) were irradiated by different swift heavy ions (1.37 GeV Ar sup 4 sup 0 , 1.98 GeV Kr sup 8 sup 4 , 1.755 GeV Xe sup 1 sup 3 sup 6 and 2.636 GeV U sup 2 sup 3 sup 8) under vacuum and room temperature. The chemical changes of modified PI films were studied by Fourier transform infrared (FTIR) and ultraviolet/visible (UV/Vis) absorption spectroscopy. The degradation of PI was investigated in the fluence range from 1x10 sup 1 sup 0 to 5.5x10 sup 1 sup 2 ions/cm sup 2 and different electronic energy loss from 0.77 to 11.5 keV/nm. The FTIR results show the absorbance of the typical function group decrease exponentially as a function of fluence. The alkyne end group was found after irradiation and its formation radii were 5.6 and 5.9 nm corresponding to 8.8 and 11.5 keV/nm Xe irradiation respectively. UV/Vis analysis indicates the radiation induced...

  4. The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study

    International Nuclear Information System (INIS)

    Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg

    2015-01-01

    The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound

  5. Remediation of electronic waste polluted soil using a combination of persulfate oxidation and chemical washing.

    Science.gov (United States)

    Chen, Fu; Luo, Zhanbin; Liu, Gangjun; Yang, Yongjun; Zhang, Shaoliang; Ma, Jing

    2017-12-15

    Laboratory experiments were conducted to investigate the efficiency of a simultaneous chemical extraction and oxidation for removing persistent organic pollutants (POPs) and toxic metals from an actual soil polluted by the recycling activity of electronic waste. Various chemicals, including hydroxypropyl-β-cyclodextrin (HPCD), citric acid (CA) and sodium persulfate (SP) were applied synchronously with Fe 2+ activated oxidation to enhance the co-removal of both types of pollutants. It is found that the addition of HPCD can enhance POPs removal through solubilization of POPs and iron chelation; while the CA-chelated Fe 2+ activation process is effective for extracting metals and degrading residual POPs. Under the optimized reagent conditions, 69.4% Cu, 78.1% Pb, 74.6% Ni, 97.1% polychlorinated biphenyls, 93.8% polycyclic aromatic hydrocarbons, and 96.4% polybrominated diphenylethers were removed after the sequential application of SP-HPCD-Fe 2+ and SP-CA-Fe 2+ processes with a duration of 180 and 240 min, respectively. A high dehalogenation efficiency (84.8% bromine and 86.2% chlorine) is observed, suggesting the low accumulation of halogen-containing organic intermediates. The remediated soil can satisfy the national soil quality standard of China. Collectively, co-contaminated soil can be remediated with reasonable time and capital costs through simultaneous application of persulfate oxidation and chemical extraction. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Heteromolecular metal–organic interfaces: Electronic and structural fingerprints of chemical bonding

    International Nuclear Information System (INIS)

    Stadtmüller, Benjamin; Schröder, Sonja; Kumpf, Christian

    2015-01-01

    Highlights: • We present a study of molecular donor–acceptor blends adsorbed on Ag(1 1 1). • Geometric and electronic structure of blends and pristine phases are compared. • The surface bonding of the acceptor is strengthened, that of the donor weakened. • But counter intuitively, the acceptor (donor) bond length becomes larger (smaller). • This contradiction is resolved by a model based on charge transfer via the surface. - Abstract: Beside the fact that they attract highest interest in the field of organic electronics, heteromolecular structures adsorbed on metal surfaces, in particular donor–acceptor blends, became a popular field in fundamental science, possibly since some surprising and unexpected behaviors were found for such systems. One is the apparent breaking of a rather fundamental rule in chemistry, namely that stronger chemical bonds go along with shorter bond lengths, as it is, e.g., well-known for the sequence from single to triple bonds. In this review we summarize the results of heteromolecular monolayer structures adsorbed on Ag(1 1 1), which – regarding this rule – behave in a counterintuitive way. The charge acceptor moves away from the substrate while its electronic structure indicates a stronger chemical interaction, indicated by a shift of the formerly lowest unoccupied molecular orbital toward higher binding energies. The donor behaves in the opposite way, it gives away charge, hence, electronically the bonding to the surface becomes weaker, but at the same time it also approaches the surface. It looks as if the concordant link between electronic and geometric structure was broken. But both effects can be explained by a substrate-mediated charge transfer from the donor to the acceptor. The charge reorganization going along with this transfer is responsible for both, the lifting-up of the acceptor molecule and the filling of its LUMO, and also for the reversed effects at the donor molecules. In the end, both molecules

  7. Electron transport characteristics of silicon nanowires by metal-assisted chemical etching

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Yangyang; Wang, Zhen; Zhang, Mingliang; Wang, Xiaodong, E-mail: xdwang@semi.ac.cn; Ji, An; Yang, Fuhua [Engineering Research Center for Semiconductor Integrated Technology, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083 (China)

    2014-03-15

    The electron transport characteristics of silicon nanowires (SiNWs) fabricated by metal-assisted chemical etching with different doping concentrations were studied. By increasing the doping concentration of the starting Si wafer, the resulting SiNWs were prone to have a rough surface, which had important effects on the contact and the electron transport. A metal-semiconductor-metal model and a thermionic field emission theory were used to analyse the current-voltage (I-V) characteristics. Asymmetric, rectifying and symmetric I-V curves were obtained. The diversity of the I-V curves originated from the different barrier heights at the two sides of the SiNWs. For heavily doped SiNWs, the critical voltage was one order of magnitude larger than that of the lightly doped, and the resistance obtained by differentiating the I-V curves at large bias was also higher. These were attributed to the lower electron tunnelling possibility and higher contact barrier, due to the rough surface and the reduced doping concentration during the etching process.

  8. Electron transport characteristics of silicon nanowires by metal-assisted chemical etching

    Directory of Open Access Journals (Sweden)

    Yangyang Qi

    2014-02-01

    Full Text Available The electron transport characteristics of silicon nanowires (SiNWs fabricated by metal-assisted chemical etching with different doping concentrations were studied. By increasing the doping concentration of the starting Si wafer, the resulting SiNWs were prone to have a rough surface, which had important effects on the contact and the electron transport. A metal-semiconductor-metal model and a thermionic field emission theory were used to analyse the current-voltage (I-V characteristics. Asymmetric, rectifying and symmetric I-V curves were obtained. The diversity of the I-V curves originated from the different barrier heights at the two sides of the SiNWs. For heavily doped SiNWs, the critical voltage was one order of magnitude larger than that of the lightly doped, and the resistance obtained by differentiating the I-V curves at large bias was also higher. These were attributed to the lower electron tunnelling possibility and higher contact barrier, due to the rough surface and the reduced doping concentration during the etching process.

  9. Electron transport characteristics of silicon nanowires by metal-assisted chemical etching

    Science.gov (United States)

    Qi, Yangyang; Wang, Zhen; Zhang, Mingliang; Wang, Xiaodong; Ji, An; Yang, Fuhua

    2014-03-01

    The electron transport characteristics of silicon nanowires (SiNWs) fabricated by metal-assisted chemical etching with different doping concentrations were studied. By increasing the doping concentration of the starting Si wafer, the resulting SiNWs were prone to have a rough surface, which had important effects on the contact and the electron transport. A metal-semiconductor-metal model and a thermionic field emission theory were used to analyse the current-voltage (I-V) characteristics. Asymmetric, rectifying and symmetric I-V curves were obtained. The diversity of the I-V curves originated from the different barrier heights at the two sides of the SiNWs. For heavily doped SiNWs, the critical voltage was one order of magnitude larger than that of the lightly doped, and the resistance obtained by differentiating the I-V curves at large bias was also higher. These were attributed to the lower electron tunnelling possibility and higher contact barrier, due to the rough surface and the reduced doping concentration during the etching process.

  10. Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

    Science.gov (United States)

    Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

    2014-05-01

    We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

  11. The one-electron oxidation of a dithiolate molecule: The importance of chemical intuition

    International Nuclear Information System (INIS)

    Bushnell, Eric A. C.; Burns, Thomas D.; Boyd, Russell J.

    2014-01-01

    A series of nine commonly used density functional methods were assessed to accurately predict the oxidation potential of the (C 2 H 2 S 2 −2 /C 2 H 2 S 2 •− ) redox couple. It was found that due to their greater tendency for charge delocalization the GGA functionals predict a structure where the radical electron is delocalized within the alkene backbone of C 2 H 2 S 2 •− , whereas the hybrid functionals and the reference QCISD/cc-pVTZ predict that the radical electron remains localized on the sulfurs. However, chemical intuition suggests that the results obtained with the GGA functionals should be correct. Indeed, with the use of the geometries obtained at the HCTH/6-311++G(3df,3pd) level of theory both the QCISD and hybrid DFT methods yield a molecule with a delocalized electron. Notably, this new molecule lies at least 53 kJ mol −1 lower in energy than the previously optimized one that had a localized radical. Using these new structures the calculated oxidation potential was found to be 2.71–2.97 V for the nine DFT functionals tested. The M06-L functional provided the best agreement with the QCISD/cc-pVTZ reference oxidation potential of 3.28 V

  12. Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

    International Nuclear Information System (INIS)

    Lichtenberger, D.L.

    1991-10-01

    The formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies has been developed into a single equation which unifies the treatment of covalent bonds, ionic bonds, and partially ionic bonds. This relationship has been used to clarify the fundamental thermodynamic information relating to metal-hydrogen, metal-alkyl, and metal-metal bond energies. We have been able to obtain a direct observation and measurement of the stabilization energy provided by the agostic interaction of the C-H bond with the metal. The ionization energies have also been used to correlate the rates of carbonyl substitution reactions of (η 5 -C 5 H 4 X)Rh(CO) 2 complexes, and to reveal the electronic factors that control the stability of the transition state. The extent that the electronic features of these bonding interactions transfer to other chemical systems is being investigated in terms of the principle of additivity of ligand electronic effects. Specific examples under study include metal- phosphines, metal-halides, and metallocenes. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C 60 molecule, buckminsterfullerene, and its interaction with a metal surface. The high-resolution valence ionizations in the gas phase reveal the high symmetry of the molecule, and studies of thin films of C 60 reveal weak intermolecular interactions. Scanning tunneling and atomic force microscopy reveal the arrangement of spherical molecules on gold substrates, with significant delocalization of charge from the metal surface. 21 refs

  13. The one-electron oxidation of a dithiolate molecule: the importance of chemical intuition.

    Science.gov (United States)

    Bushnell, Eric A C; Burns, Thomas D; Boyd, Russell J

    2014-05-14

    A series of nine commonly used density functional methods were assessed to accurately predict the oxidation potential of the (C2H2S2(-2)/C2H2S2(•-)) redox couple. It was found that due to their greater tendency for charge delocalization the GGA functionals predict a structure where the radical electron is delocalized within the alkene backbone of C2H2S2(•-), whereas the hybrid functionals and the reference QCISD/cc-pVTZ predict that the radical electron remains localized on the sulfurs. However, chemical intuition suggests that the results obtained with the GGA functionals should be correct. Indeed, with the use of the geometries obtained at the HCTH/6-311++G(3df,3pd) level of theory both the QCISD and hybrid DFT methods yield a molecule with a delocalized electron. Notably, this new molecule lies at least 53 kJ mol(-1) lower in energy than the previously optimized one that had a localized radical. Using these new structures the calculated oxidation potential was found to be 2.71-2.97 V for the nine DFT functionals tested. The M06-L functional provided the best agreement with the QCISD/cc-pVTZ reference oxidation potential of 3.28 V.

  14. The one-electron oxidation of a dithiolate molecule: The importance of chemical intuition

    Energy Technology Data Exchange (ETDEWEB)

    Bushnell, Eric A. C.; Burns, Thomas D.; Boyd, Russell J., E-mail: russell.boyd@dal.ca [Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4R2 (Canada)

    2014-05-14

    A series of nine commonly used density functional methods were assessed to accurately predict the oxidation potential of the (C{sub 2}H{sub 2}S{sub 2}{sup −2}/C{sub 2}H{sub 2}S{sub 2}{sup •−}) redox couple. It was found that due to their greater tendency for charge delocalization the GGA functionals predict a structure where the radical electron is delocalized within the alkene backbone of C{sub 2}H{sub 2}S{sub 2}{sup •−}, whereas the hybrid functionals and the reference QCISD/cc-pVTZ predict that the radical electron remains localized on the sulfurs. However, chemical intuition suggests that the results obtained with the GGA functionals should be correct. Indeed, with the use of the geometries obtained at the HCTH/6-311++G(3df,3pd) level of theory both the QCISD and hybrid DFT methods yield a molecule with a delocalized electron. Notably, this new molecule lies at least 53 kJ mol{sup −1} lower in energy than the previously optimized one that had a localized radical. Using these new structures the calculated oxidation potential was found to be 2.71–2.97 V for the nine DFT functionals tested. The M06-L functional provided the best agreement with the QCISD/cc-pVTZ reference oxidation potential of 3.28 V.

  15. The impact of semiconductor, electronics and optoelectronic industries on downstream perfluorinated chemical contamination in Taiwanese rivers.

    Science.gov (United States)

    Lin, Angela Yu-Chen; Panchangam, Sri Chandana; Lo, Chao-Chun

    2009-04-01

    This study provides the first evidence on the influence of the semiconductor and electronics industries on perfluorinated chemicals (PFCs) contamination in receiving rivers. We have quantified ten PFCs, including perfluoroalkyl sulfonates (PFASs: PFBS, PFHxS, PFOS) and perfluoroalkyl carboxylates (PFCAs: PFHxA, PFHpA, PFOA, PFNA, PFDA, PFUnA, PFDoA) in semiconductor, electronic, and optoelectronic industrial wastewaters and their receiving water bodies (Taiwan's Keya, Touchien, and Xiaoli rivers). PFOS was found to be the major constituent in semiconductor wastewaters (up to 0.13 mg/L). However, different PFC distributions were found in electronics plant wastewaters; PFOA was the most significant PFC, contributing on average 72% to the effluent water samples, followed by PFOS (16%) and PFDA (9%). The distribution of PFCs in the receiving rivers was greatly impacted by industrial sources. PFOS, PFOA and PFDA were predominant and prevalent in all the river samples, with PFOS detected at the highest concentrations (up to 5.4 microg/L).

  16. Microelectrode voltammetry of multi-electron transfers complicated by coupled chemical equilibria: a general theory for the extended square scheme.

    Science.gov (United States)

    Laborda, Eduardo; Gómez-Gil, José María; Molina, Angela

    2017-06-28

    A very general and simple theoretical solution is presented for the current-potential-time response of reversible multi-electron transfer processes complicated by homogeneous chemical equilibria (the so-called extended square scheme). The expressions presented here are applicable regardless of the number of electrons transferred and coupled chemical processes, and they are particularized for a wide variety of microelectrode geometries. The voltammetric response of very different systems presenting multi-electron transfers is considered for the most widely-used techniques (namely, cyclic voltammetry, square wave voltammetry, differential pulse voltammetry and steady state voltammetry), studying the influence of the microelectrode geometry and the number and thermodynamics of the (electro)chemical steps. Most appropriate techniques and procedures for the determination of the 'interaction' between successive transfers are discussed. Special attention is paid to those situations where homogeneous chemical processes, such as protonation, complexation or ion association, affect the electrochemical behaviour of the system by different stabilization of the oxidation states.

  17. Changes in the chemical structure of polytetrafluoroethylene induced by electron beam irradiation in the molten state

    CERN Document Server

    Lappan, U; Lunkwitz, K

    2000-01-01

    Polytetrafluoroethylene (PTFE) was exposed to electron beam radiation at elevated temperature above the melting point under nitrogen atmosphere and in vacuum for comparison. Fourier-transform infrared (FTIR) spectroscopy was used to study the changes in the chemical structure. The irradiation under nitrogen atmosphere leads to the same structures as described recently for PTFE irradiated in vacuum. Trifluoromethyl branches and double bond structures were detected. The concentrations of terminal and internal double bonds are higher after irradiation under nitrogen than in vacuum. Annealing experiments have shown that the thermal oxidative stability of the radiation-modified PTFE is reduced compared to unirradiated PTFE. The reason are the formation of unstable structures such as double bonds.

  18. Comparative study of tantalum deposition by chemical vapor deposition and electron beam vacuum evaporation

    International Nuclear Information System (INIS)

    Spitz, J.; Chevallier, J.

    1975-01-01

    The coating by tantalum of steel parts has been carried out by the two following methods: chemical vapor deposition by hydrogen reduction of TaCl 5 (temperature=1100 deg C, pressure=200 mmHg, H 2 /TaCl 5 =10); electron beam vacuum evaporation. In this case Ta was firstly condensed by ion plating (P(Ar)=5x10 -3 up to 2x10 -2 mmHg; U(c)=3 to -4kV and J(c)=0.2 to 1mAcm -2 ) in order to ensure a good adhesion between deposit and substrate; then by vacuum condensation (substrate temperature: 300 to 650 deg C) to ensure that the coating is impervious to HCl an H 2 SO 4 acids. The advantages and inconveniences of each method are discussed [fr

  19. Electronic waste: chemical characterization glasses of tubes cathode rays with viability for recycling

    International Nuclear Information System (INIS)

    Lima, Norma Maria O.; Morais, Crislene R. Silva; Lima, Lenilde Mergia Ribeiro

    2011-01-01

    Electronic waste, or e-waste, often makes incorrect destinations, which causes serious environmental problems. The aim of this study was to analyze the X-ray fluorescence to study the recycling technology for the glass of Cathode Ray Tubes or, popularly, 'picture tubes', identified by the acronym CRT (Cathode Ray Tubes), which integrate computer monitors. It was observed that the glass screen and funnel analyzed have different chemical compositions. As the silicon oxide (SiO2), the largest component of these glasses percentage 59.89% and 48.63% respectively for the screen and funnel this oxide is responsible for forming the vitreous network. The study of recycling of computer monitors it is important, since about 45% of existing materials on a monitor are made of glass, since it is 100% recyclable and can be reused, thus reducing the amount of waste deposited in the environment. (author)

  20. Solvated electron: criticism of a suggested correlation of chemical potential with optical absorption energy

    International Nuclear Information System (INIS)

    Farhataziz, M.

    1984-01-01

    A recent theoretical treatment of the absorption spectrum of the solvated electron, e - sub(s), maintains that rigorously μ 0 >= -0.75 Esub(av), which gives empirical relationship, μ 0 >= -(0.93 +- 0.02)Esub(max). For e - sub(s) in a particular solvent at a temperature and pressure, μ 0 , Esub(av) and Esub(max) are standard chemical potential, average energy of the absorption spectrum and the energy at the absorption maximum respectively. The temperature and pressure effects on the absorption spectrum of e - sub(s) in water and liquid ammonia do not support the equality sign in the above cited relationships. The implications of inequality expressed above are discussed for e - sub(s) in water and liquid ammonia. (author)

  1. Development of fabric-based chemical gas sensors for use as wearable electronic noses.

    Science.gov (United States)

    Seesaard, Thara; Lorwongtragool, Panida; Kerdcharoen, Teerakiat

    2015-01-16

    Novel gas sensors embroidered into fabric substrates based on polymers/ SWNT-COOH nanocomposites were proposed in this paper, aiming for their use as a wearable electronic nose (e-nose). The fabric-based chemical gas sensors were fabricated by two main processes: drop coating and embroidery. Four potential polymers (PVC, cumene-PSMA, PSE and PVP)/functionalized-SWCNT sensing materials were deposited onto interdigitated electrodes previously prepared by embroidering conductive thread on a fabric substrate to make an optimal set of sensors. After preliminary trials of the obtained sensors, it was found that the sensors yielded a electrical resistance in the region of a few kilo-Ohms. The sensors were tested with various volatile compounds such as ammonium hydroxide, ethanol, pyridine, triethylamine, methanol and acetone, which are commonly found in the wastes released from the human body. These sensors were used to detect and discriminate between the body odors of different regions and exist in various forms such as the urine, armpit and exhaled breath odor. Based on a simple pattern recognition technique, we have shown that the proposed fabric-based chemical gas sensors can discriminate the human body odor from two persons.

  2. Characterization of plutonium-bearing wastes by chemical analysis and analytical electron microscopy

    International Nuclear Information System (INIS)

    Behrens, R.G.; Buck, E.C.; Dietz, N.L.; Bates, J.K.; Van Deventer, E.; Chaiko, D.J.

    1995-09-01

    This report summarizes the results of characterization studies of plutonium-bearing wastes produced at the US Department of Energy weapons production facilities. Several different solid wastes were characterized, including incinerator ash and ash heels from Rocky Flats Plant and Los Alamos National Laboratory; sand, stag, and crucible waste from Hanford; and LECO crucibles from the Savannah River Site. These materials were characterized by chemical analysis and analytical electron microscopy. The results showed the presence of discrete PuO 2 PuO 2-x , and Pu 4 O 7 phases, of about 1μm or less in size, in all of the samples examined. In addition, a number of amorphous phases were present that contained plutonium. In all the ash and ash heel samples examined, plutonium phases were found that were completely surrounded by silicate matrices. Consequently, to achieve optimum plutonium recovery in any chemical extraction process, extraction would have to be coupled with ultrafine grinding to average particle sizes of less than 1 μm to liberate the plutonium from the surrounding inert matrix

  3. Development of Fabric-Based Chemical Gas Sensors for Use as Wearable Electronic Noses

    Directory of Open Access Journals (Sweden)

    Thara Seesaard

    2015-01-01

    Full Text Available Novel gas sensors embroidered into fabric substrates based on polymers/ SWNT-COOH nanocomposites were proposed in this paper, aiming for their use as a wearable electronic nose (e-nose. The fabric-based chemical gas sensors were fabricated by two main processes: drop coating and embroidery. Four potential polymers (PVC, cumene-PSMA, PSE and PVP/functionalized-SWCNT sensing materials were deposited onto interdigitated electrodes previously prepared by embroidering conductive thread on a fabric substrate to make an optimal set of sensors. After preliminary trials of the obtained sensors, it was found that the sensors yielded a electrical resistance in the region of a few kilo-Ohms. The sensors were tested with various volatile compounds such as ammonium hydroxide, ethanol, pyridine, triethylamine, methanol and acetone, which are commonly found in the wastes released from the human body. These sensors were used to detect and discriminate between the body odors of different regions and exist in various forms such as the urine, armpit and exhaled breath odor. Based on a simple pattern recognition technique, we have shown that the proposed fabric-based chemical gas sensors can discriminate the human body odor from two persons.

  4. Chemical effects of low-energy electron impact on hydrocarbons in the gas phase. II. Propene

    International Nuclear Information System (INIS)

    Derai, R.; Danon, J.

    1977-01-01

    The chemical effects of low-energy (3.5 to 15.0 eV) electron impact on propene were investigated. The setup used for the irradiations has previously been described. Appearance curves for stable products were determined, from which correlations between products and precursors were deduced. In the excitation range, the main precursors are the triplet state at 4.4 eV and various singlet states around 7.0 and 9.0 eV. Above the ionization potential, contribution from superexcited molecules and ions was noted. Superexcited molecules are formed with a much higher cross section than excited molecules. A reaction scheme was proposed to account for the chemical effects associated with excited states and the yields of excited molecules in dissociating states were derived from experimental data. Results concerning the fragmentation of propene excited in singlet states conform to photolysis data. The following new results were obtained: the decomposition of propene excited in the triplet state at 4.4 eV involves mainly C--C bond rupture; the decomposition processes of superexcited and excited molecules are similar. A higher degree of fragmentation is observed in the case of superexcited molecules

  5. Conformational, structural, vibrational, electronic and quantum chemical investigations of cis-2-methoxycinnamic acid

    Science.gov (United States)

    Arjunan, V.; Anitha, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng

    2015-01-01

    The Fourier transform infrared (FTIR) and FT-Raman spectra of cis-2-methoxycinnamic acid have been measured in the range 4000-400 and 4000-100 cm-1, respectively. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT-Raman data. The geometry was optimised without any symmetry constrains using the DFT/B3LYP method utilising 6-311++G∗∗ and cc-pVTZ basis sets. The thermodynamic stability and chemical reactivity descriptors of the molecule have been determined. The exact environment of C and H of the molecule has been analysed by NMR spectroscopies through 1H and 13C NMR chemical shifts of the molecule. The energies of the frontier molecular orbitals have also been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. The vibrational frequencies which were determined experimentally are compared with those obtained theoretically from density functional theory (DFT) gradient calculations employing the B3LYP/6-311++G∗∗ and cc-pVTZ methods.

  6. An infrared free-electron laser for the Chemical Dynamics Research Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Vaughan, D. (comp.)

    1992-04-01

    This document describes a free-electron laser (FEL) proposed as part of the Chemical Dynamics Research Laboratory (CDRL), a user facility that also incorporates several advanced lasers of conventional design and two beamlines for the ALS. The FEL itself addresses the needs of the chemical sciences community for a high-brightness, tunable source covering a broad region of the infrared spectrum -- from 3 to 50 {mu}m. All of these sources, together with a variety of sophisticated experimental stations, will be housed in a new building to be located adjacent to the ALS. The radiation sources can be synchronized to permit powerful two-color, pump-probe experiments that will further our fundamental understanding of chemical dynamics at the molecular level, especially those aspects relevant to practical issues in combustion chemistry. The technical approach adopted in this design makes use of superconducting radiofrequency (SCRF) accelerating structures. The primary motivation for adopting this approach was to meet the user requirement for wavelength stability equal to one part in 10{sup 4}. Previous studies concluded that a wavelength stability of only one part in 10{sup 3} could be achieved with currently available room-temperature technology. In addition, the superconducting design operates in a continuous-wave (cw) mode and hence offers considerably higher average optical output power. It also allows for various pulse-gating configurations that will permit simultaneous multiuser operations. A summary of the comparative performance attainable with room-temperature and superconducting designs is given. The FEL described in this report provides a continuous train of 30-ps micropulses, with 100{mu}J of optical energy per micropulse, at a repetition rate of 6.1 MHz. The device can also deliver pulses at a cw repetition rate of 12.2 MHz, with a peak power of 50 {mu}J per micropulse. 70 ref.

  7. An infrared free-electron laser for the Chemical Dynamics Research Laboratory. Design report

    Energy Technology Data Exchange (ETDEWEB)

    Vaughan, D. [comp.

    1992-04-01

    This document describes a free-electron laser (FEL) proposed as part of the Chemical Dynamics Research Laboratory (CDRL), a user facility that also incorporates several advanced lasers of conventional design and two beamlines for the ALS. The FEL itself addresses the needs of the chemical sciences community for a high-brightness, tunable source covering a broad region of the infrared spectrum -- from 3 to 50 {mu}m. All of these sources, together with a variety of sophisticated experimental stations, will be housed in a new building to be located adjacent to the ALS. The radiation sources can be synchronized to permit powerful two-color, pump-probe experiments that will further our fundamental understanding of chemical dynamics at the molecular level, especially those aspects relevant to practical issues in combustion chemistry. The technical approach adopted in this design makes use of superconducting radiofrequency (SCRF) accelerating structures. The primary motivation for adopting this approach was to meet the user requirement for wavelength stability equal to one part in 10{sup 4}. Previous studies concluded that a wavelength stability of only one part in 10{sup 3} could be achieved with currently available room-temperature technology. In addition, the superconducting design operates in a continuous-wave (cw) mode and hence offers considerably higher average optical output power. It also allows for various pulse-gating configurations that will permit simultaneous multiuser operations. A summary of the comparative performance attainable with room-temperature and superconducting designs is given. The FEL described in this report provides a continuous train of 30-ps micropulses, with 100{mu}J of optical energy per micropulse, at a repetition rate of 6.1 MHz. The device can also deliver pulses at a cw repetition rate of 12.2 MHz, with a peak power of 50 {mu}J per micropulse. 70 ref.

  8. DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

    Science.gov (United States)

    Arjunan, V; Thillai Govindaraja, S; Jose, Sujin P; Mohan, S

    2014-07-15

    The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. The Impact of Electronic Commerce on the Development of Nowadays Society: an Economic and a Managerial Perspective – A Case Study on Romania’s Experience

    Directory of Open Access Journals (Sweden)

    Cristina Raluca Popescu

    2015-12-01

    Full Text Available The paper entitled “The Impact of Electronic Commerce on the Development of Nowadays Society: an Economic and a Managerial Perspective – A Case Study on Romania’s Experience” presents the electronic commerce with its definitions, historical evolution and importance, it’s the main forms, the advantages and disadvantages of e-commerce, the electronic commerce versus traditional commerce as well as the electronic commerce in Romania. In this research we have emphasised the role and the importance of the e-commerce in comparison with the traditional commerce, stressing the fact that it has many advantages that underpin the on-going development and success of this trade: time; the availability of virtual stores: program almost non-stop, every day of the year; the possibility of free decision; the possibility of purchasing products even outside the borders of the country the buyer; communication, particularly internationally, low cost, the relations with suppliers and customers and its importance for small businesses using e-commerce which can compete with large companies

  10. Electronic tongue - an array of non-specific chemical sensors - for analysis of radioactive solutions

    International Nuclear Information System (INIS)

    Legin, A.; Rudnitskaya, A.; Babain, V.

    2006-01-01

    Multisensor systems, combining chemical sensor arrays with multivariate data processing engines (electronic tongue) rapidly and successfully developing in the last years are capable of simultaneous quantitative analysis of several species, e.g. metals, in complex real solutions. The expansion of the metals (metal ions) and species to be detected in radioactive waste requires permanent enhancement of sensing materials and sensors, with seriously different properties from those known earlier. A prospective direction of R and D of novel sensing materials is exploitation of radiochemical extraction systems and application of extraction substances as active components of new sensors. The sensors based on bidentate phosphorous organic compounds and their combinations with chlorinated cobalt dicarbollide displayed high sensitivity and selectivity to rare-earth metal ions La 3+ , Pr 3+ , Nd 3+ , Eu 3+ . The results indicated good promise for the development of novel analytical tools for detection of multivalent metal cations in different media, particularly in corrosive solutions such as radioactive wastes and solutions derived from spent nuclear fuel. The sensors and sensor arrays made on their basis can play an important role in the development of 'electronic tongue' systems for rapid analytical determinations of different components in complex radioactive solutions

  11. Miniature Variable Pressure Scanning Electron Microscope for In-Situ Imaging and Chemical Analysis

    Science.gov (United States)

    Gaskin, Jessica A.; Jerman, Gregory; Gregory, Don; Sampson, Allen R.

    2012-01-01

    NASA Marshall Space Flight Center (MSFC) is leading an effort to develop a Miniaturized Variable Pressure Scanning Electron Microscope (MVP-SEM) for in-situ imaging and chemical analysis of uncoated samples. This instrument development will be geared towards operation on Mars and builds on a previous MSFC design of a mini-SEM for the moon (funded through the NASA Planetary Instrument Definition and Development Program). Because Mars has a dramatically different environment than the moon, modifications to the MSFC lunar mini-SEM are necessary. Mainly, the higher atmospheric pressure calls for the use of an electron gun that can operate at High Vacuum, rather than Ultra-High Vacuum. The presence of a CO2-rich atmosphere also allows for the incorporation of a variable pressure system that enables the in-situ analysis of nonconductive geological specimens. Preliminary testing of Mars meteorites in a commercial Environmental SEM(Tradmark) (FEI) confirms the usefulness of lowcurrent/low-accelerating voltage imaging and highlights the advantages of using the Mars atmosphere for environmental imaging. The unique capabilities of the MVP-SEM make it an ideal tool for pursuing key scientific goals of NASA's Flagship Mission Max-C; to perform in-situ science and collect and cache samples in preparation for sample return from Mars.

  12. Electrochemical/chemical oxidation of bisphenol A in a four-electron/two-proton process in aprotic organic solvents

    International Nuclear Information System (INIS)

    Chan, Ya Yun; Yue, Yanni; Li, Yongxin; Webster, Richard D.

    2013-01-01

    Graphical abstract: - Highlights: • Bisphenol A undergoes a chemically irreversible voltammetric oxidation process. • Chemical oxidation was performed to overcome adsorption effects that cause electrode fouling. • A new product was isolated from chemical oxidation with 4 mol equiv. of the one-electron oxidant, NO + . • The oxidative mechanism was proposed to be a four-electron/two-proton process. - Abstract: The electrochemical behavior of bisphenol A (BPA) was examined using cyclic voltammetry, bulk electrolysis and chemical oxidation in aprotic organic solvents. It was found that BPA undergoes a chemically irreversible voltammetric oxidation process to form compounds that cannot be electrochemically converted back to the starting materials on the voltammetric timescale. To overcome the effects of electrode fouling during controlled potential electrolysis experiments, NO + was used as a one-electron chemical oxidant. A new product, hydroxylated bisdienone was isolated from the chemical oxidation of BPA with 4 mol equiv of NO + SbF 6 − in low water content CH 3 CN. The structure of the cation intermediate species was deduced and it was proposed that BPA is oxidized in a four-electron/two-proton process to form a relatively unstable dication which reacts quickly in the presence of water in acetonitrile (in a mechanism that is similar to phenols in general). However, as the water content of the solvent increased it was found that the chemical oxidation mechanism produced a nitration product in high yield. The findings from this study provide useful insights into the reactions that can occur during oxidative metabolism of BPA and highlight the possibility of the role of a bisdienone cation as a reactive metabolite in biological systems

  13. Physico-chemical effects of electron beam radiation on polypropylene film and its polyphenolic antioxydant

    International Nuclear Information System (INIS)

    Aymes-Chodur, C.; Legendre, B.; Yagoubi, N.; Betz, N.

    2002-01-01

    Complete text of publication follows. Even though plastics are widely used in various industrial applications, problems have occurred concerning the quality of the packaged products, due to the presence of potentially toxic additives that can migrate out of the polymer and thus contaminate the surrounding medium. This phenomenon is due to the fact that the additives are only mixed with the polymer powder before the plastic is molded, and as no chemical bond keeps them into the polymer matrix, additives are able to migrate as the plastic ages. In order to avoid this phenomenon, which can lead to the rejection of biomaterials, or food or drugs contamination problems, we intend to graft the additives into the polymer matrix by means of ionizing radiation. Indeed, previous studies have shown that radiation induces the formation of free radicals and hydroperoxides that can react with monomers to create covalent bonds. Our work deals with electron beam irradiation of polypropylene (PP) containing a known concentration of Irganox 1010, a polyphenolic antioxidant. High performance liquid chromatography (HPLC) measurements have been performed in order to evaluate the behavior of the additives under ionizing radiation, but the polymer matrix must also be characterized as a function of the absorbed radiation dose. This present study gives FTIR, high temperature size exclusion chromatography (SEC) and differential scanning calorimetry (DSC) results performed on both PP and Irganox 1010. They evidence the formation of oxidative groups such as free alcohols and hydroperoxides, and the formation of double bonds in the PP. SEC results highlight the scission of the polymer chains correlated to the degradation of the crystalline domains observed by DSC. Those physico-chemical modifications must be characterized for the understanding of the grafting and before the antioxidant activity is evaluated

  14. Effect of flavoring chemicals on free radical formation in electronic cigarette aerosols.

    Science.gov (United States)

    Bitzer, Zachary T; Goel, Reema; Reilly, Samantha M; Elias, Ryan J; Silakov, Alexey; Foulds, Jonathan; Muscat, Joshua; Richie, John P

    2018-05-20

    Flavoring chemicals, or flavorants, have been used in electronic cigarettes (e-cigarettes) since their inception; however, little is known about their toxicological effects. Free radicals present in e-cigarette aerosols have been shown to induce oxidative stress resulting in damage to proliferation, survival, and inflammation pathways in the cell. Aerosols generated from e-liquid solvents alone contain high levels of free radicals but few studies have looked at how these toxins are modulated by flavorants. We investigated the effects of different flavorants on free radical production in e-cigarette aerosols. Free radicals generated from 49 commercially available e-liquid flavors were captured and analyzed using electron paramagnetic resonance (EPR). The flavorant composition of each e-liquid was analyzed by gas chromatography mass spectroscopy (GCMS). Radical production was correlated with flavorant abundance. Ten compounds were identified and analyzed for their impact on free radical generation. Nearly half of the flavors modulated free radical generation. Flavorants with strong correlations included β-damascone, δ-tetradecalactone, γ-decalactone, citral, dipentene, ethyl maltol, ethyl vanillin, ethyl vanillin PG acetal, linalool, and piperonal. Dipentene, ethyl maltol, citral, linalool, and piperonal promoted radical formation in a concentration-dependent manner. Ethyl vanillin inhibited the radical formation in a concentration dependent manner. Free radical production was closely linked with the capacity to oxidize biologically-relevant lipids. Our results suggest that flavoring agents play an important role in either enhancing or inhibiting the production of free radicals in flavored e-cigarette aerosols. This information is important for developing regulatory strategies aimed at reducing potential harm from e-cigarettes. Copyright © 2018 Elsevier Inc. All rights reserved.

  15. Linear chemically sensitive electron tomography using DualEELS and dictionary-based compressed sensing

    Energy Technology Data Exchange (ETDEWEB)

    AlAfeef, Ala, E-mail: a.al-afeef.1@research.gla.ac.uk [SUPA School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom); School of Computing Science, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Bobynko, Joanna [SUPA School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Cockshott, W. Paul. [School of Computing Science, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Craven, Alan J. [SUPA School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Zuazo, Ian; Barges, Patrick [ArcelorMittal Maizières Research, Maizières-lès-Metz 57283 (France); MacLaren, Ian, E-mail: ian.maclaren@glasgow.ac.uk [SUPA School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom)

    2016-11-15

    We have investigated the use of DualEELS in elementally sensitive tilt series tomography in the scanning transmission electron microscope. A procedure is implemented using deconvolution to remove the effects of multiple scattering, followed by normalisation by the zero loss peak intensity. This is performed to produce a signal that is linearly dependent on the projected density of the element in each pixel. This method is compared with one that does not include deconvolution (although normalisation by the zero loss peak intensity is still performed). Additionally, we compare the 3D reconstruction using a new compressed sensing algorithm, DLET, with the well-established SIRT algorithm. VC precipitates, which are extracted from a steel on a carbon replica, are used in this study. It is found that the use of this linear signal results in a very even density throughout the precipitates. However, when deconvolution is omitted, a slight density reduction is observed in the cores of the precipitates (a so-called cupping artefact). Additionally, it is clearly demonstrated that the 3D morphology is much better reproduced using the DLET algorithm, with very little elongation in the missing wedge direction. It is therefore concluded that reliable elementally sensitive tilt tomography using EELS requires the appropriate use of DualEELS together with a suitable reconstruction algorithm, such as the compressed sensing based reconstruction algorithm used here, to make the best use of the limited data volume and signal to noise inherent in core-loss EELS. - Highlights: • DualEELS is essential for chemically sensitive electron tomography using EELS. • A new compressed sensing based algorithm (DLET) gives high fidelity reconstruction. • This combination of DualEELS and DLET will give reliable results from few projections.

  16. Autism Society

    Science.gov (United States)

    ... Español Improving the lives of all affected by autism. The Autism Society is the nation's leading grassroots ... more Improving the lives of all affected by autism. The Autism Society is the nation's leading grassroots ...

  17. Quantum chemical studies on electronic structure and photodynamics of ruthenium complexes

    International Nuclear Information System (INIS)

    Freitag, L.

    2015-01-01

    Ruthenium complexes have found their way into many applications in the last decades. Among those, ruthenium polypyridyl compounds have been employed as light harvesting devices and photosensitisers in artificial photosynthesis and molecular photocatalysis. Ruthenium nitrosyl complexes are rapidly emerging as NO delivery agents to biological tissues with promising applications in anticancer photodynamic therapy, thanks to their ability to photorelease nitric oxide (NO). This thesis encompasses computational studies on reactivity, electronic structure, excited states and photodynamics of several ruthenium nitrosyl and polypyridyl complexes. The first part of the thesis deals with ruthenium nitrosyls. The cis-trans isomerisation mechanism of RuHIndNO, a ruthenium nitrosyl derivate of the prominent anti-cancer drug candidate KP1019, is investigated with density functional theory calculations. Next, the electronic structure of the ground and the first excited triplet state of RuHIndNO is studied with multiconfigurational methods including the density-matrix renormalisation group (DMRG). The obtained multiconfigurational wavefunctions and DMRG-based orbital entanglement analysis provides theoretical insight into the non-innocence of the NO ligand in nitrosyl complexes by describing the electron correlation in the Ru--NO bond and assigning oxidation states to the metal and the NO ligand. Another study is performed on excited states of ruthenium nitrosyl complexes with quantum chemical calculations and surface-hopping dynamics to obtain insights into the photodissociation mechanism of NO. The second part of this thesis is devoted to the excited states and photophysics of ruthenium polypyridyl complexes. Accurate excitation energies of tris(2,2-bipyridine)ruthenium (II), the prototype ruthenium polypyridyl are obtained with multiconfigurational calculations assisted by an orbital entanglement analysis. Subsequently, the effect of the ligand substitution on the photophysics

  18. MATLAB Algorithms for Rapid Detection and Embedding of Palindrome and Emordnilap Electronic Watermarks in Simulated Chemical and Biological Image Data

    National Research Council Canada - National Science Library

    Robbins, Ronny C

    2004-01-01

    .... This is similar to words such as STOP which when flipped left right gives the new word POTS. Emordnilap is palindrome spelled backwards. This paper explores the use of MATLAB algorithms in the rapid detection and embedding of palindrome and emordnilap electronic watermarks in simulated chemical and biological Image Data.

  19. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  20. Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

    NARCIS (Netherlands)

    Kiewisch, K.; Jacob, C.R.; Visscher, L.

    2013-01-01

    The ability to calculate accurate electron densities of full proteins or of selected sites in proteins is a prerequisite for a fully quantum-mechanical calculation of protein-protein and protein-ligand interaction energies. Quantum-chemical subsystem methods capable of treating proteins and other

  1. Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

    KAUST Repository

    Pandey, Laxman; Risko, Chad; Norton, Joseph E.; Bré das, Jean-Luc

    2012-01-01

    We systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical

  2. A comparison of chemical and ionization dosimetry for high-energy x-ray and electron beams

    International Nuclear Information System (INIS)

    Durocher, J.J.; Boese, H.; Cormack, D.V.; Holloway, A.F.

    1981-01-01

    A comparison was made of ferrous sulfate (Fricke) and ionometric methods for determining the absorbed dose in a phantom irradiated with 4-MV x-rays, 25-MV x-rays, or electron beams having various incident energies between 10 and 32 MeV. Both chemical and ionization instruments were calibrated in a 60 Co beam at a point in water where the absorbed dose had been previously determined. The chemical yield measurements were corrected for spatial variations in dose within the volume of the solution and used to obtain a value of the absorbed dose for each of the x-ray and electron beams. The ratios of G-values required for these determinations were taken from ICRU reports 14 and 21. Ionization instrument readings from three types of commercial ionization chambers were used to obtain alternate values of the absorbed dose for each radiation. C lambda and CE values used in determining these ionization values of dose were also taken from the above ICRU reports. For 4-MV x-rays the values of absorbed dose obtained from chemical measurements agreed to within 0.5% with values obtained from ionization measurements; for 25-MV x-rays the chemical values were about 1% higher than the ionization values; for the electron beams the chemical values were 1%-4% below the ionization values. These discrepancies suggest an inconsistency among the recommended G, C lambda, and CE values similar to that which has been noted by other workers

  3. Thiobenzamide: Structure of a free molecule as studied by gas electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Kolesnikova, Inna N.; Putkov, Andrei E.; Rykov, Anatolii N.; Shishkov, Igor F.

    2018-06-01

    The equilibrium (re) molecular structure of thiobenzamide along with rh1 structure has been determined in gas phase using gas electron-diffraction (GED) at about 127 °C and quantum-chemical calculations (QC). Rovibrational distance corrections to the thermal averaged GED structure have been computed with anharmonic force constants obtained at the MP2/cc-pVTZ level of theory. According to the results of GED and QC thiobenzamide exists as mixture of two non-planar enantiomers of C1 symmetry. The selected equilibrium geometrical parameters of thiobenzamide (re, Å and ∠e, deg) are the following: (Cdbnd S) = 1.641(4), (Csbnd N) = 1.352(2), (Csbnd C) = 1.478(9), (Cdbnd C)av = 1.395(2), CCN = 114.7(5), CCS = 123.4(5), C2C1C7S = 31(4), C6C1C7N = 29(4). The structure of thiobenzamide in the gas phase is markedly different to that in the literature for the single crystal. The differences between the gas and the solid structures are ascribed to the presence of intermolecular hydrogen bonding in the solid phase.

  4. Dissociation mechanism of HNIW ions investigated by chemical ionization and electron impact mass spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rongjie; Xiao, Hemiao [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China)

    2006-04-15

    Chemical Ionization (CI) with Collision-Induced Dissociation (CID) spectroscopy and Electron Impacting (EI) with metastable Mass analyzed Ion Kinetic Energy (MIKE) spectroscopy have been applied to study ionic dissociations of Hexanitrohexaazaisowurtzitane (HNIW). Similarities and differences between EI/MIKE and CI/CID mass spectra of HNIW were analyzed. In EI mass spectra, the ions [HNIW-n NO{sub 2}]{sup +} (n=2-5), such as the ion at m/z 347, were less frequent (1-2% relative abundance), but in CI mass spectra, these ions were very abundant. For some ions of large molar mass from HNIW, their dissociations pathways from parent ions to daughter ions were built according to CID and MIKE spectra. Molecular ions of HNIW with a protonated nitro group at five-member ring seem more stable than at six-member ring. The HNIW ions losing five of six nitro groups are very stable based on CID spectra, which agrees with some research results for thermal decomposition of HNIW in literature. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  5. Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

    Institute of Scientific and Technical Information of China (English)

    MIN Xinmin; LU Ning; MEI Bingchu

    2006-01-01

    The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation (DFT-DVM) method. When Al element is added into Ti3SiC2, there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3SiC2, adding a proper quantity of Al can promote the formation of Ti3SiC2. The density of state shows that there is a mixed conductor character in both of Ti3SiC2 and adding Al element. Ti3SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.

  6. Electronic and physico-chemical properties of nanometric boron delta-doped diamond structures

    International Nuclear Information System (INIS)

    Chicot, G.; Fiori, A.; Tran Thi, T. N.; Bousquet, J.; Delahaye, J.; Grenet, T.; Eon, D.; Omnès, F.; Bustarret, E.; Volpe, P. N.; Tranchant, N.; Mer-Calfati, C.; Arnault, J. C.; Gerbedoen, J. C.; Soltani, A.; De Jaeger, J. C.; Alegre, M. P.; Piñero, J. C.; Araújo, D.; Jomard, F.

    2014-01-01

    Heavily boron doped diamond epilayers with thicknesses ranging from 40 to less than 2 nm and buried between nominally undoped thicker layers have been grown in two different reactors. Two types of [100]-oriented single crystal diamond substrates were used after being characterized by X-ray white beam topography. The chemical composition and thickness of these so-called delta-doped structures have been studied by secondary ion mass spectrometry, transmission electron microscopy, and spectroscopic ellipsometry. Temperature-dependent Hall effect and four probe resistivity measurements have been performed on mesa-patterned Hall bars. The temperature dependence of the hole sheet carrier density and mobility has been investigated over a broad temperature range (6 K  2 /Vs, independently of the layer thickness and the substrate type. Comparison with previously published data and theoretical calculations showed that scattering by ionized impurities explained only partially this low common value. None of the delta-layers showed any sign of confinement-induced mobility enhancement, even for thicknesses lower than 2 nm

  7. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  8. Ultrafast chemical interface scattering as an additional decay channel for nascent nonthermal electrons in small metal nanoparticles.

    Science.gov (United States)

    Bauer, Christophe; Abid, Jean-Pierre; Fermin, David; Girault, Hubert H

    2004-05-15

    The use of 4.2 nm gold nanoparticles wrapped in an adsorbates shell and embedded in a TiO2 metal oxide matrix gives the opportunity to investigate ultrafast electron-electron scattering dynamics in combination with electronic surface phenomena via the surface plasmon lifetimes. These gold nanoparticles (NPs) exhibit a large nonclassical broadening of the surface plasmon band, which is attributed to a chemical interface damping. The acceleration of the loss of surface plasmon phase coherence indicates that the energy and the momentum of the collective electrons can be dissipated into electronic affinity levels of adsorbates. As a result of the preparation process, gold NPs are wrapped in a shell of sulfate compounds that gives rise to a large density of interfacial molecules confined between Au and TiO2, as revealed by Fourier-transform-infrared spectroscopy. A detailed analysis of the transient absorption spectra obtained by broadband femtosecond transient absorption spectroscopy allows separating electron-electron and electron-phonon interaction. Internal thermalization times (electron-electron scattering) are determined by probing the decay of nascent nonthermal electrons (NNEs) and the build-up of the Fermi-Dirac electron distribution, giving time constants of 540 to 760 fs at 0.42 and 0.34 eV from the Fermi level, respectively. Comparison with literature data reveals that lifetimes of NNEs measured for these small gold NPs are more than four times longer than for silver NPs with similar sizes. The surprisingly long internal thermalization time is attributed to an additional decay mechanism (besides the classical e-e scattering) for the energy loss of NNEs, identified as the ultrafast chemical interface scattering process. NNEs experience an inelastic resonant scattering process into unoccupied electronic states of adsorbates, that directly act as an efficient heat bath, via the excitation of molecular vibrational modes. The two-temperature model is no longer

  9. Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

    Science.gov (United States)

    Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

    2018-06-01

    Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

  10. Significance of fundamental processes of radiation chemistry in hot atom chemical processes: electron thermalization

    International Nuclear Information System (INIS)

    Nishikawa, M.

    1984-01-01

    The author briefly reviews the current understanding of the course of electron thermalization. An outline is given of the physical picture without going into mathematical details. The analogy of electron thermalization with hot atom processes is taken as guiding principle in this paper. Content: secondary electrons (generation, track structure, yields); thermalization (mechanism, time, spatial distribution); behaviour of hot electrons. (Auth.)

  11. Effects of electron beam irradiation on tribological and physico-chemical properties of Polyoxymethylene copolymer (POM-C)

    Energy Technology Data Exchange (ETDEWEB)

    Rahman, Md. Shahinur; Shaislamov, Ulugbek; Yang, Jong-Keun [Nuclear Fusion and Plasma Applications Laboratory, Department of Nuclear and Energy Engineering, Jeju National University, 102 Jejudaehak-ro, Jeju-si, Jeju 63243 (Korea, Republic of); Kim, Jong-Kuk [Plasma Processing Laboratory, Division of Surface Technology, Korea Institute of Materials Science, 797 Changwondaero, Sungsan-Gu, Changwon, Kyungnam 641-010 (Korea, Republic of); Yu, Young Hun [Department of Physics, Jeju National University, 102 Jejudaehak-ro, Jeju-si, Jeju 63243 (Korea, Republic of); Choi, Sooseok [Nuclear Fusion and Plasma Applications Laboratory, Department of Nuclear and Energy Engineering, Jeju National University, 102 Jejudaehak-ro, Jeju-si, Jeju 63243 (Korea, Republic of); Lee, Heon-Ju, E-mail: hjlee@jejunu.ac.kr [Nuclear Fusion and Plasma Applications Laboratory, Department of Nuclear and Energy Engineering, Jeju National University, 102 Jejudaehak-ro, Jeju-si, Jeju 63243 (Korea, Republic of)

    2016-11-15

    Highlights: • Electron beam dose irradiation effect on tribology of POM-C was investigated. • Raman and FTIR-ATR spectra confirm the chemical structural modification. • 1 MeV, 100 kGy dose irradiation induced well suited carbonization and hydrophobicity. • Well suited carbonization and hydrophobicity reduced friction coefficient. - Abstract: Polyoxymethylene copolymer (POM-C) is an attractive and widely used engineering thermoplastic across many industrial sectors owing to outstanding physical, mechanical, self-lubricating and chemical properties. In this research work, the POM-C blocks were irradiated with 1 MeV electron beam energy in five doses (100, 200, 300, 500 and 700 kGy) in vacuum condition at room temperature. The tribological and physico-chemical properties of electron beam irradiated POM-C blocks have been analyzed using pin on disk tribometer, Raman spectroscopy, FTIR-ATR, gel content analysis, SEM-EDS (scanning electron microscopy-energy dispersive spectroscopy), surface profiler and contact angle analyzer. Electron beam irradiation at a dose of 100 kGy resulted in decrease of the friction coefficient of POM-C block due to well suited carbonization, cross-linking, free radicals formation and partial physical modification. It also showed the lowest surface roughness and highest water contact angle among all unirradiated and irradiated POM-C blocks. The irradiation dose at 200 kGy resulted in increase of friction coefficient due to less effective cross-linking, but the irradiation doses at 300, 500 and 700 kGy resulted in increase of the friction coefficient as compared to unirradiated POM-C block due to severe chain scission, chemical and physical structural degradation. The degree of improvement for tribological attribute relies on the electron beam surface dose delivered (energy and dose rate).

  12. Italian Society of Physics

    International Nuclear Information System (INIS)

    Anon.

    1987-01-01

    The abstracts of most of the papers read at the 53 National Congress of the Italian Society of Physics are presented. The Congress developed in ten sessions: high energy and elementary particle physics, physics of nuclei, condensed matter, quantum electronics, cosmic physics, geophysics, general physics, electronics and applied physics, health physics and hystory of physics. An author index is also included

  13. Chemical state analysis of oxidation products on steel surface by conversion electron Moessbauer spectrometry

    International Nuclear Information System (INIS)

    Ujihira, Yusuke; Nomura, Kiyoshi

    1978-01-01

    The polished NT-70H steel (Fe: 95.97%, C: 0.56%, diameter: 5 cm, thickness: 0.5 cm) was immersed in deionized water or in solutions containing (0.25 -- 0.5) M of chloride, sulfate and nitrate ions. The chemical states of oxidation products of iron on the surface were identified through the analysis of conversion electron Moessbauer spectra (CEMS). CEMS of the steel surface, which had been dipped in deionized water, revealed that γ-FeOOH was formed on the surface. The thickness of γ-FeOOH layer increased with the increase of the duration of dipping. Dissolved oxygen in the solution played an essential role in the oxidation of iron to γ-FeOOH. Oxidation product of iron dipped in the 0.5 M sodium chloride solution was identified as γ-FeOOH. Amorphous paramagnetic iron (III) compound tended to form in the presence of hydrogen peroxide or ammonium ions in the solutions. The increase of alkalinity of the solution up to pH 12 suppressed the oxidation rate and assisted the formation of green rust, which was confirmed by the appearance of the quadrupole splitting peaks of the green rust. In the 0.25 M sodium sulfate solution, oxidation of the steel surface proceeded slowly and the quadrupole splitting peaks of Fe(OH) 2 were seen in the CEMS. The peak intensity of Fe(OH) 2 gradually decreased and that of γ-FeOOH increased by the extension of immersion of steel in the solution. Magnetite (Fe 3 O 4 ) layer was developed beneath the γ-FeOOH layer, when steel was dipped in 0.5 M sodium nitrate solution. However, the peaks of Fe 3 O 4 were not seen on CEMS of steel surface immersed in 0.5 M ammonium nitrate solution. Thus, applying the feasibility of CEMS for the characterization of oxidated compounds of iron on the steel surface formed by the immersion in solutions, the oxidation mechanism of the steel surface was discussed based upon the results of chemical state analyses. (author)

  14. Chemical and Electronic Structure Studies of Refractory and Dielectric Thin Films.

    Science.gov (United States)

    Corneille, Jason Stephen

    This study presents the synthesis and characterization of oxide and refractory thin films under varying conditions. The deposition of the thin films is performed under vacuum conditions. The characterization of the growth, as well as the chemical and electronic properties of the thin films was accomplished using a broad array of surface analytical techniques. These model studies describe the relationship between the preparative processes and the stoichiometry, structure and electronic properties of the film products. From these efforts, the optimal deposition conditions for the production of high quality films have been established. The thin film oxides synthesized and studied here include magnesium oxide, silicon oxide and iron oxide. These oxides were synthesized on a refractory substrate using both post oxidation of thin films as well as reactive vapor deposition of the metals in the presence of an oxygen background. Comparisons and contrasts are presented for the various systems. Metallic magnesium films were grown and characterized as a preliminary study to the synthesis of magnesium oxide. Magnesium oxide (MgO(100)) was synthesized on Mo(100) by evaporating magnesium at a rate of one monolayer per minute in an oxygen background pressure of 1 times 10 ^{-6} Torr at room temperature. The resulting film was found to exhibit spectroscopic characteristics quite similar to those observed for bulk MgO. The acid/base characteristics of the films were studied using carbon monoxide, water and methanol as probe molecules. The film was found to exhibit essentially the same chemical properties as found in analogous powdered catalysts. Silicon dioxide was synthesized by evaporating silicon onto Mo(100) in an oxygen ambient. It is shown that the silicon oxide prepared at room temperature with a silicon deposition rate of {~ }{1.2}A/min and an oxygen pressure of 2 times 10^{ -8} Torr, consisted of predominantly silicon dioxide with a small fraction of suboxides. Annealing to

  15. Binding energies and chemical shifts of least bound core electron excitations in cubic Asub(N)Bsub(8-N) semiconductors

    International Nuclear Information System (INIS)

    Bechstedt, F.; Enderlein, R.; Wischnewski, R.

    1981-01-01

    Core electron binding energies Esup(B) with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic Asub(N)Bsub(8-N) semiconductors. Starting from the HF-binding energy of the free atom absolute values of Esup(B) are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electrostatic model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non-diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS-measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary Asub(N)Bsub(8-N) compounds. (author)

  16. Mass Society

    DEFF Research Database (Denmark)

    Borch, Christian

    2017-01-01

    the negative features usually ascribed by late nineteenth-century crowd psychology to spontaneous crowds, and attributes these to the entire social fabric. However, in contrast to crowd psychology, theorists of mass society often place greater emphasis on how capitalism, technological advances, or demographic......Mass society is a societal diagnosis that emphasizes – usually in a pejorative, modernity critical manner – a series of traits allegedly associated with modern society, such as the leveling of individuality, moral decay, alienation, and isolation. As such, the notion of mass society generalizes...... developments condition such negative features, and some theorists argue that mass society produces a propensity to totalitarianism. Discussions of mass society culminated in the early and mid-twentieth century....

  17. Planetary Society

    Science.gov (United States)

    Murdin, P.

    2000-11-01

    Carl Sagan, Bruce Murray and Louis Friedman founded the non-profit Planetary Society in 1979 to advance the exploration of the solar system and to continue the search for extraterrestrial life. The Society has its headquarters in Pasadena, California, but is international in scope, with 100 000 members worldwide, making it the largest space interest group in the world. The Society funds a var...

  18. Conditioning of Si-interfaces by wet-chemical oxidation: Electronic interface properties study by surface photovoltage measurements

    International Nuclear Information System (INIS)

    Angermann, Heike

    2014-01-01

    Highlights: • Determination of electronic interface properties by contact-less surface photovoltage (SPV) technique. • Systematic correlations of substrate morphology and surface electronic properties. • Optimization of surface pre-treatment for flat, saw damage etched, and textured Si solar cell substrates. • Ultra-thin passivating Si oxide layers with low densities of rechargeable states by wet-chemical oxidation and subsequent annealing. • Environmentally acceptable processes, utilizing hot water, diluted HCl, or ozone low cost alternative to current approaches with concentrated chemicals. • The effect of optimized wet-chemical pre-treatments can be preserved during subsequent layer deposition. - Abstract: The field-modulated surface photovoltage (SPV) method, a very surface sensitive technique, was utilized to determine electronic interface properties on wet-chemically oxidized and etched silicon (Si) interfaces. The influence of preparation-induced surface micro-roughness and un-stoichiometric oxides on the resulting the surface charge, energetic distribution D it (E), and density D it,min of rechargeable states was studied by simultaneous, spectroscopic ellipsometry (SE) measurements on polished Si(111) and Si(100) substrates. Based on previous findings and new research, a study of conventional and newly developed wet-chemical oxidation methods was established, correlating the interactions between involved oxidizing and etching solutions and the initial substrate morphology to the final surface conditioning. It is shown, which sequences of wet-chemical oxidation and oxide removal, have to be combined in order to achieve atomically smooth, hydrogen terminated surfaces, as well as ultra-thin oxide layers with low densities of rechargeable states on flat, saw damage etched, and textured Si substrates, as commonly applied in silicon device and solar cell manufacturing. These conventional strategies for wet-chemical pre-treatment are mainly based on

  19. Electron nature of chemically active state of spiropyran with nitro group. Dependence of efficiency of radiation colouring of spiropyrans on their structure

    International Nuclear Information System (INIS)

    Kholmanskij, A.S.; Zubkov, A.V.; Dyumaev, K.M.

    1980-01-01

    Using the theory of solvatochromy it is shown that chemically active state of spiropyran with nitro group is its highly polar electron-excitated state. On the basis of the image on the electron nature of chemically active state of spiropyran the dependence of the values of radiation yield of the coloured forms of spiropyrans upon their structure is explained

  20. Chemical potential pinning due to equilibrium electron transfer at metal/C{sub 60}-doped polymer interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Heller, C.M.; Campbell, I.H.; Smith, D.L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Barashkov, N.N.; Ferraris, J.P. [The University of Texas at Dallas, Richardson, Texas 75080 (United States)

    1997-04-01

    We report electroabsorption measurements of the built-in electrostatic potential in metal/C{sub 60}-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C{sub 60} molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C{sub 60}-doped poly[2-methoxy, 5-(2{sup {prime}}-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C{sub 60}-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C{sub 60} molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C{sub 60} and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C{sub 60} in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV. {copyright} {ital 1997 American Institute of Physics.}

  1. Electronic nicotine delivery systems: a policy statement from the American Association for Cancer Research and the American Society of Clinical Oncology.

    Science.gov (United States)

    Brandon, Thomas H; Goniewicz, Maciej L; Hanna, Nasser H; Hatsukami, Dorothy K; Herbst, Roy S; Hobin, Jennifer A; Ostroff, Jamie S; Shields, Peter G; Toll, Benjamin A; Tyne, Courtney A; Viswanath, Kasisomayajula; Warren, Graham W

    2015-02-01

    Combustible tobacco use remains the number one preventable cause of disease, disability, and death in the United States. Electronic nicotine delivery systems (ENDS), which include e-cigarettes, are devices capable of delivering nicotine in an aerosolized form. ENDS use by both adults and youth has increased rapidly, and some have advocated these products could serve as harm-reduction devices and smoking cessation aids. ENDS may be beneficial if they reduce smoking rates or prevent or reduce the known adverse health effects of smoking. However, ENDS may also be harmful, particularly to youth, if they increase the likelihood that nonsmokers or formers smokers will use combustible tobacco products or if they discourage smokers from quitting. The American Association for Cancer Research (AACR) and the American Society of Clinical Oncology (ASCO) recognize the potential ENDS have to alter patterns of tobacco use and affect the public's health; however, definitive data are lacking. AACR and ASCO recommend additional research on these devices, including assessing the health impacts of ENDS, understanding patterns of ENDS use, and determining what role ENDS have in cessation. Key policy recommendations include supporting federal, state, and local regulation of ENDS; requiring manufacturers to register with the FDA and report all product ingredients, requiring childproof caps on ENDS liquids, and including warning labels on products and their advertisements; prohibiting youth-oriented marketing and sales; prohibiting child-friendly ENDS flavors; and prohibiting ENDS use in places where cigarette smoking is prohibited. ©2015 American Association for Cancer Research and American Society of Clinical Oncology.

  2. Statistics on the use of cardiac electronic devices and electrophysiological procedures in the European Society of Cardiology countries: 2014 report from the European Heart Rhythm Association.

    Science.gov (United States)

    Raatikainen, M J Pekka; Arnar, David O; Zeppenfeld, Katja; Merino, Jose Luis; Levya, Francisco; Hindriks, Gerhardt; Kuck, Karl-Heinz

    2015-01-01

    There has been large variations in the use of invasive electrophysiological therapies in the member countries of the European Society of Cardiology (ESC). The aim of this analysis was to provide comprehensive information on cardiac implantable electronic device (CIED) and catheter ablation therapy trends in the ESC countries over the last five years. The European Heart Rhythm Association (EHRA) has collected data on CIED and catheter ablation therapy since 2008. Last year 49 of the 56 ESC member countries provided data for the EHRA White Book. This analysis is based on the current and previous editions of the EHRA White Book. Data on procedure rates together with information on economic aspects, local reimbursement systems and training activities are presented for each ESC country and the five geographical ESC regions. In 2013, the electrophysiological procedure rates per million population were highest in Western Europe followed by the Southern and Northern European countries. The CIED implantation and catheter ablation rate was lowest in the Eastern European and in the non-European ESC countries, respectively. However, in some Eastern European countries with relative low gross domestic product procedure rates exceeded those of some wealthier Western countries, suggesting that economic resources are not the only driver for utilization of arrhythmia therapies. These statistics indicate that despite significant improvements, there still is considerable heterogeneity in the availability of arrhythmia therapies across the ESC area. Hopefully, these data will help identify areas for improvement and guide future activities in cardiac arrhythmia management. Published on behalf of the European Society of Cardiology. All rights reserved. © The Author 2015. For permissions please email: journals.permissions@oup.com.

  3. Transforming Society

    DEFF Research Database (Denmark)

    Enemark, Stig; Dahl Højgaard, Pia

    2017-01-01

    , was a result of transforming society from a feudal system to a capitalistic and market based economy. This story is interesting in itself - but it also provides a key to understanding the cadastral system of today. The system has evolved over time and now serves a whole range of functions in society. The paper...

  4. Quantum chemical analysis of the electronic structure and Moessbauer spectra parameters for low spin cyanide- and pyridine-hemichromes

    International Nuclear Information System (INIS)

    Khleskov, V.I.; Kolpakov, E.V.; Smirnov, A.B.

    1992-01-01

    The work contains results of quantum-chemical calculations of electronic structure and Moessbauer spectra parameters for low spin S=1/2 hexa-coordinated ferri-porphyrin complexes with cyanide (CN) and pyridine (Py) as axial ligands. Theoretical results made it possible to explain experimentally observed regularity of anomalous quadrupole splitting decrease after substitution of Py-ligands by CN. Comparison of theoretical and experimental data indicated that 2 E g must be the ground state of investigated hemichromes. In this state unpaired electron symmetrically occupies d π -orbitals of Fe-ion. (orig.)

  5. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    International Nuclear Information System (INIS)

    Klevets, Ivan; Bryk, Taras

    2014-01-01

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed

  6. Annihilation of positrons with the electrons of chemical bonds of the superconducting CuO-polyhedrons in the HTSC materials

    International Nuclear Information System (INIS)

    Arutyunov, N.Yu.; Trashchakov, V.Yu.

    1989-01-01

    Angular distribution parameters of annihilation photon pairs emitted from R-Ba 2 Cu 3 O 7-x (x≤0.2; R=Y, Nd, Lu) specimens after injection and subsequent annihilation of positrons in them. It is shown that annihilation of thermalized positrons proceeds advantageously with electrons of chemical bonds of O(4)-Cu(I)-O(I) polyhedrons in R-Ba-Cu-O oxides. In an orthorhombic phase positrons are mostly delocalized in rows of ordered stoichiometric vacancies. The result obtained provides to recommend the methods of positron diagnostics for studying parameters of electron state density in superconducting structural groups of high-temperature superconductors. 2 refs.; 1 fig

  7. Surface chemical reactions induced by molecules electronically-excited in the gas

    DEFF Research Database (Denmark)

    Petrunin, Victor V.

    2011-01-01

    and alignment are taking place, guiding all the molecules towards the intersections with the ground state PES, where transitions to the ground state PES will occur with minimum energy dissipation. The accumulated kinetic energy may be used to overcome the chemical reaction barrier. While recombination chemical...... be readily produced. Products of chemical adsorption and/or chemical reactions induced within adsorbates are aggregated on the surface and observed by light scattering. We will demonstrate how pressure and spectral dependencies of the chemical outcomes, polarization of the light and interference of two laser...... beams inducing the reaction can be used to distinguish the new process we try to investigate from chemical reactions induced by photoexcitation within adsorbed molecules and/or gas phase photolysis....

  8. The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

    International Nuclear Information System (INIS)

    Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli

    2014-01-01

    The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model

  9. Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

    International Nuclear Information System (INIS)

    Maulois, Melissa; Ribière, Maxime; Eichwald, Olivier; Yousfi, Mohammed; Azaïs, Bruno

    2016-01-01

    The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N_2 and 20% O_2) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10"1"3" cm"−"3 is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the

  10. Three-input gate logic circuits on chemically assembled single-electron transistors with organic and inorganic hybrid passivation layers.

    Science.gov (United States)

    Majima, Yutaka; Hackenberger, Guillaume; Azuma, Yasuo; Kano, Shinya; Matsuzaki, Kosuke; Susaki, Tomofumi; Sakamoto, Masanori; Teranishi, Toshiharu

    2017-01-01

    Single-electron transistors (SETs) are sub-10-nm scale electronic devices based on conductive Coulomb islands sandwiched between double-barrier tunneling barriers. Chemically assembled SETs with alkanethiol-protected Au nanoparticles show highly stable Coulomb diamonds and two-input logic operations. The combination of bottom-up and top-down processes used to form the passivation layer is vital for realizing multi-gate chemically assembled SET circuits, as this combination enables us to connect conventional complementary metal oxide semiconductor (CMOS) technologies via planar processes. Here, three-input gate exclusive-OR (XOR) logic operations are demonstrated in passivated chemically assembled SETs. The passivation layer is a hybrid bilayer of self-assembled monolayers (SAMs) and pulsed laser deposited (PLD) aluminum oxide (AlO[Formula: see text]), and top-gate electrodes were prepared on the hybrid passivation layers. Top and two-side-gated SETs showed clear Coulomb oscillation and diamonds for each of the three available gates, and three-input gate XOR logic operation was clearly demonstrated. These results show the potential of chemically assembled SETs to work as logic devices with multi-gate inputs using organic and inorganic hybrid passivation layers.

  11. Civil Society

    Science.gov (United States)

    Social Media Facebook @oasofficial Facebook Twitter @oas_official Twitter Newsletters Documents OAS Technology Social Development Summits of the Americas Sustainable Development T Telecommunications Terrorism Tourism Trade Treaties and Agreements W Women Y Youth Strategic Partners Permanent Observers Civil Society

  12. Investigation of electronic structure and chemical bonding of intermetallic Pd2HfIn: An ab-initio study

    Science.gov (United States)

    Bano, Amreen; Gaur, N. K.

    2018-05-01

    Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd2HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew- Burke- Ernzerhof (PBE) have been adopted for exchange-correlation potential. Calculated electronic band structure reveals the metallic character of the compound. From partial density of states (PDoS), we found the presence of relatively high intensity electronic states of 4d-Pd atom at Fermi level. We have found a pseudo-gap just abouve the Fermi level and N(E) at Fermi level is observed to be 0.8 states/eV, these finding indicates the existence of superconducting character in Pd2HfIn.

  13. Formation of hydrogen-related traps in electron-irradiated n-type silicon by wet chemical etching

    International Nuclear Information System (INIS)

    Tokuda, Yutaka; Shimada, Hitoshi

    1998-01-01

    Interaction of hydrogen atoms and vacancy-related defects in 10 MeV electron-irradiated n-type silicon has been studied by deep-level transient spectroscopy. Hydrogen has been incorporated into electron-irradiated n-type silicon by wet chemical etching. The reduction of the concentration of the vacancy-oxygen pair and divacancy occurs by the incorporation of hydrogen, while the formation of the NH1 electron trap (E c - 0.31 eV) is observed. Further decrease of the concentration of the vacancy-oxygen pair and further increase of the concentration of the NH1 trap are observed upon subsequent below-band-gap light illumination. It is suggested that the trap NH1 is tentatively ascribed to the vacancy-oxygen pair which is partly saturated with hydrogen

  14. Effect of chemical compounds on electronic tongue response to citrus juices

    Science.gov (United States)

    The electronic tongue system mimics the process of taste detection by human taste buds and recognition by the brain, hence helping in prediction of taste. With this unique capability, the electronic tongue has been used for taste detection of a wide range of food products. As a preliminary step in p...

  15. Electron–electron interactions in the chemical bond: “1/3” Effect in ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The prominent “1/3” effect observed in the Hall effect plateaus of two- dimensional electron gas (2DEG) systems has been postulated to indicating 1/3 fractional charge quasiparticle excitations arising from electron–electron interactions. Tunneling shot-noise experiments on 2DEF exhibiting fractional quantum Hall ...

  16. Hierarchy of Electronic Properties of Chemically Derived and Pristine Graphene Probed by Microwave Imaging

    KAUST Repository

    Kundhikanjana, Worasom; Lai, Keji; Wang, Hailiang; Dai, Hongjie; Kelly, Michael A.; Shen, Zhi-xun

    2009-01-01

    inhomogeneity. For the conductive chemical graphene, the residual defects lead to a systematic reduction of the microwave signals. In contrast, the signals on pristine graphene agree well with a lumped-element circuit model. The local impedance information can

  17. Electronic structure, excitation properties, and chemical transformations of extreme ultra-violet resist materials

    Science.gov (United States)

    Rangan, Sylvie; Bartynski, Robert A.; Narasimhan, Amrit; Brainard, Robert L.

    2017-07-01

    The electronic structure of extreme ultra violet resist materials and of their individual components, two polymers and two photoacid generators (PAGs), is studied using a combination of x-ray and UV photoemission spectroscopies, electron energy loss spectroscopy, and ab-initio techniques. It is shown that simple molecular models can be used to understand the electronic structure of each sample and describe the experimental data. Additionally, effects directly relevant to the photochemical processes are observed: low energy loss processes are observed for the phenolic polymer containing samples that should favor thermalization of electrons; PAG segregation is measured at the surface of the resist films that could lead to surface inhomogeneities; both PAGs are found to be stable upon irradiation in the absence of the polymer, contrasting with a high reactivity that can be followed upon x-ray irradiation of the full resist.

  18. Facilitating the ethical use of health data for the benefit of society: electronic health records, consent and the duty of easy rescue.

    Science.gov (United States)

    Porsdam Mann, Sebastian; Savulescu, Julian; Sahakian, Barbara J

    2016-12-28

    Advances in data science allow for sophisticated analysis of increasingly large datasets. In the medical context, large volumes of data collected for healthcare purposes are contained in electronic health records (EHRs). The real-life character and sheer amount of data contained in them make EHRs an attractive resource for public health and biomedical research. However, medical records contain sensitive information that could be misused by third parties. Medical confidentiality and respect for patients' privacy and autonomy protect patient data, barring access to health records unless consent is given by the data subject. This creates a situation in which much of the beneficial records-based research is prevented from being used or is seriously undermined, because the refusal of consent by some patients introduces a systematic deviation, known as selection bias, from a representative sample of the general population, thus distorting research findings. Although research exemptions for the requirement of informed consent exist, they are rarely used in practice due to concerns over liability and a general culture of caution. In this paper, we argue that the problem of research access to sensitive data can be understood as a tension between the medical duties of confidentiality and beneficence. We attempt to show that the requirement of informed consent is not appropriate for all kinds of records-based research by distinguishing studies involving minimal risk from those that feature moderate or greater risks. We argue that the duty of easy rescue-the principle that persons should benefit others when this can be done at no or minimal risk to themselves-grounds the removal of consent requirements for minimally risky records-based research. Drawing on this discussion, we propose a risk-adapted framework for the facilitation of ethical uses of health data for the benefit of society.This article is part of the themed issue 'The ethical impact of data science'. © 2015 The

  19. Both gas chromatography and an electronic nose reflect chemical polymorphism of juniper shrubs browsed or avoided by sheep.

    Science.gov (United States)

    Markó, Gábor; Novák, Ildikó; Bernáth, Jeno; Altbäcker, Vilmos

    2011-07-01

    Chemical polymorphism may contribute to variation in browsing damage by mammalian herbivores. Earlier, we demonstrated that essential oil concentration in juniper, Juniperus communis, was negatively associated with herbivore browsing. The aim of the present study was to characterize the volatile chemical composition of browsed and non-browsed J. communis. By using either gas chromatography with flame ionization detection (GC-FID) or an electronic nose device, we could separate sheep-browsed or non-browsed juniper shrubs by their essential oil pattern and complex odor matrix. The main components of the essential oil from J. communis were monoterpenes. We distinguished three chemotypes, dominated either by α-pinene, sabinene, or δ-3-carene. Shrubs belonging to the α-pinene- or sabinene-dominated groups were browsed, whereas all individuals with the δ-3-carene chemotype were unused by the local herbivores. The electronic nose also separated the browsed and non-browsed shrubs indicating that their odor matrix could guide sheep browsing. Responses of sheep could integrate the post-ingestive effects of plant secondary metabolites with sensory experience that stems from odor-phytotoxin interactions. Chemotype diversity could increase the survival rate in the present population of J. communis as certain shrubs could benefit from relatively better chemical protection against the herbivores.

  20. Strain and water effects on the electronic structure and chemical activity of in-plane graphene/silicene heterostructure

    Science.gov (United States)

    Kistanov, Andrey A.; Cai, Yongqing; Zhang, Yong-Wei; Dmitriev, Sergey V.; Zhou, Kun

    2017-03-01

    By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from  -7% (compression) to  +7% (tension). The effect of compressive/tensile strain on the chemical activity of the in-plane graphene/silicene heterostructure is examined by studying its interaction with the H2O molecule. It shows that compressive/tensile strain is able to increase the binding energy of H2O compared with the adsorption on a planar surface, and the charge transfer between the water molecule and the graphene/silicene sheet can be modulated by strain. Moreover, the presence of the boron-nitride (BN)-substrate significantly influences the chemical activity of the graphene/silicene heterostructure upon its interaction with the H2O molecule and may cause an increase/decrease of the charge transfer between the H2O molecule and the heterostructure. These findings provide insights into the modulation of electronic properties of the in-plane free-standing/substrate-supported graphene/silicene heterostructure, and render possible ways to control its electronic structure, carrier density and redox characteristics, which may be useful for its potential applications in nanoelectronics and gas sensors.

  1. Strain and water effects on the electronic structure and chemical activity of in-plane graphene/silicene heterostructure

    International Nuclear Information System (INIS)

    Kistanov, Andrey A; Zhou, Kun; Cai, Yongqing; Zhang, Yong-Wei; Dmitriev, Sergey V

    2017-01-01

    By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from  −7% (compression) to  +7% (tension). The effect of compressive/tensile strain on the chemical activity of the in-plane graphene/silicene heterostructure is examined by studying its interaction with the H 2 O molecule. It shows that compressive/tensile strain is able to increase the binding energy of H 2 O compared with the adsorption on a planar surface, and the charge transfer between the water molecule and the graphene/silicene sheet can be modulated by strain. Moreover, the presence of the boron-nitride (BN)-substrate significantly influences the chemical activity of the graphene/silicene heterostructure upon its interaction with the H 2 O molecule and may cause an increase/decrease of the charge transfer between the H 2 O molecule and the heterostructure. These findings provide insights into the modulation of electronic properties of the in-plane free-standing/substrate-supported graphene/silicene heterostructure, and render possible ways to control its electronic structure, carrier density and redox characteristics, which may be useful for its potential applications in nanoelectronics and gas sensors. (paper)

  2. NMR Chemical Shift of a Helium Atom as a Probe for Electronic Structure of FH, F-, (FHF)-, and FH2.

    Science.gov (United States)

    Tupikina, E Yu; Efimova, A A; Denisov, G S; Tolstoy, P M

    2017-12-21

    In this work, we present the first results of outer electronic shell visualization by using a 3 He atom as a probe particle. As model objects we have chosen F - , FH, and FH 2 + species, as well as the hydrogen-bonded complex FH···F - at various H···F - distances (3.0, 2.5, 2.0, and 1.5 Å and equilibrium at ca. 1.14 Å). The interaction energy of investigated objects with helium atom (CCSD/aug-cc-pVTZ) and helium atom chemical shift (B3LYP/pcS-2) surfaces were calculated, and their topological analysis was performed. For comparison, the results of standard quantum mechanical approaches to electronic shell visualization were presented (ESP, ELF, ED, ∇ 2 ED). We show that the Laplacian of helium chemical shift, ∇ 2 δ He , is sensitive to fluorine atom lone pair localization regions, and it can be used for the visualization of the outer electronic shell, which could be used to evaluate the proton accepting ability. The sensitivity of ∇ 2 δ He to lone pairs is preserved at distances as large as 2.0-2.5 Å from the fluorine nucleus (in comparison with the distance to ESP minima, located at 1.0-1.5 Å or maxima of ELF, which are as close as 0.6 Å to the fluorine nucleus).

  3. Progress report on nuclear science and technology in China (Vol.3). Proceedings of academic annual meeting of China Nuclear Society in 2013, No.7--Nuclear electronics and nuclear detection technology sub-volume

    International Nuclear Information System (INIS)

    2014-05-01

    Progress report on nuclear science and technology in China (Vol. 3) includes 57 articles which are communicated on the third national academic annual meeting of China Nuclear Society. There are 10 books totally. This is the seventh one, the content is about Nuclear electronics and nuclear detection technology sub-volume

  4. Progress report on nuclear science and technology in China (Vol.2). Proceedings of academic annual meeting of China Nuclear Society in 2011, No.7--Nuclear electronics and nuclear detection technology sub-volume

    International Nuclear Information System (INIS)

    2012-10-01

    Progress report on nuclear science and technology in China (Vol. 2) includes 698 articles which are communicated on the second national academic annual meeting of China Nuclear Society. There are 10 books totally. This is the seventh one, the content is about Nuclear electronics and nuclear detection technology

  5. Conditioning of Si-interfaces by wet-chemical oxidation: Electronic interface properties study by surface photovoltage measurements

    Energy Technology Data Exchange (ETDEWEB)

    Angermann, Heike, E-mail: angermann@helmholtz-berlin.de

    2014-09-01

    Highlights: • Determination of electronic interface properties by contact-less surface photovoltage (SPV) technique. • Systematic correlations of substrate morphology and surface electronic properties. • Optimization of surface pre-treatment for flat, saw damage etched, and textured Si solar cell substrates. • Ultra-thin passivating Si oxide layers with low densities of rechargeable states by wet-chemical oxidation and subsequent annealing. • Environmentally acceptable processes, utilizing hot water, diluted HCl, or ozone low cost alternative to current approaches with concentrated chemicals. • The effect of optimized wet-chemical pre-treatments can be preserved during subsequent layer deposition. - Abstract: The field-modulated surface photovoltage (SPV) method, a very surface sensitive technique, was utilized to determine electronic interface properties on wet-chemically oxidized and etched silicon (Si) interfaces. The influence of preparation-induced surface micro-roughness and un-stoichiometric oxides on the resulting the surface charge, energetic distribution D{sub it}(E), and density D{sub it,min} of rechargeable states was studied by simultaneous, spectroscopic ellipsometry (SE) measurements on polished Si(111) and Si(100) substrates. Based on previous findings and new research, a study of conventional and newly developed wet-chemical oxidation methods was established, correlating the interactions between involved oxidizing and etching solutions and the initial substrate morphology to the final surface conditioning. It is shown, which sequences of wet-chemical oxidation and oxide removal, have to be combined in order to achieve atomically smooth, hydrogen terminated surfaces, as well as ultra-thin oxide layers with low densities of rechargeable states on flat, saw damage etched, and textured Si substrates, as commonly applied in silicon device and solar cell manufacturing. These conventional strategies for wet-chemical pre-treatment are mainly

  6. Network Society

    DEFF Research Database (Denmark)

    Clausen, Lars; Tække, Jesper

    2017-01-01

    the five strands of theory on the network society. Each theoretical position has its specific implications for acting toward strategic goals. In its entirety, the five perspectives give a thorough understanding of the conditions for successful strategic communication in the 21st century....

  7. Network Society

    DEFF Research Database (Denmark)

    Clausen, Lars; Tække, Jesper

    2018-01-01

    the five strands of theory on the network society. Each theoretical position has its specific implications for acting toward strategic goals. In its entirety, the five perspectives give a thorough understanding of the conditions for successful strategic communication in the 21st century....

  8. Behaviors of sea water studied with chemical transient tracers. Lecture by the member awarded the Okada prize of the Oceanographic Society of Japan for 1996

    International Nuclear Information System (INIS)

    Watanabe, Y.W.

    1997-01-01

    Chemical tracers are useful tools for clarifying the behaviors of sea water in the ocean. The present article reviews my works concerning chemical tracers. Based on my chemical tracers data, it was concluded that the turnover time of the Japan Sea deep water and the residence time of water within the Japan Sea were about 100 years and 1000 years, respectively, and that the exchange coefficient of CO 2 in the Japan Sea was smaller than that in the North Pacific. Furthermore, chemical tracers and carbonate species data set in the North Pacific suggested that the production rate of intermediate water in the North Pacific was about 24 Sv and that the North Pacific subpolar region was an important sink of CO 2 released from human activities after the industrial era. (author)

  9. Behaviors of sea water studied with chemical transient tracers. Lecture by the member awarded the Okada prize of the Oceanographic Society of Japan for 1996

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Y.W. [National Inst. for Resources and Environment, Tsukuba, Ibaraki (Japan)

    1997-02-01

    Chemical tracers are useful tools for clarifying the behaviors of sea water in the ocean. The present article reviews my works concerning chemical tracers. Based on my chemical tracers data, it was concluded that the turnover time of the Japan Sea deep water and the residence time of water within the Japan Sea were about 100 years and 1000 years, respectively, and that the exchange coefficient of CO{sub 2} in the Japan Sea was smaller than that in the North Pacific. Furthermore, chemical tracers and carbonate species data set in the North Pacific suggested that the production rate of intermediate water in the North Pacific was about 24 Sv and that the North Pacific subpolar region was an important sink of CO{sub 2} released from human activities after the industrial era. (author)

  10. Impact of chemical polishing on surface roughness and dimensional quality of electron beam melting process (EBM) parts

    Science.gov (United States)

    Dolimont, Adrien; Rivière-Lorphèvre, Edouard; Ducobu, François; Backaert, Stéphane

    2018-05-01

    Additive manufacturing is growing faster and faster. This leads us to study the functionalization of the parts that are produced by these processes. Electron Beam melting (EBM) is one of these technologies. It is a powder based additive manufacturing (AM) method. With this process, it is possible to manufacture high-density metal parts with complex topology. One of the big problems with these technologies is the surface finish. To improve the quality of the surface, some finishing operations are needed. In this study, the focus is set on chemical polishing. The goal is to determine how the chemical etching impacts the dimensional accuracy and the surface roughness of EBM parts. To this end, an experimental campaign was carried out on the most widely used material in EBM, Ti6Al4V. Different exposure times were tested. The impact of these times on surface quality was evaluated. To help predicting the excess thickness to be provided, the dimensional impact of chemical polishing on EBM parts was estimated. 15 parts were measured before and after chemical machining. The improvement of surface quality was also evaluated after each treatment.

  11. Chemical formation of palladium-free surface-nickelized polyimide film for flexible electronics

    International Nuclear Information System (INIS)

    Hsiao, Y.-S.; Whang, W.-T.; Wu, S.-C.; Chuang, Kuen-Ru

    2008-01-01

    Flexible polyimide (PI) films for flexible electronics were surface-nickelized using a fully solution-based process and excellent adhesion between the nickel and polyimide phases was observed. Polyimide substrates were modified by alkaline hydrolysis, ion exchange, reduction and nickel electroless deposition without palladium. Atomic force microscopy and field emission scanning electron microscopy were used to follow the growth of nickel nanoparticles (Ni-NPs) and nickel layers on the polyimide surface. The surface resistances of the Ni-NPs/PI films and Ni/PI films, measured using a four-point probe, were 1.6 x 10 7 and 0.83 Ω/cm 2 , respectively. The thicknesses of Ni-NPs and the Ni layer on the polyimide surface were 82 nm and 382 nm, respectively, as determined by transmission electron microscopy, and the Ni layer adhered well to PI, as determined by the adhesive tape testing method

  12. A study on chemical composition of spices irradiated by electron beam

    International Nuclear Information System (INIS)

    Ding Lianzhong; Ding Shiyue; Zhu Yan; Li Yixu; Zhu Songmei

    1998-01-01

    Quantitative changes in common organic acids and inorganic acids from spices irradiated by electron beam were studied by Dionex-4000i ion chromatograph. The results showed that the acids content of either chilli or the five-spice powder irradiated with a dose of 9.94 kGy did not undergo significant changes in comparison with the control samples. The flavour composition in the five-spice powder irradiated by electron beam was also determined by Finnigan MAT-8230B gas chromatograph-mass spectrometer, and compared to the results by heating treatment (120 deg. C, 30min). The comparison indicated that the effect of electron beam treatment on flavour composition was less than that of heating

  13. A study on chemical composition of spices irradiated by electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Lianzhong, Ding [Inst. of Applied Technical Physics of Zhejiang Province (China); Shiyue, Ding; Yan, Zhu; Yixu, Li [Testing Technology Inst. of Zhejiang Province (China)

    1992-02-01

    Quantitative changes in common organic acids and inorganic acids from spices irradiated by electron beam were studied by Dionex-4000 ion Chromatograph. The results showed that the acids content of either achilli or the five-spice powder irradiated with a dose of 9.94 kGy did not undergo significant changes in comparison with the control samples. The flavour composition in the five-spice powder irradiated by electron beam was also determined by Finnigan MAT-8230B gas chromatograph-mass spectrometer, and compared to the results by heating treatment (120 C, 30 min). The comparison indicated that the effect of electron beam treatment on flavour composition was less than that of heating.

  14. Photo- and radiation chemical studies of intermediates involved in excited-state electron-transfer reactions

    International Nuclear Information System (INIS)

    Hoffman, M.Z.

    1985-01-01

    Excited-state inter- and intramolecular electron-transfer reactions lie at the heart of the most photochemical solar energy conversion schemes. The authors research, which has utilized the techniques of continuous and pulsed photolysis and radiolysis, has focused on three general aspects of these reactions involving transition metal coordination complexes and electron donor-acceptor complexes: i) the effect of solution medium on the properties and quenching of the excited states; ii) the control of the quantum yields of formation of redox products; iii) the mechanism by which reduced species interact with water to yield H 2 homogeneously and heterogeneously. EDTA is among the most popular sacrificial electron donors used in model systems. Its role is to scavenge the oxidized form of the photosensitizer in order to prevent its rapid reaction with the reduced form of the electron relay species that results from the electron-transfer quenching of the excited photosensitizer. In systems involving MV 2+ , the radicals resulting from the oxidation of EDTA can eventually lead to the generation of a second equivalent of MV + ; the reducing agent is believed to be a radical localized on the carbon atom alpha to the carboxylate group. The reaction of radiolytically-generated OH/H with EDTA produces this radical directly via H-abstraction or indirectly via deprotonation of the carbon atom adjacent to the nitrogen radical site in the oxidized amine moiety; it reduces MV 2+ with rate constants of 2.8 x 10 9 , 7.6 x 10 9 , and 8.5 x 10 6 M -1 s -1 at pH 12.5, 8.3, and 4.7, respectively. Degradative decarboxylation of EDTA-radicals and their back electron-transfer reactions are enhanced in acidic solution causing the yield of MV + to be severely diminished

  15. Inverted bulk-heterojunction organic solar cell using chemical bath deposited titanium oxide as electron collection layer

    OpenAIRE

    Kuwabara, Takayuki; Sugiyama, Hirokazu; Kuzuba, Mitsuhiro  ; Yamaguchi, Takahiro; Takahashi, Kohshin

    2010-01-01

    Chemical bath deposited titanium oxide (TiOx ) as an electron collection layer is introduced between the organic layer and the indium tin oxide (ITO) electrode for improving the performance of inverted bulk-heterojunction organic thin film solar cells with 1 cm2 active area, where regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl C61 butyric acid methyl ester (PCBM) were mainly used as the photo-active layer. The uniform and thin TiOx film was easily prepared onto the ITO electrode ...

  16. Role of defects in tuning the electronic properties of monolayer WS{sub 2} grown by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Jie; Zheliuk, Oleksandr; Lu, Jianming; Ye, Jianting [Zernike Institute for Advanced Materials, University of Groningen, Groningen (Netherlands); Gordiichuk, Pavlo [Zernike Institute for Advanced Materials, University of Groningen, Groningen (Netherlands); Department of Chemistry, Northwestern University, Evanston, IL (United States); Herrmann, Andreas [Zernike Institute for Advanced Materials, University of Groningen, Groningen (Netherlands); Molecular Biophysics, Department of Biology, Humboldt-Universitaet Berlin (Germany)

    2017-10-15

    Two-dimensional transition metal dichalcogenides have already attracted enormous research interest. To understand the dependence of electronic properties on the quality and defect morphology is vital for synthesizing high quality materials and the realization of functional devices. Here, we demonstrate the mapping of the conductive variations by conducting atomic force microscopy (C-AFM) in the monolayer tungsten disulfide (WS{sub 2}) grown by chemical vapor deposition. The electronic properties are strongly affected by the formation of vacancies in monolayer WS{sub 2} during growth, which is also verified by the photoluminescence. This spatial study of defects provides opportunities for optimization of the growth process for enhancing devices performance of TMDs monolayers. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Semiclassical theory of electronically nonadiabatic chemical dynamics: Incorporation of the Zhu-Nakamura theory into the frozen Gaussian propagation method

    International Nuclear Information System (INIS)

    Kondorskiy, A.; Nakamura, H.

    2004-01-01

    The title theory is developed by combining the Herman-Kluk semiclassical theory for adiabatic propagation on single potential-energy surface and the semiclassical Zhu-Nakamura theory for nonadiabatic transition. The formulation with use of natural mathematical principles leads to a quite simple expression for the propagator based on classical trajectories and simple formulas are derived for overall adiabatic and nonadiabatic processes. The theory is applied to electronically nonadiabatic photodissociation processes: a one-dimensional problem of H 2 + in a cw (continuous wave) laser field and a two-dimensional model problem of H 2 O in a cw laser field. The theory is found to work well for the propagation duration of several molecular vibrational periods and wide energy range. Although the formulation is made for the case of laser induced nonadiabatic processes, it is straightforwardly applicable to ordinary electronically nonadiabatic chemical dynamics

  18. Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase.

    Science.gov (United States)

    Chen, Jia; Li, Ye-Fei; Sit, Patrick; Selloni, Annabella

    2013-12-18

    Titanium dioxide (TiO2) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron transfer (PCET), which is considered responsible for the large OER overpotential on TiO2. We use a periodic model of the TiO2/water interface that includes a slab of anatase TiO2 and explicit water molecules, sample the solvent configurations by first principles molecular dynamics, and determine the energy profiles of the two electronic states involved in the electron transfer (ET) by hybrid functional calculations. Our results suggest that the first PCET is sequential, with the ET following the proton transfer. The ET occurs via an inner sphere process, which is facilitated by a state in which one electronic hole is shared by the two oxygen ions involved in the transfer.

  19. Review of electronic-nose technologies and algorithms to detect hazardous chemicals in the environment

    Science.gov (United States)

    Alphus D. Wilson

    2012-01-01

    Novel mobile electronic-nose (e-nose) devices and algorithms capable of real-time detection of industrial and municipal pollutants, released from point-sources, recently have been developed by scientists worldwide that are useful for monitoring specific environmental-pollutant levels for enforcement and implementation of effective pollution-abatement programs. E-nose...

  20. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set

    NARCIS (Netherlands)

    Paschoal, D.; Fonseca Guerra, C.; de Oliveira, M.A.L.; Ramalho, T.C.; Dos Santos, H.F.

    2016-01-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the

  1. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

    Energy Technology Data Exchange (ETDEWEB)

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L., E-mail: aburin@tulane.edu [Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States)

    2016-07-21

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  2. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

    Science.gov (United States)

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L.

    2016-07-01

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  3. Electronic structure of transition metal-isocorrole complexes: A first quantum chemical study

    NARCIS (Netherlands)

    van Oort, B; Tangen, E; Ghosh, A.

    2004-01-01

    DFT calculations indicate that the broad electronic-structural features of metalloisocorroles are rather similar to those of analogous metallocorroles. Thus, like their corrole analogues, many metalloisocorroles feature substantially non-innocent ligands. Another key point is that both corroles and

  4. Topological Aspects of Chemical Reactivity. Destiny of Electron Pairs in Allowed and Forbidden Pericyclic Reactions.

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert

    2017-01-01

    Roč. 30, č. 12 (2017), č. článku e3706. ISSN 0894-3230 Institutional support: RVO:67985858 Keywords : curved arrow formalism * electron reorganization * pericyclic reactions Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 1.336, year: 2016

  5. Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study

    Czech Academy of Sciences Publication Activity Database

    Haldar, Susanta; Kolář, Michal; Sedlák, Robert; Hobza, Pavel

    2012-01-01

    Roč. 116, č. 48 (2012), s. 25328-25336 ISSN 1932-7447 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : graphene * organic electron acceptors * interaction energies * base-pairs * hydrophobic association Subject RIV: CF - Physical ; The oretical Chemistry Impact factor: 4.814, year: 2012

  6. Vibrational, electronic and quantum chemical studies of 1,2,4-benzenetricarboxylic-1,2-anhydride.

    Science.gov (United States)

    Arjunan, V; Raj, Arushma; Subramanian, S; Mohan, S

    2013-06-01

    The FTIR and FT-Raman spectra of 1,2,4-benzenetricarboxylic-1,2-anhydride (BTCA) have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. The complete vibrational assignments and analysis of BTCA have been performed. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP, MP2, B3PW91) method using 6-311++G(**), 6-31G(**) and cc-pVTZ basis sets. The structural parameters, energies, thermodynamic parameters, vibrational frequencies and the NBO charges of BTCA were determined by the DFT method. The (1)H and (13)C isotropic chemical shifts (δ ppm) of BTCA with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. The delocalization energies of different types of interactions were determined. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. Analysis of very thin organic fibres by means of small spots electron spectroscopy for chemical analysis

    International Nuclear Information System (INIS)

    Daiser, S.M.; Cormia, R.D.; Scharpen, L.

    1985-01-01

    ESCA analysis of very thin organic fibres as small as a few micrometer diameter is now possible using the small spot X-ray capability of the SSX100 ESCA system. The sampling method involves suspending the material in the SSX100 chamber, and illuminating it with a monochromatized X-ray beam of 150-300 μm diameter. From the small spot ESCA spectra one can determine the chemical character of the organic layer and the thickness. (Author)

  8. Chemical and structural properties of Pd nanoparticle-decorated graphene-Electron spectroscopic methods and QUASES

    Czech Academy of Sciences Publication Activity Database

    Lesiak, B.; Jiříček, Petr; Bieloshapka, Igor

    2017-01-01

    Roč. 404, May (2017), s. 300-309 ISSN 0169-4332 R&D Projects: GA MŠk LM2015088 Institutional support: RVO:68378271 Keywords : graphite (Gr) * graphene oxide (GO) * reduced graphene oxide (RGO) * Pd nanoparticles * XPS * QUASES * REELS * chemical and structural properties Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.387, year: 2016

  9. B{sub 36} borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Shahbazi Kootenaei, Amirhossein, E-mail: a.kootenaei@gmail.com [Department of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr (Iran, Islamic Republic of); Ansari, Goodarz [Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr (Iran, Islamic Republic of)

    2016-08-06

    Pristine carbon nanotubes and graphene show great sensitivity toward several lethal gases but cannot identify some extremely toxic chemicals such as formaldehyde (HCOH). Recent successful synthesis of all-boron graphene-like sheets attracted strong interest in exploring their possible applications. Herein, we inspected the potential application of B{sub 36} borophene sheet as a sensor for HCOH detection, using density functional theory computations. Different theoretical levels including B97D and Minnesota 06 functionals with different basis sets were employed. It was predicted that the electrical conductivity of B{sub 36} borophene significantly increases at the presence of HCOH molecules, thereby generating an electrical signal. The electrical signal is increased by increasing the number of adsorbed HCOH molecules, indicating that this sensor is sensitive to the concentration (or pressure) of HCOH gas. These results suggest that the pristine borophene may be used in the HCOH chemical sensors. - Highlights: • B{sub 36} borophene sheet can be used as a chemical sensor for HCOH detection. • The B{sub 36} is sensitive to the concentration of HCOH. • When the B{sub 36} adsorbs HCOH molecules, it is converted to a p-type semiconductor.

  10. Control of chemical reactions with electron beams; Kontrolle chemischer Reaktionen mit Elektronenstrahlung

    Energy Technology Data Exchange (ETDEWEB)

    Boehler, Esther

    2014-03-18

    Interaction between low-energy electrons and molecules can lead to dissociative electron attachment (DEA) or dissociative ionization (DI). In condensed matter, the resulting reactive fragments can attack adjacent molecules to yield larger products. In this thesis, reactions initiated by DEA to acetonitrile in condensed phase have been compared to the known gas phase fragmentation channels. Also, gas phase DEA experiments have been performed on chlorosilanes to study the effect of a variation of the organic ligands on the energy of their molecular orbitals and reactivity in DEA processes. Furthermore, hydroamination reactions induced by DI for different alkenes and amines have been investigated. A similar reaction of ammonia and carbon monoxide was shown to produce formamide (HCONH2), which is the smallest molecule to contain a peptide bond and thus represents an important building block of biologically relevant substances.

  11. Electronic parameters and top surface chemical stability of RbPb{sub 2}Br{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Atuchin, V.V., E-mail: atuchin@thermo.isp.nsc.ru [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Isaenko, L.I. [Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Kesler, V.G. [Laboratory of Physical Principles for Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Pokrovsky, L.D. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Tarasova, A.Yu. [Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 90, 630090 (Russian Federation)

    2012-01-16

    Highlights: Black-Right-Pointing-Pointer Bridgman growth of RbPb{sub 2}Br{sub 5} crystal. Black-Right-Pointing-Pointer Electronic structure measurements with XPS. Black-Right-Pointing-Pointer Optical crystalline surface fabrication. - Abstract: The RbPb{sub 2}Br{sub 5} crystal has been grown by Bridgman method. The electronic structure of RbPb{sub 2}Br{sub 5} has been measured with XPS for a powder sample. High chemical stability of RbPb{sub 2}Br{sub 5} surface is verified by weak intensity of O 1s core level recorded by XPS and structural RHEED measurements. Chemical bonding effects have been observed by the comparative analysis of element core levels and crystal structure of RbPb{sub 2}Br{sub 5} and several rubidium- and lead-containing bromides using binding energy difference parameters {Delta}{sub Rb} = (BE Rb 3d - BE Br 3d) and {Delta}{sub Pb} = (BE Pb 4f{sub 7/2} - BE Br 3d).

  12. Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

    International Nuclear Information System (INIS)

    Matar, S.F.; Pöttgen, R.; Al Alam, A.F.; Ouaini, N.

    2012-01-01

    The electronic structure of the ternary nitride Li 2 ZrN 2 is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N–N interactions are found dominant at the top of the valence band of Li 2 ZrN 2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li 2−x ZrN 2 (x=∼1) is favored. - Graphical abstract: Trigonal structure of Li 2 ZrN 2 showing the Zr–N–Li layers along the c-axis. Highlights: ► Li 2 ZrN 2 calculated insulating with a 1.8 eV gap in agreement with its light green color. ► Lithium de-intercalation is energetically favored for one out of two Li equivalents. ► Li plays little role in the change of the structure, ensured by Zr and N binding. ► Similar changes in the electronic structure as for various intercalated phases of ZrN.

  13. Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

    International Nuclear Information System (INIS)

    Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao

    2010-01-01

    We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.

  14. Fabrication of submicron conducting and chemically functionalized structures from poly(3-octylthiophene) by an electron beam

    International Nuclear Information System (INIS)

    Cai, S.X.; Kanskar, M.; Nabity, J.C.; Keana, J.F.W.; Wybourne, M.N.

    1992-01-01

    The authors present a novel method of using an electron beam to both functionalize and cross-link poly (3-octylthiophene) (P3OT) in a single step to produce submicron scale polymer structures carrying functionalized groups. P3OT is shown to be a negative electron-beam resist with a sensitivity of 15-30 μC cm -2 .The electrical conductivity of doped P3OT wire structures was measured at room temperature and was found to be in the range 4.0-5.9 Ω -1 cm -1 . Electron-beam exposure of P3OT films containing 7 wt % of N-hydroxysuccinimide (NHS) functionalized perfluorophenyl azide 2 resulted in the incorporation of the NHS functional groups in the polymer, as well as cross-linking. The functionalized submicron structures were found to be weakly fluorescent under fluorescein excitation (450-490 nm), but after treatment with a solution of 5-(aminoacetamido)fluorescein in ethanol the structures became strongly fluorescent. 27 refs., 3 figs

  15. The European Society of Human Reproduction and Embryology guideline for the diagnosis and treatment of endometriosis : an electronic guideline implementability appraisal

    NARCIS (Netherlands)

    van Dijk, Lotte J. E. W.; Nelen, Willianne L. D. M.; D'Hooghe, Thomas M.; Dunselman, Gerard A. J.; Hermens, Rosella P. M. G.; Bergh, Christina; Nygren, Karl G.; Simons, Arnold H. M.; de Sutter, Petra; Marshall, Catherine; Burgers, Jako S.; Kremer, Jan A. M.

    2011-01-01

    Background: Clinical guidelines are intended to improve healthcare. However, even if guidelines are excellent, their implementation is not assured. In subfertility care, the European Society of Human Reproduction and Embryology (ESHRE) guidelines have been inventoried, and their methodological

  16. Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

    Science.gov (United States)

    Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

    2018-03-01

    The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

  17. The Anomalous Metalloporphyrin and Chlorophyll a Activated Chemiluminescence of Dimethyldioxetanone. Chemically Initiated Electron-Exchange Luminescence.

    Science.gov (United States)

    1980-02-26

    cadmium, and magnesium porphyrins the first oxidation is ligand centered. 7 On the other hand, for silver and cobalt porphyrin the first oxidation...kQ . Cyclic voltammetry was done in argon saturated dichlor- omethane solution at (23±2)°C with 0.1 M tetra-n-butyl-ammonium perchlorate as supporting...TECHNICAL REPORT DISTRIBUTION LIST. 051A No. No. Copies Cpe Dr. M. A. El-Sayed Dr. ItI. Rauhut Department of Chemistry Chemical Research Division University

  18. Cryptozoology Society

    Science.gov (United States)

    Richman, Barbara T.

    Reports of Loch Ness monsters, Bigfoot, and the Yeti spring u p from time to time, sparking scientific controversy about the veracity of these observations. Now an organization has been established to help cull, analyze, and disseminate information on the alleged creatures. The International Society of Cryptozoology, formed at a January meeting at the U.S. National Museum of Natural History of the Smithsonian Institution, will serve as the focal point for the investigation, analysis, publication, and discussion of animals of unexpected form or size or of unexpected occurrences in time or space.

  19. Combining scanning tunneling microscopy and synchrotron radiation for high-resolution imaging and spectroscopy with chemical, electronic, and magnetic contrast

    International Nuclear Information System (INIS)

    Cummings, M.L.; Chien, T.Y.; Preissner, C.; Madhavan, V.; Diesing, D.; Bode, M.; Freeland, J.W.; Rose, V.

    2012-01-01

    The combination of high-brilliance synchrotron radiation with scanning tunneling microscopy opens the path to high-resolution imaging with chemical, electronic, and magnetic contrast. Here, the design and experimental results of an in-situ synchrotron enhanced x-ray scanning tunneling microscope (SXSTM) system are presented. The system is designed to allow monochromatic synchrotron radiation to enter the chamber, illuminating the sample with x-ray radiation, while an insulator-coated tip (metallic tip apex open for tunneling, electron collection) is scanned over the surface. A unique feature of the SXSTM is the STM mount assembly, designed with a two free-flex pivot, providing an angular degree of freedom for the alignment of the tip and sample with respect to the incoming x-ray beam. The system designed successfully demonstrates the ability to resolve atomic-scale corrugations. In addition, experiments with synchrotron x-ray radiation validate the SXSTM system as an accurate analysis technique for the study of local magnetic and chemical properties on sample surfaces. The SXSTM system's capabilities have the potential to broaden and deepen the general understanding of surface phenomena by adding elemental contrast to the high-resolution of STM. -- Highlights: ► Synchrotron enhanced x-ray scanning tunneling microscope (SXSTM) system designed. ► Unique STM mount design allows angular DOF for tip alignment with x-ray beam. ► System demonstrates ability to resolve atomic corrugations on HOPG. ► Studies show chemical sensitivity with STM tip from photocurrent and tunneling. ► Results show system's ability to study local magnetic (XMCD) properties on Fe films.

  20. Recycling-oriented characterization of plastic frames and printed circuit boards from mobile phones by electronic and chemical imaging

    Energy Technology Data Exchange (ETDEWEB)

    Palmieri, Roberta; Bonifazi, Giuseppe; Serranti, Silvia, E-mail: silvia.serranti@uniroma1.it

    2014-11-15

    Highlights: • A recycling oriented characterization of end-of-life mobile phones was carried out. • Characterization was developed in a zero-waste-perspective, aiming to recover all the mobile phone materials. • Plastic frames and printed circuit boards were analyzed by electronic and chemical imaging. • Suitable milling/classification strategies were set up to define specialized-pre-concentrated-streams. • The proposed approach can improve the recovery of polymers, base/precious metals, rare earths and critical raw materials. - Abstract: This study characterizes the composition of plastic frames and printed circuit boards from end-of-life mobile phones. This knowledge may help define an optimal processing strategy for using these items as potential raw materials. Correct handling of such a waste is essential for its further “sustainable” recovery, especially to maximize the extraction of base, rare and precious metals, minimizing the environmental impact of the entire process chain. A combination of electronic and chemical imaging techniques was thus examined, applied and critically evaluated in order to optimize the processing, through the identification and the topological assessment of the materials of interest and their quantitative distribution. To reach this goal, end-of-life mobile phone derived wastes have been systematically characterized adopting both “traditional” (e.g. scanning electronic microscopy combined with microanalysis and Raman spectroscopy) and innovative (e.g. hyperspectral imaging in short wave infrared field) techniques, with reference to frames and printed circuit boards. Results showed as the combination of both the approaches (i.e. traditional and classical) could dramatically improve recycling strategies set up, as well as final products recovery.

  1. Recycling-oriented characterization of plastic frames and printed circuit boards from mobile phones by electronic and chemical imaging

    International Nuclear Information System (INIS)

    Palmieri, Roberta; Bonifazi, Giuseppe; Serranti, Silvia

    2014-01-01

    Highlights: • A recycling oriented characterization of end-of-life mobile phones was carried out. • Characterization was developed in a zero-waste-perspective, aiming to recover all the mobile phone materials. • Plastic frames and printed circuit boards were analyzed by electronic and chemical imaging. • Suitable milling/classification strategies were set up to define specialized-pre-concentrated-streams. • The proposed approach can improve the recovery of polymers, base/precious metals, rare earths and critical raw materials. - Abstract: This study characterizes the composition of plastic frames and printed circuit boards from end-of-life mobile phones. This knowledge may help define an optimal processing strategy for using these items as potential raw materials. Correct handling of such a waste is essential for its further “sustainable” recovery, especially to maximize the extraction of base, rare and precious metals, minimizing the environmental impact of the entire process chain. A combination of electronic and chemical imaging techniques was thus examined, applied and critically evaluated in order to optimize the processing, through the identification and the topological assessment of the materials of interest and their quantitative distribution. To reach this goal, end-of-life mobile phone derived wastes have been systematically characterized adopting both “traditional” (e.g. scanning electronic microscopy combined with microanalysis and Raman spectroscopy) and innovative (e.g. hyperspectral imaging in short wave infrared field) techniques, with reference to frames and printed circuit boards. Results showed as the combination of both the approaches (i.e. traditional and classical) could dramatically improve recycling strategies set up, as well as final products recovery

  2. Radiation chemical studies on the electron-beam treatment of exhaust gases

    International Nuclear Information System (INIS)

    Washino, Masamitsu; Tokunaga, Okihiro; Nishimura, Koichi; Suzuki, Nobutake

    1980-03-01

    This report summarizes the radiation chemical studies on the synthetic models of exhaust gases which has been done in JAERI-Takasaki. Radiation-induced reactions of low concentrations of SO 2 and NO was studied in dry and moist mixtures of N 2 and O 2 . SO 2 was oxidized to H 2 SO 4 only in the moist mixtures. Oxidation of NO and reduction of NO 2 took place simultaneously and approached to a radiation-chemical stationary state in the dry N 2 -O 2 systems. NO was easily oxidized to NO 2 and finally to HNO 3 in the moist systems. Addition of NH 3 in the mixture enhanced the NO-removing reactions and suppressed the NO 2 - and HNO 3 -formations. A set of reaction mechanisms deduced is proposed. The reaction proceeds by the mechanism of such indirect effect of radiation as the energies absorbed by the main components are transferred and utilized effectively to the SO 2 - and NO sub(x)-removing reactions. (author)

  3. Chemical states and electronic structure of a HfO(-2)/Ge(001) interface

    International Nuclear Information System (INIS)

    Seo, Kang-ill; McIntyre, Paul C.; Stanford U., Materials Sci. Dept.; Sun, Shiyu; Lee, Dong-Ick; Pianetta, Piero; SLAC, SSRL; Saraswat, Krishna C.; Stanford U., Elect. Eng. Dept.

    2005-01-01

    We report the chemical bonding structure and valence band alignment at the HfO 2 /Ge (001) interface by systematically probing various core level spectra as well as valence band spectra using soft x-rays at the Stanford Synchrotron Radiation Laboratory. We investigated the chemical bonding changes as a function of depth through the dielectric stack by taking a series of synchrotron photoemission spectra as we etched through the HfO 2 film using a dilute HF-solution. We found that a very non-stoichiometric GeO x layer exists at the HfO 2 /Ge interface. The valence band spectra near the Fermi level in each different film structure were carefully analyzed, and as a result, the valence band offset between Ge and GeO x was determined to be ΔE v (Ge-GeO x ) = 2.2 ± 0.15 eV, and that between Ge and HfO 2 , ΔE v (Ge-HfO 2 ) = 2.7 ± 0.15 eV

  4. Chemical engineering in the electronics industry: progress towards the rational design of organic semiconductor heterojunctions

    KAUST Repository

    Clancy, Paulette

    2012-01-01

    We review the current status of heterojunction design for combinations of organic semiconductor materials, given its central role in affecting the device performance for electronic devices and solar cell applications. We provide an emphasis on recent progress towards the rational design of heterojunctions that may lead to higher performance of charge separation and mobility. We also play particular attention to the role played by computational approaches and its potential to help define the best choice of materials for solar cell development in the future. We report the current status of the field with respect to such goals. © 2012 Elsevier Ltd.

  5. Chemical engineering in the electronics industry: progress towards the rational design of organic semiconductor heterojunctions

    KAUST Repository

    Clancy, Paulette

    2012-05-01

    We review the current status of heterojunction design for combinations of organic semiconductor materials, given its central role in affecting the device performance for electronic devices and solar cell applications. We provide an emphasis on recent progress towards the rational design of heterojunctions that may lead to higher performance of charge separation and mobility. We also play particular attention to the role played by computational approaches and its potential to help define the best choice of materials for solar cell development in the future. We report the current status of the field with respect to such goals. © 2012 Elsevier Ltd.

  6. Electronic structure and chemical bonding of nanocrystalline-TiC/amorphous-C nanocomposites

    OpenAIRE

    Magnuson, Martin; Lewin, Erik; Hultman, Lars; Jansson, Ulf

    2009-01-01

    Theelectronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has beeninvestigated by soft x-ray absorption and emission spectroscopy. The measuredspectra at the Ti 2p and C 1s thresholds of the nanocompositesare compared to those of Ti metal and amorphous C.The corresponding intensities of the electronic states for the valenceand conduction bands in the nanocomposites are shown to stronglydepend on the TiC carbide grain size. An increased chargetransfer between the Ti 3d-eg...

  7. Synthesis of ultrathin polymer insulating layers by initiated chemical vapour deposition for low-power soft electronics.

    Science.gov (United States)

    Moon, Hanul; Seong, Hyejeong; Shin, Woo Cheol; Park, Won-Tae; Kim, Mincheol; Lee, Seungwon; Bong, Jae Hoon; Noh, Yong-Young; Cho, Byung Jin; Yoo, Seunghyup; Im, Sung Gap

    2015-06-01

    Insulating layers based on oxides and nitrides provide high capacitance, low leakage, high breakdown field and resistance to electrical stresses when used in electronic devices based on rigid substrates. However, their typically high process temperatures and brittleness make it difficult to achieve similar performance in flexible or organic electronics. Here, we show that poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane) (pV3D3) prepared via a one-step, solvent-free technique called initiated chemical vapour deposition (iCVD) is a versatile polymeric insulating layer that meets a wide range of requirements for next-generation electronic devices. Highly uniform and pure ultrathin films of pV3D3 with excellent insulating properties, a large energy gap (>8 eV), tunnelling-limited leakage characteristics and resistance to a tensile strain of up to 4% are demonstrated. The low process temperature, surface-growth character, and solvent-free nature of the iCVD process enable pV3D3 to be grown conformally on plastic substrates to yield flexible field-effect transistors as well as on a variety of channel layers, including organics, oxides, and graphene.

  8. The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

    2018-03-01

    The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.

  9. Evolution of Taste Compounds of Dezhou-Braised Chicken During Cooking Evaluated by Chemical Analysis and an Electronic Tongue System.

    Science.gov (United States)

    Liu, Dengyong; Li, Shengjie; Wang, Nan; Deng, Yajun; Sha, Lei; Gai, Shengmei; Liu, Huan; Xu, Xinglian

    2017-05-01

    This paper aimed to study the time course changes in taste compounds of Dezhou-braised chicken during the entire cooking process mainly consisting of deep-frying, high-temperature boiling, and low-temperature braising steps. For this purpose, meat samples at different processing stages were analyzed for 5'-nucleotides and free amino acids, and were also subjected to electronic tongue measurements. Results showed that IMP, Glu, Lys, and sodium chloride were the main compounds contributing to the taste attributes of the final product. IMP and Glu increased in the boiling step and remained unchanged in the following braising steps. Meanwhile, decrease in Lys content and increase in sodium chloride content were observed over time in both boiling and braising steps. Intensities for bitterness, saltiness, and Aftertaste-B obtained from the electronic tongue analysis were correlated with the concentrations of these above chemical compounds. Therefore, the electronic tongue system could be applied to evaluate the taste development of Dezhou-braised chicken during processing. © 2017 Institute of Food Technologists®.

  10. Rhombic Coulomb diamonds in a single-electron transistor based on an Au nanoparticle chemically anchored at both ends.

    Science.gov (United States)

    Azuma, Yasuo; Onuma, Yuto; Sakamoto, Masanori; Teranishi, Toshiharu; Majima, Yutaka

    2016-02-28

    Rhombic Coulomb diamonds are clearly observed in a chemically anchored Au nanoparticle single-electron transistor. The stability diagrams show stable Coulomb blockade phenomena and agree with the theoretical curve calculated using the orthodox model. The resistances and capacitances of the double-barrier tunneling junctions between the source electrode and the Au core (R1 and C1, respectively), and those between the Au core and the drain electrode (R2 and C2, respectively), are evaluated as 4.5 MΩ, 1.4 aF, 4.8 MΩ, and 1.3 aF, respectively. This is determined by fitting the theoretical curve against the experimental Coulomb staircases. Two-methylene-group short octanedithiols (C8S2) in a C8S2/hexanethiol (C6S) mixed self-assembled monolayer is concluded to chemically anchor the core of the Au nanoparticle at both ends between the electroless-Au-plated nanogap electrodes even when the Au nanoparticle is protected by decanethiol (C10S). This is because the R1 value is identical to that of R2 and corresponds to the tunneling resistances of the octanedithiol chemically bonded with the Au core and the Au electrodes. The dependence of the Coulomb diamond shapes on the tunneling resistance ratio (R1/R2) is also discussed, especially in the case of the rhombic Coulomb diamonds. Rhombic Coulomb diamonds result from chemical anchoring of the core of the Au nanoparticle at both ends between the electroless-Au-plated nanogap electrodes.

  11. An Experimental and Quantum Chemical Study of the Electronic Spectrum of the HBCl Free Radical

    Science.gov (United States)

    Gharaibeh, Mohammed A.; Nagarajan, Ramya; Clouthier, Dennis J.; Tarroni, Ricardo

    2012-06-01

    The chloroborane (HBCl) free radical has a complex electronic spectrum in the visible that involves a transition from a bent ground state to a linear excited state, both of which are the Renner-Teller components of what would be a ^2π state at linearity. We have used the synchronous-scan LIF and single vibronic level emission techniques to untangle the many overlapping vibronic bands and assign upper state K quantum numbers for jet-cooled HBCl and DBCl. The radicals were produced in a pulsed electric discharge jet using a precursor mixture of boron trichloride (BCl_3) and hydrogen or deuterium in high-pressure argon. As an important aid to understanding the data, the ground and excited state high level ab initio potential energy surfaces (PES) have been calculated and the vibrational levels obtained variationally. The calculated ground state levels are in excellent agreement with the emission data validating the quality of the PES. Aside from an approximately 100 cm-1 shift in the upper state electronic term value, the calculated excited state vibrational energy levels and isotope shifts match the LIF data very well, allowing the observed bands to be assigned with confidence.

  12. Chemical bonding and electronic localization in a Ga(I) amide.

    Science.gov (United States)

    Thomsen, Maja K; Dange, Deepak; Jones, Cameron; Overgaard, Jacob

    2015-10-05

    The electron density in a one-coordinate [Ga(I) N(SiMe3 )R] complex has been determined from ab initio calculations and multipole modeling of 90 K X-ray data. The topologies of the Laplacian distribution and the ELI-D match a situation having an sp(3) -hybridized nitrogen with a tetrahedral arrangement of two single σ-bonds (to carbon and silicon) and two lone pairs pointing towards gallium in a scissor-grasping fashion. The analysis of the Laplacian distribution furthermore reveals a ligand-induced charge concentration (LICC) in the outer core of gallium oriented directly towards the nitrogen atom, and thus in between the two lone pairs. These observations might suggest that the trigonal planar nitrogen geometry result from a dative GaN bond, in which the roles of the metal and the ligand have been reversed with respect to a "standard" metal-ligand interaction, that is, the metal is here electron-donating. The ELI-D reveals a diffuse and directional lone pair on gallium, suggesting that this complex could serve as a σ-donor. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

    International Nuclear Information System (INIS)

    Matar, S.F.; Nakhl, M.; Al Alam, A.F.; Ouaini, N.; Chevalier, B.

    2010-01-01

    Graphical abstract: Base centered orthorhombic YNiH X structure. For x = 3, only H1 and H2 are present. Highest hydrogen content YNiH 4 is obtained when H3 are added. - Abstract: Within density functional theory, establishing the equations of states of YNi in two different controversial structures in the literature, leads to determine the orthorhombic FeB-type as the ground state one with small energy difference. For YNiH 3 and YNiH 4 hydrides crystallizing in the orthorhombic CrB-type structure the geometry optimization and the ab initio determination of the H atomic positions show that the stability of hydrogen decreases from the tri- to the tetra- hydride. New states brought by hydrogen within the valence band lead to its broadening and to enhanced localization of metal density of states. The chemical bonding analysis shows a preferential Ni-H bonding versus Y-H.

  14. YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Matar, S.F., E-mail: matar@icmcb-bordeaux.cnrs.fr [CNRS, Universite de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac (France); Nakhl, M. [Universite Libanaise, Laboratoire de Chimie-Physique des Materiaux LCPM, Fanar (Lebanon); Al Alam, A.F.; Ouaini, N. [Universite Saint-Esprit de Kaslik, Faculte des Sciences et de Genie Informatique, Jounieh (Lebanon); Chevalier, B. [CNRS, Universite de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac (France)

    2010-11-25

    Graphical abstract: Base centered orthorhombic YNiH{sub X} structure. For x = 3, only H1 and H2 are present. Highest hydrogen content YNiH{sub 4} is obtained when H3 are added. - Abstract: Within density functional theory, establishing the equations of states of YNi in two different controversial structures in the literature, leads to determine the orthorhombic FeB-type as the ground state one with small energy difference. For YNiH{sub 3} and YNiH{sub 4} hydrides crystallizing in the orthorhombic CrB-type structure the geometry optimization and the ab initio determination of the H atomic positions show that the stability of hydrogen decreases from the tri- to the tetra- hydride. New states brought by hydrogen within the valence band lead to its broadening and to enhanced localization of metal density of states. The chemical bonding analysis shows a preferential Ni-H bonding versus Y-H.

  15. Chemical bonding in view of electron charge density and kinetic energy density descriptors.

    Science.gov (United States)

    Jacobsen, Heiko

    2009-05-01

    Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. 2008 Wiley Periodicals, Inc.

  16. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

    International Nuclear Information System (INIS)

    Vetere, V.

    2002-09-01

    This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

  17. Chemical and structural properties of Pd nanoparticle-decorated graphene—Electron spectroscopic methods and QUASES

    Energy Technology Data Exchange (ETDEWEB)

    Lesiak, B., E-mail: blesiak-orlowska@ichf.edu.pl [Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warszawa (Poland); Jiricek, P.; Bieloshapka, I. [Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 6, 162-53 Prague 6 (Czech Republic)

    2017-05-15

    Highlights: • Pd-decorated graphene oxide (GO), reduced graphene oxide (RGO), graphite (Gr). • Electron spectroscopy (XPS) aided with QUASES and REELS structural analysis. • Pd nanoparticle size decreases with surface hydrophilicity (oxygen group content). • PdO{sub x} overlayer thickness increases with surface hydrophilicity. • GO reduction, Pd decoration by reduction lead to exfoliated graphene structures. - Abstract: Graphite (Gr) and carbon nanomaterials such as graphene oxide (GO) and reduced graphene oxide (RGO) and those decorated with Pd nanoparticles were investigated by photoelectron spectroscopy (XPS) aided with Quantitative Analysis of Surfaces by Electron Spectroscopy (QUASES) and reflected electron energy loss spectroscopy (REELS). Oxidation of Gr decreased the C/O ratio from 10 (Gr) to 2.2 (GO), whereas reduction of GO by N{sub 2}H{sub 4} increased this ratio to 6.6 (RGO) due to decreasing number of oxygen groups (hydroxyl, epoxy, carbonyl and hydroxyl). Graphene materials and those after Pd decoration had 6–11 average number of layers in stacked nanostructures. Pd decoration using NaBH{sub 4}-reducing agents formed nanoparticles of size 6.9 nm (Pd/Gr) > 5.3 nm (Pd/RGO) > 4.25 nm (Pd/GO), with PdO{sub x} overlayer thickness of 2.20 nm (Pd/GO) > 1.42 nm (Pd/Gr) > 1.20 nm (Pd/RGO), decreased number of oxygen groups and average number of layers. Smaller Pd nanoparticles of larger PdO{sub x} overlayer thickness were observed on highly hydrophilic substrates (functional oxygen groups content). Decoration accompanied by reduction using NaBH{sub 4} led to the removal of water attached by hydrogen bonding to graphene interplanes and the formation of PdO{sub x} overlayer from oxygen functional groups. Nanoparticle size obtained from QUASES was confirmed by Pd 3d{sub 5/2} spectra binding energy and full-width at half maximum. Various chemistry and mechanisms of graphene reduction using N{sub 2}H{sub 4} and NaBH{sub 4} were observed, where Na

  18. Electron Transfer Reactivity Patterns at Chemically Modified Electrodes: Fundamentals and Application to the Optimization of Redox Recycling Amplification Systems

    Energy Technology Data Exchange (ETDEWEB)

    Bergren, Adam Johan [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    Electroanalytical chemistry is often utilized in chemical analysis and Fundamental studies. Important advances have been made in these areas since the advent of chemically modified electrodes: the coating of an electrode with a chemical film in order to impart desirable, and ideally, predictable properties. These procedures enable the exploitation of unique reactivity patterns. This dissertation presents studies that investigate novel reaction mechanisms at self-assembled monolayers on gold. In particular, a unique electrochemical current amplification scheme is detailed that relies on a selective electrode to enable a reactivity pattern that results in regeneration of the analyte (redox recycling). This regenerating reaction can occur up to 250 times for each analyte molecule, leading to a notable enhancement in the observed current. The requirements of electrode selectivity and the resulting amplification and detection limit improvements are described with respect to the heterogeneous and homogeneous electron transfer rates that characterize the system. These studies revealed that the heterogeneous electrolysis of the analyte should ideally be electrochemically reversible, while that for the regenerating agent should be held to a low level. Moreover, the homogeneous reaction that recycles the analyte should occur at a rapid rate. The physical selectivity mechanism is also detailed with respect to the properties of the electrode and redox probes utilized. It is shown that partitioning of the analyte into/onto the adlayer leads to the extraordinary selectivity of the alkanethiolate monolayer modified electrode. Collectively, these studies enable a thorough understanding of the complex electrode mechanism required for successful redox recycling amplification systems, Finally, in a separate (but related) study, the effect of the akyl chain length on the heterogeneous electron transfer behavior of solution-based redox probes is reported, where an odd-even oscillation

  19. Time-resolved Chemical Imaging of Molecules by High-order Harmonics and Ultrashort Rescattering Electrons

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Chii Dong [Kansas State Univ., Manhattan, KS (United States)

    2016-03-21

    Directly monitoring atomic motion during a molecular transformation with atomic-scale spatio-temporal resolution is a frontier of ultrafast optical science and physical chemistry. Here we provide the foundation for a new imaging method, fixed-angle broadband laser-induced electron scattering, based on structural retrieval by direct one-dimensional Fourier transform of a photoelectron energy distribution observed along the polarization direction of an intense ultrafast light pulse. The approach exploits the scattering of a broadband wave packet created by strong-field tunnel ionization to self-interrogate the molecular structure with picometre spatial resolution and bond specificity. With its inherent femtosecond resolution, combining our technique with molecular alignment can, in principle, provide the basis for time-resolved tomography for multi-dimensional transient structural determination.

  20. Laser assisted modification and chemical metallization of electron-beam deposited ceria thin films

    International Nuclear Information System (INIS)

    Krumov, E.; Starbov, N.; Starbova, K.; Perea, A.; Solis, J.

    2009-01-01

    Excimer laser processing is applied for tailoring the surface morphology and phase composition of CeO 2 ceramic thin films. E-beam evaporation technique is used to deposit samples on stainless steel and silicate glass substrates. The films are then irradiated with ArF* excimer laser pulses under different exposure conditions. Scanning electron microscopy, optical spectrophotometry, X-ray diffractometry and EDS microanalysis are used to characterize the non-irradiated and laser-processed films. Upon UV laser exposure there is large increase of the surface roughness that is accompanied by photo-darkening and ceria reduction. It is shown that the laser induced changes in the CeO 2 films facilitate the deposition of metal nano-aggregates in a commercial copper electroless plating bath. The significance of laser modification as a novel approach for the production of CeO 2 based thin film catalysts is discussed.

  1. Laser assisted modification and chemical metallization of electron-beam deposited ceria thin films

    Energy Technology Data Exchange (ETDEWEB)

    Krumov, E., E-mail: emodk@clf.bas.bg [Central Laboratory of Photoprocesses ' Acad. Jordan Malinowski' , Bulgarian Academy of Sciences, Acad. Georgy Bonchev Str., bl. 109, 1113 Sofia (Bulgaria); Starbov, N.; Starbova, K. [Central Laboratory of Photoprocesses ' Acad. Jordan Malinowski' , Bulgarian Academy of Sciences, Acad. Georgy Bonchev Str., bl. 109, 1113 Sofia (Bulgaria); Perea, A.; Solis, J. [Instituto de Optica ' Daza de Valdes' , CSIC, 28006 Madrid (Spain)

    2009-11-15

    Excimer laser processing is applied for tailoring the surface morphology and phase composition of CeO{sub 2} ceramic thin films. E-beam evaporation technique is used to deposit samples on stainless steel and silicate glass substrates. The films are then irradiated with ArF* excimer laser pulses under different exposure conditions. Scanning electron microscopy, optical spectrophotometry, X-ray diffractometry and EDS microanalysis are used to characterize the non-irradiated and laser-processed films. Upon UV laser exposure there is large increase of the surface roughness that is accompanied by photo-darkening and ceria reduction. It is shown that the laser induced changes in the CeO{sub 2} films facilitate the deposition of metal nano-aggregates in a commercial copper electroless plating bath. The significance of laser modification as a novel approach for the production of CeO{sub 2} based thin film catalysts is discussed.

  2. Chemical Vapor Deposition of Refractory Metals and Ceramics 2. Materials Research Society Symposium Proceedings Held in Boston, Massachusetts on December 4-6, 1991. Volume 250

    Science.gov (United States)

    1993-04-01

    to many chemicals such as common acids and bases. The a-phase single crystal SiC shows good transmission (> 60%) in the wavelength range 0.5-5.0 pm...determined by the intercept method on optical micrographs of CVD ZnSe samples which were polished, and subsequently etched in hydrochloric acid ...imniportaricr to riiing C’, I) d;tivimtot ill pooli Cal appdicatiorns. Rv(eentlY, wve have es l~ hda program to) e-vailni-t (A I!:.P- niorol as artl electronlie

  3. [Studies on photo-electron-chemical catalytic degradation of the malachite green].

    Science.gov (United States)

    Li, Ming-yu; Diao, Zeng-hui; Song, Lin; Wang, Xin-le; Zhang, Yuan-ming

    2010-07-01

    A novel two-compartment photo-electro-chemical catalytic reactor was designed. The TiO2/Ti thin film electrode thermally formed was used as photo-anode, and graphite as cathode and a saturated calomel electrode (SCE) as the reference electrode in the reactor. The anode compartment and cathode compartment were connected with the ionic exchange membrane in this reactor. Effects of initial pH, initial concentration of malachite green and connective modes between the anode compartment and cathode compartment on the decolorization efficiency of malachite green were investigated. The degradation dynamics of malachite green was studied. Based on the change of UV-visible light spectrum, the degradation process of malachite green was discussed. The experimental results showed that, during the time of 120 min, the decolouring ratio of the malachite green was 97.7% when initial concentration of malachite green is 30 mg x L(-1) and initial pH is 3.0. The catalytic degradation of malachite green was a pseudo-first order reaction. In the degradation process of malachite green the azo bond cleavage and the conjugated system of malachite green were attacked by hydroxyl radical. Simultaneity, the aromatic ring was oxidized. Finally, malachite green was degraded into other small molecular compounds.

  4. An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, A.; Solomon, G. C. [Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø (Denmark)

    2016-05-21

    Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and −π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems.

  5. Structural and electronic characterization of graphene grown by chemical vapor deposition and transferred onto sapphire

    International Nuclear Information System (INIS)

    Joucken, Frédéric; Colomer, Jean-François; Sporken, Robert; Reckinger, Nicolas

    2016-01-01

    Highlights: • CVD graphene is transferred onto sapphire. • Transport measurements reveal relatively low charge carriers mobility. • Scanning probe microscopy experiments reveal the presence of robust contaminant layers between the graphene and the sapphire, responsible for the low carriers mobility. - Abstract: We present a combination of magnetotransport and local probe measurements on graphene grown by chemical vapor deposition on copper foil and subsequently transferred onto a sapphire substrate. A rather strong p-doping is observed (∼9 × 10 12 cm −2 ) together with quite low carrier mobility (∼1350 cm 2 /V s). Atomic force and tunneling imaging performed on the transport devices reveals the presence of contaminants between sapphire and graphene, explaining the limited performance of our devices. The transferred graphene displays ridges similar to those observed whilst graphene is still on the copper foil. We show that, on sapphire, these ridges are made of different thicknesses of the contamination layer and that, contrary to what was reported for hBN or certain transition metal dichalcogenides, no self-cleansing process of the sapphire substrate is observed.

  6. Review on the application of electron microprobe chemical dating method in the age research of uranium/pitchblende

    International Nuclear Information System (INIS)

    Ge Xiangkun; Qin Mingkuan; Fan Guang

    2011-01-01

    Different micro dating methods have been developed in recent years, the advantages and disadvantages are simply introduced at first. The recent development of electron microprobe chemical dating method in the age research of uraninite/pitchblende and the used analytical conditions by the precurser are presented in detail by stages. Finally, the application foreground of this method in the age research of uraninite/pitchblende and the possible problems are systematically investigated and discussed. It is believed that this method will play a big role in the age research of uranium minerals, especially in the micro dating research of tiny uranium minerals (φ < 10 μm) and uranium micro-ores of multi-stage. (authors)

  7. Chemical composition and electronic structure of the passive layer formed on stainless steels in a glucose-oxidase solution

    Energy Technology Data Exchange (ETDEWEB)

    Marconnet, C. [Laboratoire de Genie des Procedes et des Materiaux, Ecole Centrale Paris, Grande Voie des Vignes, 92290 CHATENAY-MALABRY (France)], E-mail: cyril.marconnet@yahoo.fr; Wouters, Y. [Science et Ingenierie des Materiaux et Procedes, Institut National Polytechnique de Grenoble, F-38402 Saint-Martin d' Heres Cedex (France); Miserque, F. [Laboratoire de Reactivite des Surfaces et des Interfaces, CEA Saclay, Bat. 391, 91191 GIF-SUR-YVETTE (France); Dagbert, C. [Laboratoire de Genie des Procedes et des Materiaux, Ecole Centrale Paris, Grande Voie des Vignes, 92290 CHATENAY-MALABRY (France)], E-mail: catherine.dagbert@ecp.fr; Petit, J.-P. [Laboratoire d' Electrochimie et de Physico-chimie des Materiaux et des Interfaces, INPG, F-38402 Saint-Martin d' Heres Cedex (France); Galerie, A. [Science et Ingenierie des Materiaux et Procedes, Institut National Polytechnique de Grenoble, F-38402 Saint-Martin d' Heres Cedex (France); Feron, D. [Service de Corrosion et du Comportement des Materiaux dans leur Environnement, CEA Saclay, Bat. 458, 91191 GIF-SUR-YVETTE (France)

    2008-12-01

    This article deals with the interaction between the passive layer formed on UNS S30403 and S31254 stainless steels and an enzymatic solution containing glucose oxidase (GOx) and its substrate D-glucose. This enzymatic solution is often used to reproduce in laboratory the ennoblement occuring in non-sterile aerated aqueous environments because of the biofilm settlement on the surface of the metallic material. GOx catalyses the oxidation of D-glucose to gluconic acid by reducing oxygen to hydrogen peroxide and produces an organic acid. Thanks to photocurrent measurements, XPS analysis and Mott-Schottky diagrams, it is here shown that such an environment generates modifications in the chemical composition and electronic structure of the passive layer: it induces a relative enrichment of the n-type semi-conducting phase containing chromium (chromine Cr{sub 2}O{sub 3}) and an increase of the donors density in the space charge region.

  8. Chemical composition and electronic structure of the passive layer formed on stainless steels in a glucose-oxidase solution

    International Nuclear Information System (INIS)

    Marconnet, C.; Wouters, Y.; Miserque, F.; Dagbert, C.; Petit, J.-P.; Galerie, A.; Feron, D.

    2008-01-01

    This article deals with the interaction between the passive layer formed on UNS S30403 and S31254 stainless steels and an enzymatic solution containing glucose oxidase (GOx) and its substrate D-glucose. This enzymatic solution is often used to reproduce in laboratory the ennoblement occuring in non-sterile aerated aqueous environments because of the biofilm settlement on the surface of the metallic material. GOx catalyses the oxidation of D-glucose to gluconic acid by reducing oxygen to hydrogen peroxide and produces an organic acid. Thanks to photocurrent measurements, XPS analysis and Mott-Schottky diagrams, it is here shown that such an environment generates modifications in the chemical composition and electronic structure of the passive layer: it induces a relative enrichment of the n-type semi-conducting phase containing chromium (chromine Cr 2 O 3 ) and an increase of the donors density in the space charge region

  9. Electronic parameters of Sr2M2O7 (M = V, Nb, Ta) and Sr-O chemical bonding

    DEFF Research Database (Denmark)

    Atuchin, Victor V.; Grivel, Jean-Claude; Zhang, Zhaoming

    2010-01-01

    XPS measurements were carried out on Sr2Nb2O7 and Sr2Ta2O7 powder samples, which were synthesized using standard solid state method. The binding energy differences between the O 1s and cation core level, Δ(O-Sr) = BE(O 1s) - BE(Sr 3d5/2), was used to characterize the valence electron transfer...... on the formation of the Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and Sr2Ta2O7 and the previously published structural and XPS data for other Sr-oxide compounds. A new empirical relationship between Δ(O-Sr) and L(Sr-O) was obtained. Possible applications...

  10. A Decade of Information on the Use of Cardiac Implantable Electronic Devices and Interventional Electrophysiological Procedures in the European Society of Cardiology Countries

    DEFF Research Database (Denmark)

    Raatikainen, M J Pekka; Arnar, David O; Merkely, Bela

    2017-01-01

    Aims: The aim of this analysis was to provide comprehensive information on invasive cardiac arrhythmia therapies in the European Society of Cardiology (ESC) area over the past 10 years. Methods and results: The European Heart Rhythm Association (EHRA) has collected data on invasive arrhythmia...

  11. Ab initio investigations of the electronic structure and chemical bonding of Li{sub 2}ZrN{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Matar, S.F., E-mail: matar@icmcb-bordeaux.cnrs.fr [CNRS, Universite de Bordeaux, ICMCB, 87 Avenue du Docteur Albert Schweitzer, 33600 Pessac (France); Poettgen, R., E-mail: pottgen@uni-muenster.de [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster, Corrensstrasse 30, D-48149 Muenster (Germany); Al Alam, A.F., E-mail: adelalalam@usek.edu.lb [Universite Saint Esprit de Kaslik (USEK), Faculte des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh (Lebanon); Ouaini, N., E-mail: naimouaini@usek.edu.lb [Universite Saint Esprit de Kaslik (USEK), Faculte des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh (Lebanon)

    2012-06-15

    The electronic structure of the ternary nitride Li{sub 2}ZrN{sub 2} is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li{sub 2}ZrN{sub 2} and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li{sub 2-x}ZrN{sub 2} (x={approx}1) is favored. - Graphical abstract: Trigonal structure of Li{sub 2}ZrN{sub 2} showing the Zr-N-Li layers along the c-axis. Highlights: Black-Right-Pointing-Pointer Li{sub 2}ZrN{sub 2} calculated insulating with a 1.8 eV gap in agreement with its light green color. Black-Right-Pointing-Pointer Lithium de-intercalation is energetically favored for one out of two Li equivalents. Black-Right-Pointing-Pointer Li plays little role in the change of the structure, ensured by Zr and N binding. Black-Right-Pointing-Pointer Similar changes in the electronic structure as for various intercalated phases of ZrN.

  12. Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

    International Nuclear Information System (INIS)

    Lichienberger, D.L.

    1990-10-01

    This quarter has witnessed further progress both in our experimental methods of photoelectron spectroscopy and in our understanding the fundamental relationships between ionization energies and the chemistry of transition metal species. Progress continues on the new gas phase photoelectron spectrometer that combine improved capabilities for HeI/HeII UPS, XPS, and Auger investigations of organometallic molecules. Several measurements have been accomplished this year that were not possible previously. We have published the formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies, and applied the relationships to homonuclear and heteronuclear diatomic molecules, multiple bonds, and metal-ligand bonds. Studies of C-H bond activation have continued with examination of different degrees of Si-H bond addition to metals. the electronic effects of intermolecular interactions have been observed by comparing the ionizations of metal complexes in the gas phase with the ionizations of monolayer solid organometallic films prepared in ultra-high vacuum. The orientations of the molecules have been determined by scanning tunneling microscopy. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C 60 molecule, buckminsterfullerene. Studies of the following complexes are described : Fe, Os, Nb, Mo, Rh, Re, Al, and Mn. 19 refs

  13. Studies on manufacturing technology of materials for fine chemical and electronic industry use

    Energy Technology Data Exchange (ETDEWEB)

    Choi, S K; Kim, B G; Chung, H S; Lee, J C [Korea Institute of Geology Mining and Materials, Taejon (Korea, Republic of)

    1997-12-01

    Fine natural crystalline graphite which is used as a source material of a high electrically conductive film and an addition of advanced high functional solid lubricant. For use high electrically conductive film and advanced high functional solid lubricant, add new and advanced high functional properties to fine graphite powder through surface modification with gas and organic materials. Surface modification methods: 1) Searching for suitable surfactant to improve dispersing characteristics in aqueous system. 2) Adsorption with oxygen on graphite surface to improve dispersing characteristics in oil. 3) Mechanochemical process using hybridization system is to shape control and spontaneous re-arrangement of the surface layer and interaction between the particle surface and extraneous molecules. In aqueous system, the optimum conditions for graphite to disperse is with 0.3-0.5% concentrations of surfactant Lomar D PWA-40 at pH range 10-11. In order to improve dispersing characteristics in oil, the optimum conditions to adsorb over 3.5% with oxygen on graphite surface are as follows: - Tip speed {yields} 3.9 m/sec, - Reaction time {yields} at least 30 min. at 120 deg.C - inert gas and pressure {yields} dried air, 1 kgf/cm{sup 2}. The oxygen contents acts critical point for dispersing graphite in oil system so needs to control oxygen contents by use of air pressure in reacting mill. Chemical methods for coating with Stearic acid and Paraffin need above 15 weight % to graphite powders. Mechanochemical process using hybridization system is to shape control and spontaneous re-arrangement of the surface layer and interaction between the particle surface and extraneous molecules. (author). 45 refs., 9 tabs., 23 figs.

  14. Effect of gamma and electron beam irradiation on the physico-chemical and nutritional properties of mushrooms: a review.

    Science.gov (United States)

    Fernandes, Ângela; Antonio, Amilcar L; Oliveira, M Beatriz P P; Martins, Anabela; Ferreira, Isabel C F R

    2012-11-15

    The short shelf-life of mushrooms is an obstacle to the distribution and marketing of the fresh product. Thus, prolonging postharvest storage, while preserving their quality, would benefit the mushroom industry as well as consumers. There has been extensive research on finding the most appropriate technology for mushrooms preservation. Gamma, electron-beam and UV irradiation have been shown to be potential tools in extending the postharvest shelf-life of fresh mushrooms. Studies evaluating the effects of ionizing radiation are available mainly in cultivated species such as Agaricus bisporus, Lentinus edodes and Pleurotus ostreatus. This review comprises a comprehensive study of the effects of irradiation on physico-chemical parameters (weight, colour, texture and pH), chemical compounds including nutrients (proteins, sugars and vitamins) and non-nutrients (phenolics, flavonoids and flavour compounds), and on biochemical parameters such as enzymatic activity of mushrooms for different species and from different regions of the world. Copyright © 2012 Elsevier Ltd. All rights reserved.

  15. Chemical states and electronic properties of the interface between aluminium and a photoluminescent conjugated copolymer containing europium complex

    International Nuclear Information System (INIS)

    Cai, Q.J.; Ling, Q.D.; Li, S.; Zhu, F.R.; Huang, Wei; Kang, E.T.; Neoh, K.G.

    2004-01-01

    The chemical states and electronic properties of the interface between thermally evaporated aluminium and a photoluminescent conjugated copolymer containing 9,9'-dihexylfluorene and europium complex-chelated benzoate units in the main chain (PF6-Eu(dbm) 2 phen) were studied in situ by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). The changes in C 1s, Eu 3d, N 1s, and Al 2p core-level lineshapes with progressive deposition of aluminium atoms were carefully monitored. Aluminium was found to interact with the conjugated backbone of the copolymer to form the Al carbide, Al-O-C complex, and Al(III)-N chelate at the interface. In addition, the europium ions were reduced to the metallic state by the deposited aluminium atoms, which were oxidized and chelated by the 1,10-phenanthroline ligands (phen). The changes in chemical states at the interface suggest that the intramolecular energy transfer process in this copolymer had been affected. Moreover, aluminium also interacted with the bulk-adsorbed oxygen, which migrates to the surface in response to the deposition of aluminium atoms, to form a layer of metal oxides. On the other hand, the evolution of the UPS spectra suggests that the π-states of the conjugated system were affected and an unfavorable dipole layer was induced by the deposited aluminium atoms

  16. Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation

    Directory of Open Access Journals (Sweden)

    Tatiya Chokbunpiam

    2010-01-01

    Full Text Available This study aimed to design a new series of compounds consisting of a porphyrin macrocycle linked to a perylene unit via a thiophenic bridge. The structural and electronic properties of the molecules, and the effects of mono- and di-substituents R on C3 and R′ on C4 of the thiophene ring were investigated using a quantum calculation approach. The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d data set was the optimal one, considering the accuracy attained and maintaining the computer time required within tractable limits. The results from the B3LYP/6–31G(d approach indicated that significant changes of the torsion angle between the molecular planes of the porphyrin and perylene rings, compared to that of the unsubstituted derivatives, were found in the di-substituted systems bearing R = R′ = −OCH3 and −NH2, and in a mono-substituted system having R = −H and R′=−NH2. The symmetric di-substitution does not provide a significantly lower HOMO-LUMO energy gap (ΔEg. Noticeable decreases in ΔEg were found only with the substitution patterns of: R, R′ = −OCH3, −H; −OH, −H; −N(CH32, −H; −H, −NH2. UV-visible spectra of all derivatives exhibited characteristic absorption maxima of the free bases of porphyrin and perylene.

  17. Nonequilibrium chemical potential in a two-dimensional electron gas in the quantum-Hall-effect regime

    Energy Technology Data Exchange (ETDEWEB)

    Pokhabov, D. A., E-mail: pokhabov@isp.nsc.ru; Pogosov, A. G.; Budantsev, M. V.; Zhdanov, E. Yu.; Bakarov, A. K. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2016-08-15

    The nonequilibrium state of a two-dimensional electron gas in the quantum-Hall-effect regime is studied in Hall bars equipped with additional inner contacts situated within the bar. The magnetic-field dependence of the voltage drop between different contact pairs are studied at various temperatures. It was found that the voltage between the inner and outer contacts exhibits peaks of significant amplitude in narrow magnetic-field intervals near integer filling factors. Furthermore, the magnetic-field dependence of the voltage in these intervals exhibits a hysteresis, whereas the voltage between the outer contacts remains zero in the entire magnetic-field range. The appearance of the observed voltage peaks and their hysteretic behavior can be explained by an imbalance between the chemical potentials of edge and bulk states, resulting from nonequilibrium charge redistribution between the edge and bulk states when the magnetic field sweeps under conditions of the quantum Hall effect. The results of the study significantly complement the conventional picture of the quantum Hall effect, explicitly indicating the existence of a significant imbalance at the edge of the two-dimensional electron gas: the experimentally observed difference between the electrochemical potentials of the edge and bulk exceeds the distance between Landau levels by tens of times.

  18. Fluorescent carbon quantum dots synthesized by chemical vapor deposition: An alternative candidate for electron acceptor in polymer solar cells

    Science.gov (United States)

    Cui, Bo; Yan, Lingpeng; Gu, Huimin; Yang, Yongzhen; Liu, Xuguang; Ma, Chang-Qi; Chen, Yongkang; Jia, Husheng

    2018-01-01

    Excitation-wavelength-dependent blue-greenish fluorescent carbon quantum dots (CQDs) with graphite structure were synthesized by chemical vapor deposition (CVD) method. In comparison with those synthesized by hydrothermal method (named H-CQDs), C-CQDs have less hydrophilic terminal groups, showing good solubility in common organic solvents. Furthermore, these synthesized C-CQDs show a low LUMO energy level (LUMO = -3.84 eV), which is close to that of phenyl-C61-butyric acid methyl ester (PC61BM, LUMO = -4.01 eV), the most widely used electron acceptor in polymer solar cells. Photoluminescence quenching of the poly(3-hexylthiophene-2,5-diyl):C-CQDs blended film (P3HT:C-CQDs) indicated that a photo-induced charge transfer between P3HT and C-CQDs occurs in such a composite film. Bulk heterojunction solar cells using C-CQDs as electron acceptors or doping materials were fabricated and tested. High fill factors were achieved for these C-CQDs based polymer solar cells, demonstrating that CQDs synthesized by CVD could be alternative to the fullerene derivatives for applying in polymer solar cells.

  19. Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and (13)C NMR Chemical Shift Tensors.

    Science.gov (United States)

    Bouzková, Kateřina; Babinský, Martin; Novosadová, Lucie; Marek, Radek

    2013-06-11

    An understanding of the role of intermolecular interactions in crystal formation is essential to control the generation of diverse crystalline forms which is an important concern for pharmaceutical industry. Very recently, we reported a new approach to interpret the relationships between intermolecular hydrogen bonding, redistribution of electron density in the system, and NMR chemical shifts (Babinský et al. J. Phys. Chem. A, 2013, 117, 497). Here, we employ this approach to characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in (13)C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for an isolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. Although the principal relations between the EDD and CST for hydrogen bonding (HB) and stacking interactions are similar, the real-space consequences are rather different. Whereas the C-H···X hydrogen bonding influences predominantly and significantly the in-plane principal component of the (13)C CST perpendicular to the HB path and the C═O···H hydrogen bonding modulates both in-plane components of the carbonyl (13)C CST, the stacking modulates the out-of-plane electron density resulting in weak deshielding (2-8 ppm) of both in-plane principal components of the CST and weak shielding (∼ 5 ppm) of the out-of-plane component. The hydrogen-bonding and stacking interactions may add to or subtract from one another to produce total values observed experimentally. On the example of theobromine, we demonstrate

  20. Can nuclear energy support civilized society in the 21st century? From a civilization based on chemical reactions to a civilization based on nuclear reactions

    International Nuclear Information System (INIS)

    Fuji-Ie, Yoichi

    2006-01-01

    The United Nations passed and adopted 'Principles of Sustainable Development' in 1992, as a resolution on the sustainable development of mankind. It advocates maintaining the ecological system to support the earth, while presenting the ethical issue of 'impartiality within a generation', the reduction of absolute poverty and also 'impartiality between generations', in particular 'not leaving a negative legacy to the next generation'. The issue of the appropriate handling of waste is by nature an issue of safety and resources, but is also an ethical issue. Nuclear power generation is more likely to conserve the environment, if the comparison between radioactive waste and carbon dioxide is considered. The creation of hydrogen by nuclear energy resembles the ecological relationship between the sun and the earth in that it consists of the conversion of nuclear energy into chemical energy. Nuclear fission, nuclear fusion, particle acceleration and lasers can all be found in the universe. It will be possible to find a future for nuclear energy by learning from and imitating nature. If the future of nuclear energy is seen from the viewpoint of sustainability, it can be expected that energy resources will be secured and the environment will be conserved by a system of nuclear energy, which will hopefully grow into a comprehensive nuclear science and technology that supports the civilization at its roots. (orig.)

  1. Chemical disease-free survival in localized carcinoma of prostate treated with external beam irradiation: comparison of American Society of Therapeutic Radiology and Oncology Consensus or 1 ng/mL as endpoint

    International Nuclear Information System (INIS)

    Perez, Carlos A.; Michalski, Jeff M.; Lockett, Mary Ann

    2001-01-01

    Purpose: To compare postirradiation biochemical disease-free survival using the American Society of Therapeutic Radiology and Oncology (ASTRO) Consensus or elevation of postirradiation prostate-specific antigen (PSA) level beyond 1 ng/mL as an endpoint and correlate chemical failure with subsequent appearance of clinically detected local recurrence or distant metastasis. Methods and Materials: Records of 466 patients with histologically confirmed adenocarcinoma of the prostate treated with irradiation alone between January 1987 and December 1995 were analyzed; 339 patients were treated with bilateral 120 deg. arc rotation and, starting in 1992, 117 with three-dimensional conformal irradiation. Doses were 68-77 Gy in 1.8 to 2 Gy daily fractions. Minimum follow-up is 4 years (mean, 5.5 years; maximum, 9.6 years). A chemical failure was recorded using the ASTRO Consensus or when postirradiation PSA level exceeded 1 ng/mL at any time. Clinical failures were determined by rectal examination, radiographic studies, and, when clinically indicated, biopsy. Results: Six-year chemical disease-free survival rates using the ASTRO Consensus according to pretreatment PSA level for T1 tumors were: ≤4 ng/mL, 100%; 4.1-20 ng/mL, 80%; and >20 ng/mL, 50%. For T2 tumors the rates were: ≤4 ng/mL, 91%; 4.1-10 ng/mL, 81%; 10.1-20 ng/mL, 55%; 20.1-40 ng/mL, 63%; and >40 ng/mL, 46%. When postirradiation PSA levels higher than 1 ng/mL were used, the corresponding 6-year chemical disease-free survival rates for T1 tumors were 92% for pretreatment PSA levels of ≤4 ng/mL, 58-60% for levels of 4.1-20 ng/mL, and 30% for levels >20 ng/mL. For T2 tumors, the 6-year chemical disease-free survival rates were 78% in patients with pretreatment PSA levels of 4-10 ng/mL, 45% for 10.1-40 ng/mL, and 25% for >40 ng/mL. Of 167 patients with T1 tumors, 30 (18%) developed a chemical failure, 97% within 5 years from completion of radiation therapy; no patient has developed a local recurrence or distant

  2. Correlation between the Inhibition of Positronium Formation by Scavenger Molecules, and Chemical Reaction Rate of Electrons with these Molecules in Nonpolar Liquids

    DEFF Research Database (Denmark)

    Levay, B.; Mogensen, O. E.

    1977-01-01

    a correlation between the inhibition coefficient and the chemical rate constant of electrons with scavenger molecules. We found that the dependence of the inhibition coefficient on the work function (VOo)f electrons in different liquids shows a very unusual behavior, similar to that recently found...... for the chemical rate constants of quasifree electrons with the same scavenger molecules. The inhibition coefficient as a function of Vo had a maximum for C2HsBr, while it increased monotonously with decreasing V, for CC14. The inhibition coefficient for C2H5Br in a 1:l molar tetramethylsilane......-n-tetradecane mixture was found to be greater than in both of the pure components. The clear correlation found between electron scavenging rate constants and positronium inhibition constitutes the severest test to date of the spur reaction model of positronium formation. The importance of the positron annihilation...

  3. Electronics

    Science.gov (United States)

    2001-01-01

    International Acer Incorporated, Hsin Chu, Taiwan Aerospace Industrial Development Corporation, Taichung, Taiwan American Institute of Taiwan, Taipei, Taiwan...Singapore and Malaysia .5 - 4 - The largest market for semiconductor products is the high technology consumer electronics industry that consumes up...Singapore, and Malaysia . A new semiconductor facility costs around $3 billion to build and takes about two years to become operational

  4. "Design for All in the Context of the Information Society": Integration of a Specialist Course in a Generalist M.Sc. Program in Electrical and Electronics Engineering

    Science.gov (United States)

    Godino-Llorente, J. I.; Fraile, R.; Gonzalez de Sande, J. C.; Osma-Ruiz, V.; Saenz-Lechon, N.

    2012-01-01

    This paper describes an educational research experience that took place in the Electrical & Electronics Engineering Master's program offered at the Escuela Universitaria de Ingenieria Tecnica de Telecomunicacion, Universidad Politecnica de Madrid, Madrid, Spain. The focus is to provide details of the motivation behind and the design and…

  5. Development of portable mass spectrometer with electron cyclotron resonance ion source for detection of chemical warfare agents in air.

    Science.gov (United States)

    Urabe, Tatsuya; Takahashi, Kazuya; Kitagawa, Michiko; Sato, Takafumi; Kondo, Tomohide; Enomoto, Shuichi; Kidera, Masanori; Seto, Yasuo

    2014-01-01

    A portable mass spectrometer with an electron cyclotron resonance ion source (miniECRIS-MS) was developed. It was used for in situ monitoring of trace amounts of chemical warfare agents (CWAs) in atmospheric air. Instrumental construction and parameters were optimized to realize a fast response, high sensitivity, and a small body size. Three types of CWAs, i.e., phosgene, mustard gas, and hydrogen cyanide were examined to check if the mass spectrometer was able to detect characteristic elements and atomic groups. From the results, it was found that CWAs were effectively ionized in the miniECRIS-MS, and their specific signals could be discerned over the background signals of air. In phosgene, the signals of the 35Cl+ and 37Cl+ ions were clearly observed with high dose-response relationships in the parts-per-billion level, which could lead to the quantitative on-site analysis of CWAs. A parts-per-million level of mustard gas, which was far lower than its lethal dosage (LCt50), was successfully detected with a high signal-stability of the plasma ion source. It was also found that the chemical forms of CWAs ionized in the plasma, i.e., monoatomic ions, fragment ions, and molecular ions, could be detected, thereby enabling the effective identification of the target CWAs. Despite the disadvantages associated with miniaturization, the overall performance (sensitivity and response time) of the miniECRIS-MS in detecting CWAs exceeded those of sector-type ECRIS-MS, showing its potential for on-site detection in the future. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Effect of Alkali-Acid-Heat Chemical Surface Treatment on Electron Beam Melted Porous Titanium and Its Apatite Forming Ability

    Directory of Open Access Journals (Sweden)

    Suzan Bsat

    2015-04-01

    Full Text Available Advanced additive manufacturing techniques such as electron beam melting (EBM, can produce highly porous structures that resemble the mechanical properties and structure of native bone. However, for orthopaedic applications, such as joint prostheses or bone substitution, the surface must also be bio-functionalized to promote bone growth. In the current work, EBM porous Ti6Al4V alloy was exposed to an alkali acid heat (AlAcH treatment to bio-functionalize the surface of the porous structure. Various molar concentrations (3, 5, 10M and immersion times (6, 24 h of the alkali treatment were used to determine optimal parameters. The apatite forming ability of the samples was evaluated using simulated body fluid (SBF immersion testing. The micro-topography and surface chemistry of AlAcH treated samples were evaluated before and after SBF testing using scanning electron microscopy and energy dispersive X-ray spectroscopy. The AlAcH treatment successfully modified the topographical and chemical characteristics of EBM porous titanium surface creating nano-topographical features ranging from 200–300 nm in size with a titania layer ideal for apatite formation. After 1 and 3 week immersion in SBF, there was no Ca or P present on the surface of as manufactured porous titanium while both elements were present on all AlAcH treated samples except those exposed to 3M, 6 h alkali treatment. An increase in molar concentration and/or immersion time of alkali treatment resulted in an increase in the number of nano-topographical features per unit area as well as the amount of titania on the surface.

  7. Effect of Alkali-Acid-Heat Chemical Surface Treatment on Electron Beam Melted Porous Titanium and Its Apatite Forming Ability.

    Science.gov (United States)

    Bsat, Suzan; Yavari, Saber Amin; Munsch, Maximilian; Valstar, Edward R; Zadpoor, Amir A

    2015-04-08

    Advanced additive manufacturing techniques such as electron beam melting (EBM), can produce highly porous structures that resemble the mechanical properties and structure of native bone. However, for orthopaedic applications, such as joint prostheses or bone substitution, the surface must also be bio-functionalized to promote bone growth. In the current work, EBM porous Ti6Al4V alloy was exposed to an alkali acid heat (AlAcH) treatment to bio-functionalize the surface of the porous structure. Various molar concentrations (3, 5, 10M) and immersion times (6, 24 h) of the alkali treatment were used to determine optimal parameters. The apatite forming ability of the samples was evaluated using simulated body fluid (SBF) immersion testing. The micro-topography and surface chemistry of AlAcH treated samples were evaluated before and after SBF testing using scanning electron microscopy and energy dispersive X-ray spectroscopy. The AlAcH treatment successfully modified the topographical and chemical characteristics of EBM porous titanium surface creating nano-topographical features ranging from 200-300 nm in size with a titania layer ideal for apatite formation. After 1 and 3 week immersion in SBF, there was no Ca or P present on the surface of as manufactured porous titanium while both elements were present on all AlAcH treated samples except those exposed to 3M, 6 h alkali treatment. An increase in molar concentration and/or immersion time of alkali treatment resulted in an increase in the number of nano-topographical features per unit area as well as the amount of titania on the surface.

  8. Comments from the Behavioral Teratology Committee of the Japanese Teratology Society on OECD guideline for the testing of chemicals, proposal for a new guideline 426, developmental neurotoxicity study, draft document (September 2003).

    Science.gov (United States)

    Fukui, Yoshihiro; Ema, Makoto; Fujiwara, Michio; Higuchi, Hashihiro; Inouye, Minoru; Iwase, Takayuki; Kihara, Takahide; Nishimura, Tatsuya; Oi, Akihide; Ooshima, Yojiro; Otani, Hiroki; Shinomiya, Mitsuhiro; Sugioka, Kozo; Yamano, Tsunekazu; Yamashita, Keisuke H; Tanimura, Takashi

    2004-09-01

    In September 2003, a new revision of the draft guideline (Organization for Economic Co-operation and Development [OECD] Guideline for the Testing of Chemicals, Proposal for a New Guideline 426, Developmental Neurotoxicity Study) was distributed. The draft guideline consists of 51 paragraphs and an appendix. The National Coordinators were requested to arrange national expert reviews of the guideline proposal in their member countries. The member of the Behavioral Teratology (BT) Committee of the Japanese Teratology Society (JTS) reviewed, discussed and commented on the draft Test Guideline proposal. The BT Committee of the JTS also commented that the International Collaborative Study to validate this protocol should be definitely performed. These comments were sent to the OECD Secretariat. The BT Committee of the JTS expects that the comments are useful for further discussion.

  9. Electronic tongue response to chemicals in orange juice that change concentration in relation to harvest maturity and citrus greening or Huanglongbing (HLB) disease

    Science.gov (United States)

    In an earlier study, the electronic tongue system (etongue) was used to differentiate between orange juice made from healthy fruit and from fruit affected by the citrus greening or Huanglongbing (HLB) disease. This study investigated the reaction of an etongue system to the main chemicals in orange ...

  10. An infrared free electron laser system for the proposed Chemical Dynamics Research Laboratory at LBL based on a 500 MHz superconducting linac

    International Nuclear Information System (INIS)

    Kim, K.J.; Byrns, R.; Chattopadhyay, S.; Donahue, R.; Edighoffer, J.; Gough, R.; Hoyer, E.; Leemans, W.; Staples, J.; Taylor, B.; Xie, M.

    1992-09-01

    We describe a new design of the Infrared Free Electron Laser (IRFEL) for the proposed Chemical Dynamics Research Laboratory (CDRL) at LBL. The design and choice of parameters are dictated by the unique requirements of the CDRL scientific program. The accelerator system is based on the 500 MHz superconducting cavity technology to achieve a wavelength stability of 10 -4

  11. Evaluation of freestanding boron-doped diamond grown by chemical vapour deposition as substrates for vertical power electronic devices

    Energy Technology Data Exchange (ETDEWEB)

    Issaoui, R.; Achard, J.; Tallaire, A.; Silva, F.; Gicquel, A. [LSPM-CNRS (formerly LIMHP), Universite Paris 13, 99, Avenue Jean-Baptiste Clement, 93430 Villetaneuse (France); Bisaro, R.; Servet, B.; Garry, G. [Thales Research and Technology France, Campus de Polytechnique, 1 Avenue Augustin Fresnel, F-91767 Palaiseau Cedex (France); Barjon, J. [GEMaC-CNRS, Universite de Versailles Saint Quentin Batiment Fermat, 45 Avenue des Etats-Unis, 78035 Versailles Cedex (France)

    2012-03-19

    In this study, 4 x 4 mm{sup 2} freestanding boron-doped diamond single crystals with thickness up to 260 {mu}m have been fabricated by plasma assisted chemical vapour deposition. The boron concentrations measured by secondary ion mass spectroscopy were 10{sup 18} to 10{sup 20} cm{sup -3} which is in a good agreement with the values calculated from Fourier transform infrared spectroscopy analysis, thus indicating that almost all incorporated boron is electrically active. The dependence of lattice parameters and crystal mosaicity on boron concentrations have also been extracted from high resolution x-ray diffraction experiments on (004) planes. The widths of x-ray rocking curves have globally shown the high quality of the material despite a substantial broadening of the peak, indicating a decrease of structural quality with increasing boron doping levels. Finally, the suitability of these crystals for the development of vertical power electronic devices has been confirmed by four-point probe measurements from which electrical resistivities as low as 0.26 {Omega} cm have been obtained.

  12. The influence of hydrogen on the chemical, mechanical, optical/electronic, and electrical transport properties of amorphous hydrogenated boron carbide

    International Nuclear Information System (INIS)

    Nordell, Bradley J.; Karki, Sudarshan; Nguyen, Thuong D.; Rulis, Paul; Caruso, A. N.; Paquette, Michelle M.; Purohit, Sudhaunshu S.; Li, Han; King, Sean W.; Dutta, Dhanadeep; Gidley, David; Lanford, William A.

    2015-01-01

    Because of its high electrical resistivity, low dielectric constant (κ), high thermal neutron capture cross section, and robust chemical, thermal, and mechanical properties, amorphous hydrogenated boron carbide (a-B x C:H y ) has garnered interest as a material for low-κ dielectric and solid-state neutron detection applications. Herein, we investigate the relationships between chemical structure (atomic concentration B, C, H, and O), physical/mechanical properties (density, porosity, hardness, and Young's modulus), electronic structure [band gap, Urbach energy (E U ), and Tauc parameter (B 1/2 )], optical/dielectric properties (frequency-dependent dielectric constant), and electrical transport properties (resistivity and leakage current) through the analysis of a large series of a-B x C:H y thin films grown by plasma-enhanced chemical vapor deposition from ortho-carborane. The resulting films exhibit a wide range of properties including H concentration from 10% to 45%, density from 0.9 to 2.3 g/cm 3 , Young's modulus from 10 to 340 GPa, band gap from 1.7 to 3.8 eV, Urbach energy from 0.1 to 0.7 eV, dielectric constant from 3.1 to 7.6, and electrical resistivity from 10 10 to 10 15 Ω cm. Hydrogen concentration is found to correlate directly with thin-film density, and both are used to map and explain the other material properties. Hardness and Young's modulus exhibit a direct power law relationship with density above ∼1.3 g/cm 3 (or below ∼35% H), below which they plateau, providing evidence for a rigidity percolation threshold. An increase in band gap and decrease in dielectric constant with increasing H concentration are explained by a decrease in network connectivity as well as mass/electron density. An increase in disorder, as measured by the parameters E U and B 1/2 , with increasing H concentration is explained by the release of strain in the network and associated decrease in structural disorder. All of these correlations in a

  13. Electronic Government and Electronic Participation

    NARCIS (Netherlands)

    Tambouris, E; Scholl, H.J.; Janssen, M.F.W.H.A.; Wimmer, M.A.; Tarabanis, K; Gascó, M; Klievink, A.J.; Lindgren, I; Milano, M; Panagiotopoulos, P; Pardo, T.A.; Parycek, P; Sæbø, Ø

    2016-01-01

    Electronic government and electronic participation continue to transform the public sector and society worldwide and are constantly being transformed themselves by emerging information and communication technologies.This book presents papers from the 14th International Federation for Information

  14. Electronic Government and Electronic Participation

    NARCIS (Netherlands)

    Tambouris, E.; Scholl, H.J.; Janssen, M.F.W.H.A.; Wimmer, M.A.; Tarabanis, K.; Gascó, M.; Klievink, A.J.; Lindgren, I.; Milano, M.; Panagiotopoulos, P.; Pardo, T.A.; Parycek, P.; Sæbø, O.

    2015-01-01

    Electronic government and electronic participation continue to transform the public sector and society worldwide and are constantly being transformed themselves by emerging information and communication technologies. This book presents papers from the 14th International Federation for Information

  15. Tuning the electronic structure of bulk FeSe with chemical pressure using quantum oscillations and angle resolved photoemission spectroscopy (ARPES)

    Science.gov (United States)

    Coldea, Amalia

    FeSe is a unique and intriguing superconductor which can be tuned into a high temperature superconducting state using applied pressure, chemical intercalation and surface doping. In the absence of magnetism, the structural transition in FeSe is believed to be electronically driven, with the orbital degrees of freedom playing an important part. This scenario supports the stabilization of a nematic state in FeSe, which manifests as a Fermi surface deformation in the presence of strong interactions, as detected by ARPES. Another manifestation of the nematicity is the enhanced nematic susceptibility determined from elastoresistance measurements under applied strain. Isovalent Sulphur substitution onto the Selenium site constitutes a chemical pressure, which subtly modifies the electronic structure of FeSe, suppressing the structural transition without inducing high temperature superconductivity. I will present the evolution of the electronic structure with chemical pressure in FeSe, as determined from quantum oscillations and ARPES studies and I will discuss the suppression of the nematic electronic state and the role of electronic correlations. Experiments were performed at high magnetic field facilities in Tallahassee, Nijmegen and Toulouse and Diamond Light Source, UK. This work is mainly supported by EPSRC, UK (EP/I004475/1, EP/I017836/1) and I acknowledge my collaborators from Refs. .

  16. Interfacial chemical and electronic structure of cobalt deposition on 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene (C8-BTBT)

    International Nuclear Information System (INIS)

    Zhu, Menglong; Lyu, Lu; Niu, Dongmei; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

    2017-01-01

    Highlights: • Chemical reaction and band bending at the interface are confirmed by the UPS and XPS. • Co atoms mostly accumulate at or near the interface and penetration into sublayer is weak. • The electron and hole barriers are too high and interfacial buffer layer is needed for device design. - Abstract: Interfacial chemical and electronic structure of Co deposition on 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene(C8-BTBT) was investigated by ultraviolet photoemission spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS). Chemical reaction of cobalt with C8-BTBT at the interface is confirmed by a new component of S 2s peak which is electron-rich compared to the original one of C8-BTBT molecules. Intensity evolution of the core level in XPS indicates that the adsorption of Co atoms is mainly at the surface without deeper diffusion into C8-BTBT layer. Initial deposition of Co atoms downward shifts the core levels of C8-BTBT by electron transfer from isolated Co atoms or clusters to the C8-BTBT. Further deposition of Co upward shifts the core levels of C8-BTBT because of the neutralization of the thicker metal Co film. Our investigation suggests an inert buffer layer inserted to protect organic layer from reaction or decomposition and to lower the carrier barriers for both the electron and hole to improve the performance of Co/C8-BTBT-based OFETs.

  17. Interfacial chemical and electronic structure of cobalt deposition on 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene (C8-BTBT)

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Menglong; Lyu, Lu [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Niu, Dongmei, E-mail: mayee@csu.edu.cn [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Zhang, Hong; Zhang, Yuhe; Liu, Peng [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Gao, Yongli, E-mail: ygao@pas.rochester.edu [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Department of Physics and Astronomy, University of Rochester, Rochester NY14627 (United States)

    2017-04-30

    Highlights: • Chemical reaction and band bending at the interface are confirmed by the UPS and XPS. • Co atoms mostly accumulate at or near the interface and penetration into sublayer is weak. • The electron and hole barriers are too high and interfacial buffer layer is needed for device design. - Abstract: Interfacial chemical and electronic structure of Co deposition on 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene(C8-BTBT) was investigated by ultraviolet photoemission spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS). Chemical reaction of cobalt with C8-BTBT at the interface is confirmed by a new component of S 2s peak which is electron-rich compared to the original one of C8-BTBT molecules. Intensity evolution of the core level in XPS indicates that the adsorption of Co atoms is mainly at the surface without deeper diffusion into C8-BTBT layer. Initial deposition of Co atoms downward shifts the core levels of C8-BTBT by electron transfer from isolated Co atoms or clusters to the C8-BTBT. Further deposition of Co upward shifts the core levels of C8-BTBT because of the neutralization of the thicker metal Co film. Our investigation suggests an inert buffer layer inserted to protect organic layer from reaction or decomposition and to lower the carrier barriers for both the electron and hole to improve the performance of Co/C8-BTBT-based OFETs.

  18. Examination of chemical elements partitioning between the γ and γ′ phases in CMSX-4 superalloy using EDS microanalysis and electron tomography

    Directory of Open Access Journals (Sweden)

    Kruk Adam

    2014-01-01

    Full Text Available In the present study, the partition of chemical elements between γ and γ′ phases in CMSX-4 was investigated using EDS microanalysis and electron tomography (FIB-SEM and STEM-EDS methods. The investigation has been performed for the superalloy after standard heat treatment and the ex-service CMSX-4 turbine blade after operation for 12 700 hours and 200 starts in industrial gas turbine. The results have shown that Co, Cr and Re partition to the γ matrix, Ni and W are present in both γ and γ′ phases, while Al, Ti and Ta strongly partition to the γ′ phase. The results show the abilities of new analytical electron microscopy and electron tomography methods to characterize the microstructure and chemical composition of single crystal superalloys at the nanoscale.

  19. Influence of chemical disorder on the electronic level spacing distribution of the Ag{sub 5083} nanoparticle: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Medrano, L.R., E-mail: leonardoms20@gmail.com [Faculty of Physical Sciences, National University of San Marcos, P.O. Box 14-0149, Lima 14 (Peru); Landauro, C.V., E-mail: clandauros@unmsm.edu.pe [Faculty of Physical Sciences, National University of San Marcos, P.O. Box 14-0149, Lima 14 (Peru)

    2013-03-01

    In the present work we study, employing a tight-binding Hamiltonian, the influence of chemical disorder on the electronic level spacing distribution of a silver nanoparticle containing 5083 atoms (∼ 5.5 nm). This nanoparticle was obtained by molecular dynamics simulations with a tight-binding atomic potential. The results indicate that in the absence of disorder the level spacing distributions are similar to those expected for systems belonging to the Gaussian Orthogonal Ensemble. Whereas, after increasing the chemical disorder, the electronic level spacing distribution and the Σ{sub 2} statistics tend to the corresponding form for the Poisson Ensemble, i.e., the silver nanoparticle acquires an insulating character which is expected for strongly disordered systems. Hence, this kind of disorder produces the localization of the electronic states of the nanoparticle.

  20. Bulletin of the Chemical Society of Ethiopia

    African Journals Online (AJOL)

    Analytical measurement of materials requires exact knowledge of their acid dissociation constant (pKa) values. In recent years, quantum mechanical calculations have been extensively used to study of acidities in the aqueous solutions and the results were compared with the experimental values. In this study, a theoretical ...

  1. American Chemical Society, Division of Environmental Chemistry

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    Separate abstracts were prepared for 161 papers of this divisional meeting for the US Department of Energy's Database. Main topics discussed included: acid rain mitigation - liming technologies and environmental considerations; biotechnology for wastewater treatment; environmental chemistry of lakes and reservoirs and pollution prevention and process analytical chemistry

  2. Bulletin of the Chemical Society of Ethiopia

    African Journals Online (AJOL)

    Correlation of antioxidant activity of dried berry infusions with the polyphenols and selected microelements contents · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. M. M. Bratu, S. Birghila, A. Popescu, B. S. Negreanu-Pirjol, T. Negreanu-Pirjol, 1-12 ...

  3. Localization and chemical forms of cadmium in plant samples by combining analytical electron microscopy and X-ray spectromicroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Isaure, Marie-Pierre [Section d' Application des Traceurs, LITEN, CEA-Grenoble, 17, rue des Martyrs, 38054 Grenoble cedex 9 (France) and Environmental Geochemistry Group, LGIT, UMR 5559, Universite J. Fourier and CNRS, BP 53, 38041 Grenoble cedex 9 (France)]. E-mail: mpisaure@ujf-grenoble.fr; Fayard, Barbara [Laboratoire de Physique des Solides, UMR 8502 Universite Paris Sud, 91405 Orsay (France); European Synchrotron Radiation Facility, ID-21, BP220, 38043 Grenoble (France); Sarret, Geraldine [Environmental Geochemistry Group, LGIT, UMR 5559, Universite J. Fourier and CNRS, BP 53, 38041 Grenoble cedex 9 (France); Pairis, Sebastien [Laboratoire de Cristallographie, UPR 5031, 25 Avenue des Martyrs, BP 166, 38042 Grenoble cedex 9 (France); Bourguignon, Jacques [Laboratoire de Physiologie Cellulaire Vegetale, UMR 5168 CEA/CNRS/INRA/UJF, DRDC, CEA-Grenoble, 17 Avenue des Martyrs, 38054 Grenoble cedex 9 (France)

    2006-12-15

    Cadmium (Cd) is a metal of high toxicity for plants. Resolving its distribution and speciation in plants is essential for understanding the mechanisms involved in Cd tolerance, trafficking and accumulation. The model plant Arabidopsis thaliana was exposed to cadmium under controlled conditions. Elemental distributions in the roots and in the leaves were determined using scanning electron microscopy coupled with energy dispersive X-ray microanalysis (SEM-EDX), and synchrotron-based micro X-ray fluorescence ({mu}-XRF), which offers a better sensitivity. The chemical form(s) of cadmium was investigated using Cd L{sub III}-edge (3538 eV) micro X-ray absorption near edge structure ({mu}-XANES) spectroscopy. Plant {mu}-XANES spectra were fitted by linear combination of Cd reference spectra. Biological sample preparation and conditioning is a critical point because of possible artifacts. In this work we compared freeze-dried samples analyzed at ambient temperature and frozen hydrated samples analyzed at -170 deg. C. Our results suggest that in the roots Cd is localized in vascular bundles, and coordinated to S ligands. In the leaves, trichomes (epidermal hairs) represent the main compartment of Cd accumulation. In these specialized cells, {mu}-XANES results show that the majority of Cd is bound to O/N ligands likely provided by the cell wall, and a minor fraction could be bound to S-containing ligands. No significant difference in Cd speciation was observed between freeze-dried and frozen hydrated samples. This work illustrates the interest and the sensitivity of Cd L{sub III}-edge XANES spectroscopy, which is applied here for the first time to plant samples. Combining {mu}-XRF and Cd L{sub III}-edge {mu}-XANES spectroscopy offers promising tools to study Cd storage and trafficking mechanisms in plants and other biological samples.

  4. Molecular structure of tris(cyclopropylsilyl)amine as determined by gas electron diffraction and quantum-chemical calculations

    Science.gov (United States)

    Vishnevskiy, Yuri V.; Abaev, Maxim A.; Ivanov, Arkadii A.; Vilkov, Lev V.; Dakkouri, Marwan

    2008-10-01

    The molecular structure and conformation of tris(cyclopropylsilyl)amine (TCPSA) has been studied by means of gas-phase electron diffraction at 338 K and quantum-chemical calculations. A total of 12 relatively stable conformations of TCPSA molecule were considered. According to the experimental results and the DFT calculations the most stable conformer corresponds to a configuration (according to the Prelog-Klyne notation) of the type (-ac)(-ac)(+ac)-(-ac)(-ac)(+ac), where the first three parentheses describe the three different Si-N-Si-C torsional angles and the latter ones depict the rotation of the three cyclopropyl groups about the C ring-Si axes, respectively. The quantum-mechanical calculations were performed using various density functional (B3LYP, X3LYP and O3LYP) and perturbation MP2 methods in combination with double- and triple- ζ basis sets plus polarization and diffuse functions. The most important experimental geometrical parameters of TCPSA ( ra Å, ∠ h1 degrees) are: (Si-N) av = 1.741(3), (Si-C) av = 1.866(4), (C-C) av = 1.510(3), (C-C(Si)) av = 1.535(3), (N-Si-C) av = 115.1(18)°. For the purpose of comparison and searching for reasons leading to the planarity of the Si 3N moiety in trisilylated amines we carried out NBO analysis and optimized the geometries of numerous silylamines. Among these compounds was tris(allylsilyl)amine (TASA), which is isovalent and isoelectronic to TCPSA. Utilizing the structural results we obtained we could show that Si +⋯Si + electrostatic repulsive interaction is predominantly responsible for the planarity of the Si 3N skeleton in TCPSA and in all other trisilylamines we considered. We also found that regardless the size and partial charges of the substituents the Si-N-Si bond angle in various disilylamines amounts to 130 ± 2°.

  5. Spectroscopic investigation of the chemical and electronic properties of chalcogenide materials for thin-film optoelectronic devices

    Science.gov (United States)

    Horsley, Kimberly Anne

    Chalcogen-based materials are at the forefront of technologies for sustainable energy production. This progress has come only from decades of research, and further investigation is needed to continue improvement of these materials. For this dissertation, a number of chalcogenide systems were studied, which have applications in optoelectronic devices, such as LEDs and Photovoltaics. The systems studied include Cu(In,Ga)Se2 (CIGSe) and CuInSe 2 (CISe) thin-film absorbers, CdTe-based photovoltaic structures, and CdTe-ZnO nanocomposite materials. For each project, a sample set was prepared through collaboration with outside institutions, and a suite of spectroscopy techniques was employed to answer specific questions about the system. These techniques enabled the investigation of the chemical and electronic structure of the materials, both at the surface and towards the bulk. CdS/Cu(In,Ga)Se2 thin-films produced from the roll-to-roll, ambient pressure, Nanosolar industrial line were studied. While record-breaking efficiency cells are usually prepared in high-vacuum (HV) or ultra-high vacuum (UHV) environments, these samples demonstrate competitive mass-production efficiency without the high-cost deposition environment. We found relatively low levels of C contaminants, limited Na and Se oxidation, and a S-Se intermixing at the CdS/CIGSe interface. The surface band gap compared closely to previously investigated CIGSe thin-films deposited under vacuum, illustrating that roll-to-roll processing is a promising and less-expensive alternative for solar cell production. An alternative deposition process for CuInSe2 was also studied, in collaboration with the University of Luxembourg. CuInSe2 absorbers were prepared with varying Cu content and surface treatments to investigate the potential to produce an absorber with a Cu-rich bulk and Cu-poor surface. This is desired to combine the bulk characteristics of reduced defects and larger grains in Cu-rich films, while maintaining

  6. Simultaneous Scanning Electron Microscope Imaging of Topographical and Chemical Contrast Using In-Lens, In-Column, and Everhart-Thornley Detector Systems.

    Science.gov (United States)

    Zhang, Xinming; Cen, Xi; Ravichandran, Rijuta; Hughes, Lauren A; van Benthem, Klaus

    2016-06-01

    The scanning electron microscope provides a platform for subnanometer resolution characterization of material morphology with excellent topographic and chemical contrast dependent on the used detectors. For imaging applications, the predominantly utilized signals are secondary electrons (SEs) and backscattered electrons (BSEs) that are emitted from the sample surface. Recent advances in detector technology beyond the traditional Everhart-Thornley geometry have enabled the simultaneous acquisition and discrimination of SE and BSE signals. This study demonstrates the imaging capabilities of a recently introduced new detector system that consists of the combination of two in-lens (I-L) detectors and one in-column (I-C) detector. Coupled with biasing the sample stage to reduce electron-specimen interaction volumes, this trinity of detector geometry allows simultaneous acquisition of signals to distinguish chemical contrast from topographical changes of the sample, including the identification of surface contamination. The I-C detector provides 4× improved topography, whereas the I-L detector closest to the sample offers excellent simultaneous chemical contrast imaging while not limiting the minimization of working distance to obtain optimal lateral resolution. Imaging capabilities and contrast mechanisms for all three detectors are discussed quantitatively in direct comparison to each other and the conventional Everhart-Thornley detector.

  7. Fragmentation pathways and structural characterization of organophosphorus compounds related to the Chemical Weapons Convention by electron ionization and electrospray ionization tandem mass spectrometry.

    Science.gov (United States)

    Hosseini, Seyed Esmaeil; Saeidian, Hamid; Amozadeh, Ali; Naseri, Mohammad Taghi; Babri, Mehran

    2016-12-30

    For unambiguous identification of Chemical Weapons Convention (CWC)-related chemicals in environmental samples, the availability of mass spectra, interpretation skills and rapid microsynthesis of suspected chemicals are essential requirements. For the first time, the electron ionization single quadrupole and electrospray ionization tandem mass spectra of a series of O-alkyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidates (Scheme 1, cpd 4) were studied for CWC verification purposes. O-Alkyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidates were prepared through a microsynthetic method and were analyzed using electron ionization and electrospray ionization mass spectrometry with gas and liquid chromatography, respectively, as MS-inlet systems. General EI and ESI fragmentation pathways were proposed and discussed, and collision-induced dissociation studies of the protonated derivatives of these compounds were performed to confirm proposed fragment ion structures by analyzing mass spectra of deuterated analogs. Mass spectrometric studies revealed some interesting fragmentation pathways during the ionization process, such as McLafferty rearrangement, hydrogen rearrangement and a previously unknown intramolecular electrophilic aromatic substitution reaction. The EI and ESI fragmentation routes of the synthesized compounds 4 were investigated with the aim of detecting and identifying CWC-related chemicals during on-site inspection and/or off-site analysis and toxic chemical destruction monitoring. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  8. Microsynthesis and electron ionization mass spectral studies of O(S)-alkyl N,N-dimethyl alkylphosphono(thiolo)thionoamidates for Chemical Weapons Convention verification.

    Science.gov (United States)

    Saeidian, Hamdollah; Babri, Mehran; Abdoli, Morteza; Sarabadani, Mansour; Ashrafi, Davood; Naseri, Mohammad Taghi

    2012-12-15

    The availability of mass spectra and interpretation skills are essential for unambiguous identification of the Chemical Weapons Convention (CWC)-related chemicals. The O(S)-alkyl N,N-dimethyl alkylphosphono(thiolo)thionoamidates are included in the list of scheduled CWC-related compounds, but there are very few spectra from these compounds in the literature. This paper examines these spectra and their mass spectral fragmentation routes. The title chemicals were prepared through microsynthetic protocols and were analyzed using electron ionization mass spectrometry with gas chromatography as a MS-inlet system. Structures of fragments were confirmed using analysis of fragment ions of deuterated analogs, tandem mass spectrometry and density functional theory (DFT) calculations. Mass spectrometric studies revealed some interesting fragmentation pathways during the ionization process, such as alkene and amine elimination and McLafferty-type rearrangements. The most important fragmentation route of the chemicals is the thiono-thiolo rearrangement. DFT calculations are used to support MS results and to reveal relative preference formation of fragment ions. The retention indices (RIs) of all the studied compounds are also reported. Mass spectra of the synthesized compounds were investigated with the aim to enrich the Organization for the Prohibition of Chemical Weapons (OPCW) Central Analytical Database (OCAD) which may be used for detection and identification of CWC-related chemicals during on-site inspection and/or off-site analysis such as OPCW proficiency tests. Copyright © 2012 John Wiley & Sons, Ltd.

  9. The structure and conformations of piracetam (2-oxo-1-pyrrolidineacetamide): Gas-phase electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Ksenafontov, Denis N.; Moiseeva, Natalia F.; Khristenko, Lyudmila V.; Karasev, Nikolai M.; Shishkov, Igor F.; Vilkov, Lev V.

    2010-12-01

    The geometric structure of piracetam was studied by quantum chemical calculations (DFT and ab initio), gas electron diffraction (GED), and FTIR spectroscopy. Two stable mirror symmetric isomers of piracetam were found. The conformation of pyrrolidine ring is an envelope in which the C4 atom deviates from the ring plane, the angle between the planes (C3 sbnd C4 sbnd C5) and (C2 sbnd C3 sbnd C5) is 154.1°. The direction of the deviation is the same as that of the side acetamide group. The piracetam molecule is stabilized in the gas phase by an intramolecular hydrogen bond between the N9H 2 group and the oxygen O6, bonded to C2. The principal structural parameters ( re, Å and ∠e, degrees; uncertainties are 3 σLS values) were found to be: r(С3 sbnd С4) = 1.533(1), r(C4 sbnd C5) = 1.540(1), r(N1 sbnd C5) = 1.456(1), r(C2 sbnd C3) = 1.520(1), r(N1 sbnd C7) = 1.452(1), r(C7 sbnd C8) = 1.537(1), r(N1 sbnd C2) = 1.365(2), r(C8 sbnd N9) = 1.360(2), r(C2 dbnd O6) = 1.229(1), r(C8 dbnd O10) = 1.221(1), ∠C2 sbnd N1 sbnd C5 = 113.4(6), ∠N1 sbnd C2 sbnd C3 = 106.9(6), ∠N1 sbnd C7 sbnd C8 = 111.9(6), ∠C7 sbnd C8 sbnd N9 = 112.5(6), ∠N1 sbnd C2 sbnd O6 = 123.0(4), ∠C3 sbnd N1 sbnd C7 = 120.4(4), ∠C7 sbnd C8 sbnd O10 = 120.2(4), ∠C5 sbnd N1 sbnd C2 sbnd O6 = 170(6), ∠C3 sbnd C2 sbnd N1 sbnd C7 = 178(6), ∠C2 sbnd N1 sbnd C7 sbnd C8 = 84.2, ∠N1 sbnd C7 sbnd C8 sbnd O10 = 111.9.

  10. A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications

    Science.gov (United States)

    The goal of alternatives assessment (AA) is to facilitate a comparison of alternatives to a chemical of concern, resulting in the identification of safer alternatives. A two-stage methodology for comparing chemical alternatives was developed. In the first stage, alternatives are ...

  11. Citizenship in civil society?

    NARCIS (Netherlands)

    Ossewaarde, Marinus R.R.

    2007-01-01

    This article seeks to provide a conceptual framework to complement and guide the empirical analysis of civil society. The core argument is that civil society must be understood, not as a category of (post)industrialized society, but as one of individualized society. Civil society is characterized by

  12. Quantum-chemical studies of quasi-one-dimensional electron systems. Part 2. Cumulenes and origin of the forbidden zone

    Directory of Open Access Journals (Sweden)

    Yuriy Kruglyak

    2015-06-01

    Full Text Available This review is devoted to the basic problem in quantum theory of quasi-one-dimensional electron systems like polyenes (Part 1 and cumulenes (Part 2 – physical origin of the forbidden zone in these and analogous 1D electron systems due to two possible effects – Peierls instability (bond alternation and Mott instability (electron correlation. Both possible contradiction and coexistence of the Mott and Peierls instabilities are summerized on the basis of the Kiev quantum chemistry team research projects.

  13. Interfacial chemical and electronic structure of cobalt deposition on 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene (C8-BTBT)

    Science.gov (United States)

    Zhu, Menglong; Lyu, Lu; Niu, Dongmei; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

    2017-04-01

    Interfacial chemical and electronic structure of Co deposition on 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene(C8-BTBT) was investigated by ultraviolet photoemission spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS). Chemical reaction of cobalt with C8-BTBT at the interface is confirmed by a new component of S 2s peak which is electron-rich compared to the original one of C8-BTBT molecules. Intensity evolution of the core level in XPS indicates that the adsorption of Co atoms is mainly at the surface without deeper diffusion into C8-BTBT layer. Initial deposition of Co atoms downward shifts the core levels of C8-BTBT by electron transfer from isolated Co atoms or clusters to the C8-BTBT. Further deposition of Co upward shifts the core levels of C8-BTBT because of the neutralization of the thicker metal Co film. Our investigation suggests an inert buffer layer inserted to protect organic layer from reaction or decomposition and to lower the carrier barriers for both the electron and hole to improve the performance of Co/C8-BTBT-based OFETs.

  14. Large-Area Chemical Vapor Deposited MoS2 with Transparent Conducting Oxide Contacts toward Fully Transparent 2D Electronics

    KAUST Repository

    Dai, Zhenyu

    2017-09-08

    2D semiconductors are poised to revolutionize the future of electronics and photonics, much like transparent oxide conductors and semiconductors have revolutionized the display industry. Herein, these two types of materials are combined to realize fully transparent 2D electronic devices and circuits. Specifically, a large-area chemical vapor deposition process is developed to grow monolayer MoS2 continuous films, which are, for the first time, combined with transparent conducting oxide (TCO) contacts. Transparent conducting aluminum doped zinc oxide contacts are deposited by atomic layer deposition, with composition tuning to achieve optimal conductivity and band-offsets with MoS2. The optimized process gives fully transparent TCO/MoS2 2D electronics with average visible-range transmittance of 85%. The transistors show high mobility (4.2 cm2 V−1 s−1), fast switching speed (0.114 V dec−1), very low threshold voltage (0.69 V), and large switching ratio (4 × 108). To our knowledge, these are the lowest threshold voltage and subthreshold swing values reported for monolayer chemical vapor deposition MoS2 transistors. The transparent inverters show fast switching properties with a gain of 155 at a supply voltage of 10 V. The results demonstrate that transparent conducting oxides can be used as contact materials for 2D semiconductors, which opens new possibilities in 2D electronic and photonic applications.

  15. The effects of nonmetal dopants on the electronic, optical and chemical performances of monolayer g–C{sub 3}N{sub 4} by first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Lu, S. [Center for Coordination Bond Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Li, C., E-mail: canli1983@gmail.com [Center for Coordination Bond Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Li, H.H.; Zhao, Y.F.; Gong, Y.Y.; Niu, L.Y.; Liu, X.J. [Center for Coordination Bond Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Wang, T. [College of Electrical Engineering, Zhejiang University, Hangzhou 310027 (China)

    2017-01-15

    Highlights: • The electronic structures have been altered by the newly formed C−NM bonds and the relaxed chemical bonds around them. • The optical absorption edge (and intensity) in visible-light range red-shifts 10–75 nm (and increases about 14%–71%) except O– and S– doped specimens. • The separation of the HOMO and LUMO of H–, B–, O–, S–, F– and As– doped specimens can effectively enhance the photocatalytic efficiency.The electronic structures have been altered by the newly formed C−NM bonds and the relaxed chemical bonds around them. • The optical absorption edge (and intensity) in visible-light range red-shifts 10–75 nm (and increases about 14%–71%) except O– and S– doped specimens. • The separation of the HOMO and LUMO of H–, B–, O–, S–, F– and As– doped specimens can effectively enhance the photocatalytic efficiency. - Abstract: Doping is an effective means to alter the electronic behavior of materials by forming new chemical bond and relaxing the surrounding chemical bonds. With the aid of first-principle studies, the effects of a series of nonmetal (NM) dopants on the geometric, thermodynamic, electronic and optical performances of monolayer g–C{sub 3}N{sub 4} have been investigated. Results shown that, all considered NM atoms except Br and I atoms can be introduced into the monolayer g–C{sub 3}N{sub 4} on account of the thermal stability, the supercell parameter and film thickness have been altered by the newly formed C−NM bonds and the relaxed chemical bonds around them, which have affected their electronic structure. The band gap values were altered less than ±0.14 eV. The optical absorption edge (and intensity) in visible light of all doped specimens red-shift 10–75 nm (and increase about 14%–71%) except for O– and S–doped specimens, and thus the NM dopants can enhance the visible-light response capability. Moreover, the highest occupied molecular orbital and lowest unoccupied

  16. The effects of nonmetal dopants on the electronic, optical and chemical performances of monolayer g–C_3N_4 by first-principles study

    International Nuclear Information System (INIS)

    Lu, S.; Li, C.; Li, H.H.; Zhao, Y.F.; Gong, Y.Y.; Niu, L.Y.; Liu, X.J.; Wang, T.

    2017-01-01

    Highlights: • The electronic structures have been altered by the newly formed C−NM bonds and the relaxed chemical bonds around them. • The optical absorption edge (and intensity) in visible-light range red-shifts 10–75 nm (and increases about 14%–71%) except O– and S– doped specimens. • The separation of the HOMO and LUMO of H–, B–, O–, S–, F– and As– doped specimens can effectively enhance the photocatalytic efficiency.The electronic structures have been altered by the newly formed C−NM bonds and the relaxed chemical bonds around them. • The optical absorption edge (and intensity) in visible-light range red-shifts 10–75 nm (and increases about 14%–71%) except O– and S– doped specimens. • The separation of the HOMO and LUMO of H–, B–, O–, S–, F– and As– doped specimens can effectively enhance the photocatalytic efficiency. - Abstract: Doping is an effective means to alter the electronic behavior of materials by forming new chemical bond and relaxing the surrounding chemical bonds. With the aid of first-principle studies, the effects of a series of nonmetal (NM) dopants on the geometric, thermodynamic, electronic and optical performances of monolayer g–C_3N_4 have been investigated. Results shown that, all considered NM atoms except Br and I atoms can be introduced into the monolayer g–C_3N_4 on account of the thermal stability, the supercell parameter and film thickness have been altered by the newly formed C−NM bonds and the relaxed chemical bonds around them, which have affected their electronic structure. The band gap values were altered less than ±0.14 eV. The optical absorption edge (and intensity) in visible light of all doped specimens red-shift 10–75 nm (and increase about 14%–71%) except for O– and S–doped specimens, and thus the NM dopants can enhance the visible-light response capability. Moreover, the highest occupied molecular orbital and lowest unoccupied molecular orbital of H

  17. Characterization of Burnt Clays by X-ray Diffraction Analysis, Chemical Analysis and Environmental Scanning Electron Microscopy

    Czech Academy of Sciences Publication Activity Database

    Navrátilová, Eva; Neděla, Vilém

    2016-01-01

    Roč. 22, S3 (2016), s. 1862-1863 ISSN 1431-9276 Institutional support: RVO:68081731 Keywords : burnt clays * pozzolanic activity * amorphous phase * environmental scanning electron microscope Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.891, year: 2016

  18. Evaluation of Beef by Electronic Tongue System TS-5000Z: Flavor Assessment, Recognition and Chemical Compositions According to Its Correlation with Flavor.

    Directory of Open Access Journals (Sweden)

    Xinzhuang Zhang

    Full Text Available The aim of this study was to assess the ability of electronic tongue system TS-5000Z to evaluate meat quality based on flavor assessment, recognition and correlation with the meat chemical composition. Meat was sampled from eighteen beef cattle including 6 Wagyu breed cattle, 6 Angus breed cattle and 6 Simmental breed cattle. Chemical composition including dry matter, crude protein, fat, ash, cholesterol and taurine and flavor of the meat were measured. The results showed that different breed cattle had different chemical compositions and flavor, which contains sourness, umami, saltiness, bitterness, astringency, aftertaste from astringency, aftertaste from bitterness and aftertaste from umami, respectively. A principal component analysis (PCA showed an easily visible separation between different breeds of cattle and indicated that TS-5000Z made a rapid identification of different breeds of cattle. In addition, TS-5000Z seemed to be used to predict the chemical composition according to its correlation with the flavor. In conclusion, TS-5000Z would be used as a rapid analytical tool to evaluate the beef quality both qualitatively and quantitatively, based on flavor assessment, recognition and chemical composition according to its correlation with flavor.

  19. Portable spectroscopic scanning electron microscope on ISS: in situ nanostructural/chemical analysis for critical vehicle systems, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — We will construct a novel field-portable miniature analytical electron microscope (EM+EDS) called Mochii "S" for in situ sensing in harsh/remote environments such as...

  20. Chemical properties of the predicted 32-electron systems PuSn{sub 12} and PuPb{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Dognon, J.P. [CEA Saclay, UMR 3299 CEA/CNRS SIS2M, laboratoire de chimie de coordination des elements f, 91 - Gif-sur-Yvette (France); Clavaguera, C. [Laboratoire des mecanismes reactionnels, departement de chimie, Ecole polytechnique, CNRS, 91 - Palaiseau (France); Pyykko, P. [Department of Chemistry, University of Helsinki (Finland)

    2010-06-15

    The electronic structures, as well as spectroscopic and thermodynamic properties of the title PuM{sub 12} clusters, are considered at the density functional theory level. In both cases, a Pu{sup 2+} ion is encapsulated in an icosahedral, stanna- or plumbaspherene M{sub 12}{sup 2-} cage. As suggested before for M=Pb, both systems are reported to follow a 32-electron principle for the central atom. (authors)

  1. Optimisation of electronic interface properties of a-Si:H/c-Si hetero-junction solar cells by wet-chemical surface pre-treatment

    Energy Technology Data Exchange (ETDEWEB)

    Angermann, H. [Hahn-Meitner-Institut, Abt. Siliziumphotovoltaik, Kekulestrasse 5, D-12489 Berlin (Germany)], E-mail: angermann@hmi.de; Korte, L.; Rappich, J.; Conrad, E.; Sieber, I.; Schmidt, M. [Hahn-Meitner-Institut, Abt. Siliziumphotovoltaik, Kekulestrasse 5, D-12489 Berlin (Germany); Huebener, K.; Hauschild, J. [Freie Universitaet Berlin, FB Physik, Arnimallee 14, 14195 Berlin (Germany)

    2008-08-30

    The relation between structural imperfections at structured silicon surfaces, energetic distribution of interface state densities, recombination loss at a-Si:H/c-Si interfaces and solar cell characteristics have been intensively investigated using non-destructive, surface sensitive techniques, surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and electron microscopy (SEM). Sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of Si(111) pyramids. Special wet-chemical smoothing and oxide removal procedures for structured substrates were developed, in order to reduce the preparation-induced surface micro-roughness and density of electronically active defects. H-termination and passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological process. We achieved significantly lower micro-roughness, densities of surface states D{sub it}(E) and recombination loss at a-Si:H/c-Si interfaces on wafers with randomly distributed pyramids, compared to conventional pre-treatments. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H/c-Si/BSF/Al), the c-Si surface becomes part of the a-Si:H/c-Si interface, whose recombination activity determines cell performance. With textured substrates, the smoothening procedure results in a significant increase of short circuit current, fill factor and efficiency.

  2. Optimisation of electronic interface properties of a-Si:H/c-Si hetero-junction solar cells by wet-chemical surface pre-treatment

    International Nuclear Information System (INIS)

    Angermann, H.; Korte, L.; Rappich, J.; Conrad, E.; Sieber, I.; Schmidt, M.; Huebener, K.; Hauschild, J.

    2008-01-01

    The relation between structural imperfections at structured silicon surfaces, energetic distribution of interface state densities, recombination loss at a-Si:H/c-Si interfaces and solar cell characteristics have been intensively investigated using non-destructive, surface sensitive techniques, surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and electron microscopy (SEM). Sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of Si(111) pyramids. Special wet-chemical smoothing and oxide removal procedures for structured substrates were developed, in order to reduce the preparation-induced surface micro-roughness and density of electronically active defects. H-termination and passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological process. We achieved significantly lower micro-roughness, densities of surface states D it (E) and recombination loss at a-Si:H/c-Si interfaces on wafers with randomly distributed pyramids, compared to conventional pre-treatments. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H/c-Si/BSF/Al), the c-Si surface becomes part of the a-Si:H/c-Si interface, whose recombination activity determines cell performance. With textured substrates, the smoothening procedure results in a significant increase of short circuit current, fill factor and efficiency

  3. Mass Spectrometric Study of Some Fluoroquinolone Drugs Using Electron Ionization and Chemical Ionization Techniques in Combination With Semi-Empirical Calculations

    International Nuclear Information System (INIS)

    Abd EL Kareem, M.S.M.

    2013-01-01

    A mass spectrometer of the type QMS (SSQ710) is used to record the electron ionization mass spectra of some 6-fluoroquinolones molecules, namely: Norfloxacin, Pefloxacin, Ciprofloxacin and Levofloxacin.While the chemical ionization mass spectra of these compounds are recorded using Thermo Finnigan TRACE DSQ GC/MS system.In EI mass spectra, the relative intensities for the molecular ions [M] +. of the studied compounds and the prominent fragment ions are reported and discussed. Furthermore, fragmentation patterns for the four compounds have been suggested and discussed and the most important fragmentation processes such as [M-CO 2 ] +. , [M-C 2 H 4 N] + and [M-CO 2 -C 2 H 4 N] + are investigated.On the other hand, the chemical ionization (CI) mass spectra of the compounds have been recorded using methane as the reagent gas. These spectra are discussed in terms of the structure of the compounds, with particular reference to their conventional electron ionization mass spectra. The protonated molecules [M + H] + are more relatively intense than [M] +. ions in the recorded EI mass spectra indicating higher stability in the case of [M + H] + .Also, fragmentation patterns for the four compounds have been suggested and discussed (using chemical ionization technique) and the most important fragmentation processes such as [MH-CO 2 ] +. , [MH-C 2 H 4 N] + and [MH-H 2 O] + are investigated.

  4. Comprehensive study of out-of-plane transport properties in BaFe2As2 : Three-dimensional electronic state and effect of chemical substitution

    Science.gov (United States)

    Nakajima, M.; Nagafuchi, M.; Tajima, S.

    2018-03-01

    We investigated the out-of-plane transport properties of parent and chemically substituted BaFe2As2 for various types of substitution. Based on the studies of the Hall coefficient and chemical-substitution effect, we have clarified the origin for the unusual temperature dependence of out-of-plane resistivity ρc(T ) in the high-temperature paramagnetic-tetragonal phase. Electron (hole) carriers have an incoherent (coherent) character, which is responsible for nonmetallic (metallic) ρc(T ) . Although the electron and hole contributions are almost comparable, a slightly larger contribution comes from electrons at high temperatures but from holes at low temperatures, resulting in a maximum in ρc(T ) . In the low-temperature antiferromagnetic-orthorhombic phase, the major effect of substitution is to increase the residual-resistivity component, as in the case for the in-plane transport. In particular, Co atoms substituted for Fe give rise to strong scattering with large ac anisotropy. We found that K substitution induces a nonmetallic behavior in ρc(T ) at low temperatures, which is likely due to a weakly localized nature along the c -axis direction.

  5. Geometrical and electronic structure of LaI3 molecule as determined by gas electron diffraction and quantum-chemical calculations

    International Nuclear Information System (INIS)

    Giricheva, N.I.; Shlykov, S.A.; Girichev, G.V.; Galanin, I.E.

    2006-01-01

    The saturated vapor over LaI 3 has been studied using the electron diffraction method with mass-spectral monitoring. It was determined that at a temperature 1142(10) K, along with monomer molecules, dimers are present in the vapor in the quantity of 0.7 mol.%. Effective configuration parameters of LaI 3 molecule were obtained: r g (La-I)=2.961(6) A, g (I-La-I)=116.5(9) deg, l(La-I)=0.106(1) A and l(I...I)=0.412(7) A. A small deviation of the valence angle g (I-La-I) from 120 deg can be totally caused by a contraction effect of the distance r g (I...I) of LaI 3 molecule with planar equilibrium configuration. The electronic structure of LaI 3 molecule was examined by the B3LYP/SDD method. In terms of the NBO-analysis, the participation of lanthanum 4f-AO in bonding orbitals La-I is noted. It is shown that the NBO-analysis describes the bond La-I in LaI 3 molecule as predominantly ionic one with a noticeable covalence component. The energy of the heterolytic bond breakage E(La-I) het =1216 kJ/mole was calculated [ru

  6. Ab Initio Thermodynamic Modeling of Electrified Metal–Oxide Interfaces: Consistent Treatment of Electronic and Ionic Chemical Potentials

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeffrey Philip

    2014-01-01

    . In this paper we present a scheme to determine the metal–oxide interface structure at a given set of these environmental parameters based on quantum chemical calculations. As an illustration we determine the structure of a Ni-YSZ anode as a function of electrode potential at 0 and 1000 K. We further describe...

  7. Influence of physical and chemical parameters on the irradiation of aqueous solutions of phenol by electron beam

    International Nuclear Information System (INIS)

    Pellizzari, Fabien

    2005-01-01

    The aim of this work was the study of the influence of different parameters by electron beam irradiation on the decomposition of phenol in aqueous solution. A simulation based on a simplified mechanism emphasized the importance of the oxygenation of the solutions in the removal of phenol by ionisation. A model of the reactor used was proposed from the study of the influence of the beam energy on the decomposition of phenol. Penetration depths of the electrons were determined. Phenol degradation was found to increase with the dose rate. The fraction of the dose into several passages under the electron beam improved the abatement of the phenol. The reoxygenation of the solutions between each passage and the kinetic expressions of irradiation could explain this effect. As expected, the first by-products identified were originated from the reaction of phenol with hydroxyl radicals. [fr

  8. Chemical Reactions Triggered Using Electrons Photodetached from "Clean" Distributions of Anions Deposited in Cryogenic Matrices via Counterion Codeposition.

    Science.gov (United States)

    Ludwig, Ryan M; Moore, David T

    2014-09-04

    Application of matrix isolation spectroscopy to ionic species is typically complicated by the presence of neutral contaminants during matrix deposition. Herein we demonstrate that simultaneous deposition of balanced currents of counterions with mass-selected ions of interest generates "clean" distributions of matrix-isolated metal carbonyl anions, where the only bands appearing in the CO-stretching region of the vibrational spectrum arise from ions. (Neutrals are initially absent.) Photodetachment by mild irradiation with visible light leads to complete conversion of the anions into their corresponding neutral species. The photodetached electrons, in turn, initiate covalent chemistry, inducing C-C bond formation following electron-capture by CO van der Waals dimers to produce trans-OCCO(-). The initial clean distribution of ions enables clear connections to be drawn between the spectral changes occurring at each experimental step, thus demonstrating the potential of the counterion codeposition technique to facilitate detailed studies of chemistry involving ions and electron transfer in cryogenic matrices.

  9. Electronic passivation of n- and p-type GaAs using chemical vapor deposited GaS

    Science.gov (United States)

    Tabib-Azar, Massood; Kang, Soon; Macinnes, Andrew N.; Power, Michael B.; Barron, Andrew R.; Jenkins, Phillip P.; Hepp, Aloysius F.

    1993-01-01

    We report on the electronic passivation of n- and p-type GaAs using CVD cubic GaS. Au/GaS/GaAs-fabricated metal-insulator-semiconductor (MIS) structures exhibit classical high-frequency capacitor vs voltage (C-V) behavior with well-defined accumulation and inversion regions. Using high- and low-frequency C-V, the interface trap densities of about 10 exp 11/eV per sq cm on both n- and p-type GaAs are determined. The electronic condition of GaS/GaAs interface did not show any deterioration after a six week time period.

  10. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. V. Comparison and Properties of Electrochemical and Chemical Rate Constants

    Science.gov (United States)

    Marcus, R. A.

    1962-01-01

    Using a theory of electron transfers which takes cognizance of reorganization of the medium outside the inner coordination shell and of changes of bond lengths inside it, relations between electrochemical and related chemical rate constants are deduced and compared with the experimental data. A correlation is found, without the use of arbitrary parameters. Effects of weak complexes with added electrolytes are included under specified conditions. The deductions offer a way of coordinating a variety of data in the two fields, internally as well as with each those in another. For example, the rate of oxidation or reduction of a series of related reactants by one reagent is correlated with that of another and with that of the corresponding electrochemical oxidation-reduction reaction, under certain specified conditions. These correlations may also provide a test for distinguishing an electron from an atom transfer mechanism. (auth)

  11. Waste water treatment by ionizing radiations. Removal of biological and chemical risks by water and sludge treatment with electron beams. Orientation 10 July 2002

    International Nuclear Information System (INIS)

    2002-01-01

    This report aims at analysing the reliability of the application of electron ionizing radiation in the treatment of waste waters and effluents, and at identifying possible fields of application and associated technological and economic implications. After some recalls on physics, electrochemistry, radiolysis, and water pollution, the report proposes an overview of the technique of irradiation of waters, with its scientific background (water radiolysis, chemical and biological effects), its process (recovery cycle and possible interventions, processed pollutants), the case of irradiation by electrons (power, rate, flexibility), an overview of benefits and drawbacks, and a brief history of this practice and an overview of current researches. After a recall of regulatory and political requirements, the report discusses possible fields of application: waste water treatment plants, domestic, agricultural and urban sewage wasters, hospital and medical wastes, liquid food industry products, industrial waters. The choice of accelerator parameters and components is then discussed

  12. Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P)

    International Nuclear Information System (INIS)

    Schneider, Jochen M.; Music, Denis; Sun Zhimei

    2005-01-01

    We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta 2 AC and Zr 2 AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta 2 AlC. The bulk moduli of both Ta 2 AC and Zr 2 AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

  13. Study and structural and chemical characterization of human dental smalt by electron microscopy; Estudio y caracterizacion estructural y quimico del esmalte dental humano por microscopia electronica

    Energy Technology Data Exchange (ETDEWEB)

    Belio R, I A; Reyes G, J [Instituto de Fisica, UNAM, A.P. 20-364, 01000 Mexico D.F. (Mexico)

    1998-07-01

    The study of human dental smalt has been subject to investigation for this methods with electron microscopy, electron diffraction, X-ray diffraction and image simulation programs have been used with the purpose to determine its chemical and structural characteristics of the organic and inorganic materials. This work has been held mainly for the characterization of hydroxyapatite (Ca){sub 10} (PO{sub 4}){sub 6} (OH{sub 4}){sub 2}, inorganic material which conforms the dental smalt in 97%, so observing its structural unity which is composed by the prisms and these by crystals and atoms. It was subsequently initiated the study of the organic material, with is precursor of itself. (Author)

  14. Evaluation of chemical and/or mechanical treatments of the smear layer as revealed by scanning electron microscopy - a blind comparative study

    Directory of Open Access Journals (Sweden)

    LUZ Maria Aparecida Alves de Cerqueira

    2000-01-01

    Full Text Available A blind comparative study of chemical and/or mechanical treatments of the smear layer, according to scanning electron microscopy images, was carried out. The effect of the treatments was analyzed on the smear layer of mesio-occlusodistal cavity walls prepared in vitro in human third molars. The agents used were air/water spray, 37% phosphoric acid, 5% tannic acid, biologic detergent, 0.5% sodium hypochlorite, and enamel hatchet alone or in association with the previous agents. Electron micrographs were evaluated by three professionals according to the degree of visualization of underlying dentin or enamel. Phosphoric acid received the highest scores due to the complete removal of the smear layer. However, statistical analyses revealed diverse performances of non or slightly demineralizing agents, according to the cavity walls in dentin, while there was equivalent effect on the enamel of gingival walls.

  15. X-ray spectral and quantum-chemical investigation of electronic structure of 6,9-bis-(ammonia)-nido-decarborane(12)

    International Nuclear Information System (INIS)

    Yumatov, V.D.; Il'inchik, E.A.; Murakhtanov, V.V.; Dunaev, S.T.; Volkov, V.V.

    1993-01-01

    Electron structure of 6.9-bis-(ammonia)-nide-decarborane(12), that is, B 10 H 12 (NH 3 ) 2 , is studied by means of ultrasoft X-ray spectroscopy using nitrogen and boron atoms. Calculations of MNDO and ab initio are conducted. Electron structure of ammonia and of /B 10 H 12 / cluster is studied and its variation at complex formation is investigated, as well. On the basis of calculations one shows, that some vacant orbitals belonging to borane cluster participate into chemical bond of donor-acceptor type among the fragments. Presence of π-component of bond between NH 3 and /B 10 H 12 / and occurrence of four-central bound in borane cluster are detected

  16. Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations

    International Nuclear Information System (INIS)

    Blaha, P.

    1983-10-01

    It was the aim of this paper to describe the chemical bonding of TiC, TiN and TiO by means of energy bands and electron densities. Using the respective potentials we have calculated the bandstructure of a finer k-grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS wer partitioned into local partial contributions and the metal d DOS were further decomposed into tsub(2g) and esub(g) symmetry components in order to additionally characterize bonding. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localisation; around the metal site the deviation from spherical symmetry changes from esub(g) to tsub(2g). Electron density plots of characteristic band states allow to describe different types of bonding occurring in these systems. For TiC and TiN recent measurements of the electron densities exist for samples of TiCsub(0.94) and TiNsub(0.99), where defects cause static displacements of the Ti atoms. If this effect can be compensated by an atomic model one hopefully can extrapolate to stoichiometric composition. This procedure allows a comparison with structure factors derived from theoretical electron densities. The agreement for TiN is very good. For TiC the extrapolated data agree in terms of the deviations from spherical symmetry near the Ti site with the LAPW data, but the densities around both atoms are more localized than in theory. An explanation could be: a) the defects affect the electronic structure in TiCsub(0.94) with respect to TiCsub(1.0): b) the applied atomic model does not properly extrapolate to stoichiometry, because parameters of this model correlate or become unphysical. (Author)

  17. Effect of Alkali-Acid-Heat Chemical Surface Treatment on Electron Beam Melted Porous Titanium and Its Apatite Forming Ability

    NARCIS (Netherlands)

    Bsat, S.; Yavari, S.; Munsch, M.; Valstar, E.R.; Zadpoor, A.A.

    2015-01-01

    Advanced additive manufacturing techniques such as electron beam melting (EBM), can produce highly porous structures that resemble the mechanical properties and structure of native bone. However, for orthopaedic applications, such as joint prostheses or bone substitution, the surface must also be

  18. Evaluation of umami taste in mushroom extracts by chemical analysis, sensory evaluation, and an electronic tongue system.

    Science.gov (United States)

    Phat, Chanvorleak; Moon, BoKyung; Lee, Chan

    2016-02-01

    Seventeen edible mushrooms commercially available in Korea were analysed for their umami taste compounds (5'-nucleotides: AMP, GMP, IMP, UMP, XMP; free amino acids: aspartic, glutamic acid) and subjected to human sensory evaluation and electronic tongue measurements. Amanita virgineoides featured the highest total 5'-nucleotide content (36.9 ± 1.50 mg/g), while monosodium glutamate-like components (42.4 ± 6.90 mg/g) were highest in Agaricus bisporus. The equivalent umami concentration (EUC) ranged from 1.51 ± 0.42 to 3890 ± 833 mg MSG/g dry weight; most mushrooms exhibited a high umami taste. Pleurotus ostreatus scored the highest in the human sensory evaluation, while Flammulina velutipes obtained the maximum score in the electronic tongue measurement. The EUC and the sensory score from the electronic tongue test were highly correlated, and also showed significant correlation with the human sensory evaluation score. These results suggest that the electronic tongue is suitable to determine the characteristic umami taste of mushrooms. Copyright © 2015 Elsevier Ltd. All rights reserved.

  19. Effects of electron beam irradiation on chemical composition, antinutritional factors, ruminal degradation and in vitro protein digestibility of canola meal

    Science.gov (United States)

    Taghinejad-Roudbaneh, M.; Ebrahimi, S. R.; Azizi, S.; Shawrang, P.

    2010-12-01

    The aim of the present study was to determine the impact of electron beam (EB) irradiation at doses of 15, 30 and 45 kGy on the nutritional value of canola meal. The phytic acid and total glucosinolate content of EB-irradiated canola meal decreased as irradiation doses increased ( Pruminal degradation and reducing antinutritional factors of irradiated canola meal.

  20. Nanoscale magnetism and novel electronic properties of a bilayer bismuth(111) film with vacancies and chemical doping.

    Science.gov (United States)

    Sahoo, M P K; Zhang, Yajun; Wang, Jie

    2016-07-27

    Magnetically doped topological insulators (TIs) exhibit several exotic phenomena including the magnetoelectric effect and quantum anomalous Hall effect. However, from an experimental perspective, incorporation of spin moment into 3D TIs is still challenging. Thus, instead of 3D TIs, the 2D form of TIs may open up new opportunities to induce magnetism. Based on first principles calculations, we demonstrate a novel strategy to realize robust magnetism and exotic electronic properties in a 2D TI [bilayer Bi(111) film: abbreviated as Bi(111)]. We examine the magnetic and electronic properties of Bi(111) with defects such as bismuth monovacancies (MVs) and divacancies (DVs), and these defects decorated with 3d transition metals (TMs). It has been observed that the MV in Bi(111) can induce novel half metallicity with a net magnetic moment of 1 μB. The origin of half metallicity and magnetism in MV/Bi(111) is further explained by the passivation of the σ-dangling bonds near the defect site. Furthermore, in spite of the nonmagnetic nature of DVs, the TMs (V, Cr, Mn, and Fe) trapped at the 5/8/5 defect structure of DVs can not only yield a much higher spin moment than those trapped at the MVs but also display intriguing electronic properties such as metallic, semiconducting and spin gapless semiconducting properties. The predicted magnetic and electronic properties of TM/DV/Bi(111) systems are explained through density of states, spin density distribution and Bader charge analysis.

  1. Morphological and Chemical Analysis of Impurities in Ice Using the Environmental Scanning Electron Microscopy and Fluorescence Spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Neděla, Vilém; Runštuk, Jiří; Krausko, J.; Klán, P.; Heger, D.

    2015-01-01

    Roč. 21, S3 (2015), s. 1699-1700 ISSN 1431-9276 R&D Projects: GA ČR(CZ) GA14-22777S Institutional support: RVO:68081731 Keywords : Ice * ESEM * impurities * morphology Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015

  2. Implementation of Electronic Transmission of Chemical Occurrence Data (CFP/EFSA/DATEX/2009/01) in Denmark

    DEFF Research Database (Denmark)

    Andersen, Jens Hinge

    EFSA has prepared a standard data model for the transmission of chemical occurrence data and pesticide residues. This model is referred to as the “Standard Model” (SM) or the “Standard Sample Description” (SSD). The aim of the present project was to collect and transform data from the Danish...... national data repositories for chemical contaminants and pesticides and in coding these according to the SM and to facilitate the continued use of the SM in answering future EFSA data calls in these areas. Restructuring was performed using existing equipment and programming tools. SAS procedures and Excel...... mapping tables were developed to handle the data transformation. The main challenges were mapping existing data to the SM, synthesising necessary information missing in the national repository, and dealing with the complexity of pesticide substance reporting....

  3. PRODUCTION OF CATHODES AND HIGH PURITY TARGETS OF CHEMICALLY ACTIVE METALS BY MEANS OF ELECTRONIC-RAY MELTING

    Directory of Open Access Journals (Sweden)

    A. V. Alifanov

    2007-01-01

    Full Text Available The technical process of production and restoration of worn cathodes and targets of chemically active metals (Ti, Zr, V and others with the help of cathode ray in vacuum is developed. Regenerating of worn cathodes, targets is carried out by means of insertion in chill of worn base and successive cathode ray deposition on certain places of required quantity of metal (from 2 till 50mm.

  4. American Society of Echocardiography

    Science.gov (United States)

    American Society of Echocardiography Join Ase Renew Member Portal Log In Membership Member Portal Log In Join ASE Renew Benefits Rates FASE – Fellow of the American Society of Echocardiography Member Referral Program FAQs Initiatives Advocacy Awards, Grants, ...

  5. Reclaiming Society Publishing

    Directory of Open Access Journals (Sweden)

    Philip E. Steinberg

    2015-07-01

    Full Text Available Learned societies have become aligned with commercial publishers, who have increasingly taken over the latter’s function as independent providers of scholarly information. Using the example of geographical societies, the advantages and disadvantages of this trend are examined. It is argued that in an era of digital publication, learned societies can offer leadership with a new model of open access that can guarantee high quality scholarly material whose publication costs are supported by society membership dues.

  6. Investigation of the surface chemical and electronic states of pyridine-capped CdSe nanocrystal films after plasma treatments using H2, O2, and Ar gases

    International Nuclear Information System (INIS)

    Wang, Seok-Joo; Kim, Hyuncheol; Park, Hyung-Ho; Lee, Young-Su; Jeon, Hyeongtag; Chang, Ho Jung

    2010-01-01

    Surface chemical bonding and the electronic states of pyridine-capped CdSe nanocrystal films were evaluated using x-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy before and after plasma treatments using H 2 , O 2 , and Ar gases from the viewpoint of studying the effects of surface capping organic molecules and surface oxidation. Surface capping organic molecules could be removed during the plasma treatment due to the chemical reactivity, ion energy transfer, and vacuum UV (VUV) of the plasma gases. With O 2 plasma treatment, surface capping organic molecules were effectively removed but substantial oxidation of CdSe occurred during the plasma treatment. The valence band maximum energy (E VBM ) of CdSe nanocrystal films mainly depends on the apparent size of pyridine-capped CdSe nanocrystals, which controls the interparticle distance, and also on the oxidation of CdSe nanocrystals. Cd-rich surface in O 2 and H 2 plasma treatments partially would compensate for the decrease in E VBM . After Ar plasma treatment, the smallest value of E VBM resulted from high VUV photon flux, short wavelength, and ion energy transfer. The surface bonding states of CdSe had a strong influence on the electronic structure with the efficient strip of capping molecules as well as different surface oxidations and surface capping molecule contents.

  7. Effect of gamma and electron beam irradiation on the physico-chemical and nutritional properties of mushrooms: a review

    OpenAIRE

    Fernandes, Ângela; Antonio, Amilcar L.; Oliveira, M.B.P.P.; Martins, Anabela; Ferreira, Isabel C.F.R.

    2012-01-01

    The short shelf-life of mushrooms is an obstacle to the distribution and marketing of the fresh product. Thus, prolonging postharvest storage, while preserving their quality, would benefit the mushroom industry as well as consumers. There has been extensive research on finding the most appropriate technology for mushrooms preservation. Gamma, electron-beam and UV irradiation have been shown to be potential tools in extending the postharvest shelf-life of fresh mushrooms. Studies eval...

  8. On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase

    Czech Academy of Sciences Publication Activity Database

    Shleev, S.; Andoralov, V.; Falk, M.; Reimann, C. T.; Ruzgas, T.; Srnec, Martin; Ryde, U.; Rulíšek, Lubomír

    2012-01-01

    Roč. 24, č. 7 (2012), s. 1524-1540 ISSN 1040-0397 Grant - others:7th Framework Program(XE) NMP4-SL-2009-229255 Institutional research plan: CEZ:AV0Z40550506 Keywords : bilirubin oxidase * intramolecular electron transfer * rate-limiting catalytic step * reorganization energy * QM/MM calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.817, year: 2012

  9. Bone-and-muscle-equivalent solid chemical dose meters for photon and electron doses above one kilorad

    International Nuclear Information System (INIS)

    McLaughlin, W.L.; Rosenstein, M.; Levine, H.

    1975-01-01

    Conventional solid dose meters, such as plastic films, powders, emulsions, glasses, ceramics and gels, have a response to ionizing photons and electrons that varies markedly over a broad spectrum when compared with the absorption characteristics of biological tissues. New radiochromic dyed plastic dose meters have been developed with X- and gamma ray and electron energy absorption cross-sections (calculated) and radiation energy responses (experimental) corresponding approximately to those for human muscle and bone, for a spectrum from a few keV to at least 10 MeV. Three-dimensional solid dose meters useful over the absorbed dose range of 10 3 to 10 6 rad are formed by thermosetting a selected combination of monomers containing the radiochromic dye in solution. Thin-film dose meters for the dose range 10 5 to 10 7 rad are formed by casting on optically flat surfaces strippable layers of special combinations of polymers and dyes in solution. The response of these systems to X- and gamma rays and electrons has been studied over various radiation spectra, dose-rates and temperatures during irradiation. (author)

  10. Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

    KAUST Repository

    Goker, Ali

    2011-06-01

    A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

  11. Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

    KAUST Repository

    Goker, Ali; Zhu, Zhiyong; Manchon, Aurelien; Schwingenschlö gl, Udo

    2011-01-01

    A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

  12. Chemical composition, effective atomic number and electron density study of trommel sieve waste (TSW), Portland cement, lime, pointing and their admixtures with TSW in different proportions

    International Nuclear Information System (INIS)

    Kurudirek, Murat; Aygun, Murat; Erzeneoglu, Salih Zeki

    2010-01-01

    The trommel sieve waste (TSW) which forms during the boron ore production is considered to be a promising building material with its use as an admixture with Portland cement and is considered to be an alternative radiation shielding material, also. Thus, having knowledge on the chemical composition and radiation interaction properties of TSW as compared to other building materials is of importance. In the present study, chemical compositions of the materials used have been determined using a wavelength dispersive X-ray fluorescence spectrometer (WDXRFS). Also, TSW, some commonly used building materials (Portland cement, lime and pointing) and their admixtures with TSW have been investigated in terms of total mass attenuation coefficients (μ/ρ), photon interaction cross sections (σ t ), effective atomic numbers (Z eff ) and effective electron densities (N e ) by using X-rays at 22.1, 25 keV and γ-rays at 88 keV photon energies. Possible conclusions were drawn with respect to the variations in photon energy and chemical composition.

  13. The Information Society

    Directory of Open Access Journals (Sweden)

    Hiranya Nath

    2017-03-01

    Full Text Available This article briefly discusses various definitions and concepts of the so-called information society. The term information society has been proposed to refer to the post-industrial society in which information plays a pivotal role. The definitions that have been proposed over the years highlight five underlying characterisations of an information society: technological, economic, sociological, spatial, and cultural. This article discusses those characteristics. While the emergence of an information society may be just a figment of one’s imagination, the concept could be a good organising principle to describe and analyse the changes of the past 50 years and of the future in the 21st century.

  14. Chemical Bonding, Interdiffusion and Electronic Structure at InP, GaAs, and Si-Metal Interfaces.

    Science.gov (United States)

    1985-10-01

    4. H.H. Wieder, J. Vac. Sci. Technol. 15, 1498 (1978). C. 5. W.E. Spicer, 1. Lindau, P. Skeath, C.Y. Su, and P. Chye , Phys. Rev. Lett. 44, 10 420...Spicer, Solid State Electron. 28 307 (1985). 25. N. Newman, K.K. Chin , W.G. Petro, T. Kendelewicz, M.D. Williams, C.E. McCants, and W.E. Spicer, J. Vac...Technol. 19, 661 (1981). 11. Y. Shapira, L.J. Brillson and A. Heller, J. Vac. Sci. U Technol., Al, 766 (1983). 12. P.W. Chye , I. Lindau, P. Pianetta, C.M

  15. Wet-Chemical Synthesis of Enhanced-Thermopower Bi1 -xSbx Nanowire Composites for Solid-State Active Cooling of Electronics

    Science.gov (United States)

    Vandaele, K.; He, Bin; Van Der Voort, P.; De Buysser, K.; Heremans, J. P.

    2018-02-01

    This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. In 1993, Hicks and Dresselhaus [Thermoelectric figure of merit of a one-dimensional conductor, Phys. Rev. B 47, 16631 (1993)., 10.1103/PhysRevB.47.16631] suggested that Bi nanowires could result in values of the thermoelectric figure of merit z T >1 . The Dresselhaus group also calculated a ternary phase diagram for Bi1 -xSbx nanowires as a function of x and wire diameter. This manuscript reports a wet-chemical method to synthesize Bi1 -xSbx -silica nanowire composites. Resistivity, Hall electron concentration, electron mobility, Seebeck and Nernst coefficients, and thermal conductivity of composites are measured and compared to bulk polycrystalline Bi1 -xSbx samples prepared either by ingot casting or by the same wet chemistry but without nanostructuring. A clear increase of the thermopower in 20-nm Bi94Sb6 -silica is reported when compared to bulk samples, and the values are among the highest found in the literature from 300 to 380 K, even though the electron concentration is higher than in the bulk. This suggests that consistent with theory, size quantization is responsible for the thermopower increase.

  16. Demonstration of InAlN/AlGaN high electron mobility transistors with an enhanced breakdown voltage by pulsed metal organic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Xue, JunShuai, E-mail: junshuaixue@hotmail.com; Zhang, JinCheng; Hao, Yue [Key Laboratory of Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China)

    2016-01-04

    In this work, InAlN/AlGaN heterostructures employing wider bandgap AlGaN instead of conventional GaN channel were grown on sapphire substrate by pulsed metal organic chemical vapor deposition, where the nominal Al composition in InAlN barrier and AlGaN channel were chosen to be 83% and 5%, respectively, to achieve close lattice-matched condition. An electron mobility of 511 cm{sup 2}/V s along with a sheet carrier density of 1.88 × 10{sup 13 }cm{sup −2} were revealed in the prepared heterostructures, both of which were lower compared with lattice-matched InAlN/GaN due to increased intrinsic alloy disorder scattering resulting from AlGaN channel and compressively piezoelectric polarization in barrier, respectively. While the high electron mobility transistor (HEMT) processed on these structures not only exhibited a sufficiently high drain output current density of 854 mA/mm but also demonstrated a significantly enhanced breakdown voltage of 87 V, which is twice higher than that of reported InAlN/GaN HEMT with the same device dimension, potential characteristics for high-voltage operation of GaN-based electronic devices.

  17. Hangman Catalysis for Photo–and Photoelectro–Chemical Activation of Water Proton-Coupled Electron Transfer Mechanisms of Small Molecule Activation

    Energy Technology Data Exchange (ETDEWEB)

    Nocera, Daniel G. [Harvard Univ., Cambridge, MA (United States)

    2013-03-15

    The weakest link for the large-scale deployment of solar energy and for that matter, any renewable energy source, is its storage. The energy needs of future society demands are so large that storage must be in the form of fuels owing to their high energy density. Indeed, society has intuitively understood this disparity in energy density as it has developed over the last century as all large-scale energy storage in our society is in the form of fuels. But these fuels are carbon-based. The imperative for the discipline of chemistry, and more generally science, is to develop fuel storage methods that are easily scalable, carbon-neutral and sustainable. These methods demand the creation of catalysts to manage the multi-electron, multi-proton transformations of the conversion of small molecules into fuels. The splitting of water using solar light is a fuel-forming reaction that meets the imperative of large scale energy storage. As light does not directly act on water to engender its splitting into its elemental components, we have designed “hangman” catalysts to effect the energy conversion processes needed for the fuel forming reactions. The hangman construct utilizes a pendant acid/base functionality within the secondary coordination sphere that is “hung” above the redox platform onto which substrate binds. In this way, we can precisely control the delivery of a proton to the substrate, thus ensuring efficient coupling between the proton and electron. An emphasis was on the coupling of electron and proton in the hydrogen evolution reaction (HER) on Ni, Co and Fe porphyrin platforms. Electrokinetic rate laws were developed to define the proton-coupled electron transfer (PCET) mechanism. The HER of Co and Fe porphyrins was metal-centered. Surprisingly, HER this was not the case for Ni porphyrins. In this system, the PCET occurred at the porphyrin platform to give rise to a phlorin. This is one of the first examples of an HER occurring via ligand non

  18. Effects of electron beam irradiation on chemical composition, antinutritional factors, ruminal degradation and in vitro protein digestibility of canola meal

    International Nuclear Information System (INIS)

    Taghinejad-Roudbaneh, M.; Ebrahimi, S.R.; Azizi, S.; Shawrang, P.

    2010-01-01

    The aim of the present study was to determine the impact of electron beam (EB) irradiation at doses of 15, 30 and 45 kGy on the nutritional value of canola meal. The phytic acid and total glucosinolate content of EB-irradiated canola meal decreased as irradiation doses increased (P<0.01). From in situ results, irradiation of canola meal at doses of 45 kGy decreased (P<0.05) the effective degradibility of crude protein (CP) by 14%, compared with an untreated sample. In vitro CP digestibility of EB-irradiated canola meal at doses of 15 and 30 kGy was improved (P<0.05). Electrophoresis results showed that napin and cruciferin sub-units of 30 and 45 kGy EB-irradiated canola meal were more resistant to degradation, compared with an untreated sample. Electron beam irradiation was effective in protecting CP from ruminal degradation and reducing antinutritional factors of irradiated canola meal.

  19. Effects of electron beam irradiation on chemical composition, antinutritional factors, ruminal degradation and in vitro protein digestibility of canola meal

    Energy Technology Data Exchange (ETDEWEB)

    Taghinejad-Roudbaneh, M., E-mail: mtaghinejad@iaut.ac.i [Department of Animal Science, Faculty of Agriculture, Islamic Azad University, Tabriz Branch, P.O. Box 51589, Tabriz (Iran, Islamic Republic of); Ebrahimi, S.R. [Department of Animal Science, Faculty of Agriculture, Shahr-e-Qods Branch, Islamic Azad University, P.O. Box 37515-374, Shahr-e-Qods (Iran, Islamic Republic of); Azizi, S. [Department of Clinical Sciences, Faculty of Veterinary Medicine, Urmia University, P.O. Box 57155-1177, Urmia (Iran, Islamic Republic of); Shawrang, P. [Nuclear Science and Technology Research Institute, Agricultural, Medical and Industrial Research School, Atomic Energy Organization of Iran, P.O. Box 31485-498, Karaj (Iran, Islamic Republic of)

    2010-12-15

    The aim of the present study was to determine the impact of electron beam (EB) irradiation at doses of 15, 30 and 45 kGy on the nutritional value of canola meal. The phytic acid and total glucosinolate content of EB-irradiated canola meal decreased as irradiation doses increased (P<0.01). From in situ results, irradiation of canola meal at doses of 45 kGy decreased (P<0.05) the effective degradibility of crude protein (CP) by 14%, compared with an untreated sample. In vitro CP digestibility of EB-irradiated canola meal at doses of 15 and 30 kGy was improved (P<0.05). Electrophoresis results showed that napin and cruciferin sub-units of 30 and 45 kGy EB-irradiated canola meal were more resistant to degradation, compared with an untreated sample. Electron beam irradiation was effective in protecting CP from ruminal degradation and reducing antinutritional factors of irradiated canola meal.

  20. Sputter deposition of indium tin oxide onto zinc pthalocyanine: Chemical and electronic properties of the interface studied by photoelectron spectroscopy

    Science.gov (United States)

    Gassmann, Jürgen; Brötz, Joachim; Klein, Andreas

    2012-02-01

    The interface chemistry and the energy band alignment at the interface formed during sputter deposition of transparent conducting indium tin oxide (ITO) onto the organic semiconductor zinc phtalocyanine (ZnPc), which is important for inverted, transparent, and stacked organic light emitting diodes, is studied by in situ photoelectron spectroscopy (XPS and UPS). ITO was sputtered at room temperature and a low power density with a face to face arrangement of the target and substrate. With these deposition conditions, no chemical reaction and a low barrier height for charge injection at this interface are observed. The barrier height is comparable to those observed for the reverse deposition sequence, which also confirms the absence of sputter damage.

  1. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure

    International Nuclear Information System (INIS)

    Pirillo, S.; López-Corral, I.; Germán, E.; Juan, A.

    2012-01-01

    Highlights: ► Study of acrolein/Pt (1 1 1) adsorption using ab-initio and semiempirical methods. ► Geometry optimization and DOS curves were carried out using VASP code. ► Study of chemical bonding evolution using COOP and OP analysis. ► After adsorption Pt-Pt, C=O and C=C bonds are weakened. ► η 3 -cis and η 4 -trans most stable adsorption modes, η 1 -trans less favored one. - Abstract: The adsorption of acrolein on a Pt (1 1 1) surface was studied using ab-initio and semiempirical calculations. Geometry optimization and densities of states (DOS) curves were carried out using the Vienna Ab-initio Simulation Package (VASP) code. We started our study with the preferential geometries corresponding to the different acrolein/Pt (1 1 1) adsorption modes previously reported. Then, we examined the evolution of the chemical bonding in these geometries, using the crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected pairs of atoms. We analyzed the acrolein intramolecular bonds, Pt (1 1 1) superficial bonds and new molecule-surface formed bonds after adsorption. We found that Pt-Pt bonds interacting with the molecule and acrolein C=O and C=C bonds are weakened after adsorption; this last bond is significantly linked to the surface. The obtained C-Pt and O-Pt OP values suggest that the most stable adsorption modes are η 3 -cis and η 4 -trans, while the η 1 -trans is the less favored configuration. We also found that C p z orbital and Pt p z and d z 2 orbitals participate strongly in the adsorption process.

  2. Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log SW, log KOA, and log KOW with electron-correlation

    International Nuclear Information System (INIS)

    Chayawan; Vikas

    2015-01-01

    Highlights: • Aqueous solubility and partition coefficient are modelled using single-parameter. • Electron-correlation observed as a vital predictorof physico-chemical properties. • For octanol-air partition coefficient, energy and polarizability yield best models. • Dipole-moment is found to be worst single-descriptor for the properties analysed. - Abstract: Quantitative structure–property relationships (QSPRs), based only on a single-parameter, are proposed for the prediction of physico-chemical properties, namely, aqueous solubility (log S W ), octanol–water partition coefficient (log K OW ) and octanol–air partition coefficient (log K OA ) of polychloronaphthalenes (PCNs) including all the 75 chloronaphthalene congeners. The QSPR models are developed using molecular descriptors computed through quantum mechanical methods including ab-initio as well as advanced semi-empirical methods. The predictivity of the developed models is tested through state-of-the-art external validation procedures employing an external prediction set of compounds. To analyse the role of instantaneous interactions between electrons (the electron-correlation), the models are also compared with those developed using only the electron-correlation contribution of the quantum chemical descriptor. The electron-correlation contribution towards the chemical hardness and the LUMO energy are observed to be the best predictors for octanol–water partition coefficient, whereas for the octanol–air partition coefficient, the total electronic energy and electron-correlation energy are found to be reliable descriptors, in fact, even better than the polarisability. For aqueous solubility of PCNs, the absolute electronegativity is observed to be the best predictor. This work suggests that the electron-correlation contribution of a quantum-chemical descriptor can be used as a reliable indicator for physico-chemical properties, particularly the partition coefficients

  3. Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log S{sub W}, log K{sub OA}, and log K{sub OW} with electron-correlation

    Energy Technology Data Exchange (ETDEWEB)

    Chayawan; Vikas, E-mail: qlabspu@pu.ac.in

    2015-10-15

    Highlights: • Aqueous solubility and partition coefficient are modelled using single-parameter. • Electron-correlation observed as a vital predictorof physico-chemical properties. • For octanol-air partition coefficient, energy and polarizability yield best models. • Dipole-moment is found to be worst single-descriptor for the properties analysed. - Abstract: Quantitative structure–property relationships (QSPRs), based only on a single-parameter, are proposed for the prediction of physico-chemical properties, namely, aqueous solubility (log S{sub W}), octanol–water partition coefficient (log K{sub OW}) and octanol–air partition coefficient (log K{sub OA}) of polychloronaphthalenes (PCNs) including all the 75 chloronaphthalene congeners. The QSPR models are developed using molecular descriptors computed through quantum mechanical methods including ab-initio as well as advanced semi-empirical methods. The predictivity of the developed models is tested through state-of-the-art external validation procedures employing an external prediction set of compounds. To analyse the role of instantaneous interactions between electrons (the electron-correlation), the models are also compared with those developed using only the electron-correlation contribution of the quantum chemical descriptor. The electron-correlation contribution towards the chemical hardness and the LUMO energy are observed to be the best predictors for octanol–water partition coefficient, whereas for the octanol–air partition coefficient, the total electronic energy and electron-correlation energy are found to be reliable descriptors, in fact, even better than the polarisability. For aqueous solubility of PCNs, the absolute electronegativity is observed to be the best predictor. This work suggests that the electron-correlation contribution of a quantum-chemical descriptor can be used as a reliable indicator for physico-chemical properties, particularly the partition coefficients.

  4. Indian Vacuum Society: The Indian Vacuum Society

    Science.gov (United States)

    Saha, T. K.

    2008-03-01

    The Indian Vacuum Society (IVS) was established in 1970. It has over 800 members including many from Industry and R & D Institutions spread throughout India. The society has an active chapter at Kolkata. The society was formed with the main aim to promote, encourage and develop the growth of Vacuum Science, Techniques and Applications in India. In order to achieve this aim it has conducted a number of short term courses at graduate and technician levels on vacuum science and technology on topics ranging from low vacuum to ultrahigh vacuum So far it has conducted 39 such courses at different parts of the country and imparted training to more than 1200 persons in the field. Some of these courses were in-plant training courses conducted on the premises of the establishment and designed to take care of the special needs of the establishment. IVS also regularly conducts national and international seminars and symposia on vacuum science and technology with special emphasis on some theme related to applications of vacuum. A large number of delegates from all over India take part in the deliberations of such seminars and symposia and present their work. IVS also arranges technical visits to different industries and research institutes. The society also helped in the UNESCO sponsored post-graduate level courses in vacuum science, technology and applications conducted by Mumbai University. The society has also designed a certificate and diploma course for graduate level students studying vacuum science and technology and has submitted a syllabus to the academic council of the University of Mumbai for their approval, we hope that some colleges affiliated to the university will start this course from the coming academic year. IVS extended its support in standardizing many of the vacuum instruments and played a vital role in helping to set up a Regional Testing Centre along with BARC. As part of the development of vacuum education, the society arranges the participation of

  5. X-ray spectra, chemical bonding, and electron structure of ScM2Si2 (M = Fe, Co, Ni)

    International Nuclear Information System (INIS)

    Shcherba, I.D.; Kotur, B.Ya.

    1990-01-01

    In a study of the interaction of the components in the ternary systems Sc-M-Si (where M is a 3d transition metal) it was established that there are compounds of the empirical formula ScM 2 Si 2 (M = Fe, Co, Ni). They crystallize in two structural types, HfFe 2 Si 2 (the compound ScFe 2 Si 2 ) and CeGa 2 Al 2 (ScCo 2 Si 2 and ScNi 2 Si 2 ) (ref. 1), leading to different coordination environment of the atoms in the structures of the compounds. With the aim of investigating the electron structure and the type ofin these compounds, they authors made a systematic x-ray spectral investigation with simultaneous analysis of the crystal structures of ScM 2 Si 2

  6. Civil Society and Governance

    DEFF Research Database (Denmark)

    Hulgård, Lars

    An illustration of how important the relationship is between civil society anbd governance. A short historic journey with four snapshots of times and situations that have provided interesting evidence about the connection between civil society and governance. My goal for the short historic journey...... is to make clear and hopefully even verify that providing knowledge about the impact of civil society and citizens’ participation on governance is one of the most urgent research tasks in the current period of time....

  7. Mexican Society of Bioelectromagnetism

    International Nuclear Information System (INIS)

    Canedo, Luis

    2008-01-01

    In July 2007 physicians, biologists and physicists that have collaborated in previous meetings of the medical branch of the Mexican Physical Society constituted the Mexican Society of Bioelectromagnetism with the purpose of promote scientific study of the interaction of electromagnetic energy (at frequencies ranging from zero Hertz through those of visible light) and acoustic energy with biological systems. A second goal was to increase the contribution of medical and biological professionals in the meetings of the medical branch of the Mexican Physical Society. The following paragraphs summarize some objectives of the Mexican Society of Bioelectromagnetism for the next two years

  8. Effects of Pretreatment on the Electronic Properties of Plasma Enhanced Chemical Vapor Deposition Hetero-Epitaxial Graphene Devices

    Science.gov (United States)

    Zhang, Lian-Chang; Shi, Zhi-Wen; Yang, Rong; Huang, Jian

    2014-09-01

    Quasi-monolayer graphene is successfully grown by the plasma enhanced chemical vapor deposition heteroepitaxial method we reported previously. To measure its electrical properties, the prepared graphene is fabricated into Hall ball shaped devices by the routine micro-fabrication method. However, impurity molecules adsorbed onto the graphene surface will impose considerable doping effects on the one-atom-thick film material. Our experiment demonstrates that pretreatment of the device by heat radiation baking and electrical annealing can dramatically influence the doping state of the graphene and consequently modify the electrical properties. While graphene in the as-fabricated device is highly p-doped, as confirmed by the position of the Dirac point at far more than +60 V, baking treatment at temperatures around 180°C can significantly lower the doping level and reduce the conductivity. The following electrical annealing is much more efficient to desorb the extrinsic molecules, as confirmed by the in situ measurement, and as a result, further modify the doping state and electrical properties of the graphene, causing a considerable drop of the conductivity and a shifting of Dirac point from beyond +60 V to 0 V.

  9. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure

    Science.gov (United States)

    Pirillo, S.; López-Corral, I.; Germán, E.; Juan, A.

    2012-12-01

    The adsorption of acrolein on a Pt (1 1 1) surface was studied using ab-initio and semiempirical calculations. Geometry optimization and densities of states (DOS) curves were carried out using the Vienna Ab-initio Simulation Package (VASP) code. We started our study with the preferential geometries corresponding to the different acrolein/Pt (1 1 1) adsorption modes previously reported. Then, we examined the evolution of the chemical bonding in these geometries, using the crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected pairs of atoms. We analyzed the acrolein intramolecular bonds, Pt (1 1 1) superficial bonds and new moleculesbnd surface formed bonds after adsorption. We found that Ptsbnd Pt bonds interacting with the molecule and acrolein Cdbnd O and Cdbnd C bonds are weakened after adsorption; this last bond is significantly linked to the surface. The obtained Csbnd Pt and Osbnd Pt OP values suggest that the most stable adsorption modes are η3-cis and η4-trans, while the η1-trans is the less favored configuration. We also found that C pz orbital and Pt pz and d orbitals participate strongly in the adsorption process.

  10. Structural and electronic properties of InN epitaxial layer grown on c-plane sapphire by chemical vapor deposition technique

    Energy Technology Data Exchange (ETDEWEB)

    Barick, Barun Kumar, E-mail: bkbarick@gmail.com; Prasad, Nivedita; Saroj, Rajendra Kumar; Dhar, Subhabrata [Department of Physics, Indian Institute of Technology, Bombay, Mumbai 400076 (India)

    2016-09-15

    Growth of InN epilayers on c-plane sapphire substrate by chemical vapor deposition technique using pure indium metal and ammonia as precursors has been systematically explored. It has been found that [0001] oriented indium nitride epitaxial layers with smooth surface morphology can be grown on c-plane sapphire substrates by optimizing the growth conditions. Bandgap of the film is observed to be Burstein–Moss shifted likely to be due to high background electron concentration. It has been found that the concentration of this unintentional doping decreases with the increase in the growth temperature and the ammonia flux. Epitaxial quality on the other hand deteriorates as the growth temperature increases. Moreover, the morphology of the deposited layer has been found to change from flat top islands to faceted mounds as the flow rate of ammonia increases. This phenomenon is expected to be related to the difference in surface termination character at low and high ammonia flow rates.

  11. Electronic waste: chemical characterization glasses of tubes cathode rays with viability for recycling; Lixo eletronico: caracterizacao quimica dos vidros de tubos de raios catodicos com viabilidade para reciclagem

    Energy Technology Data Exchange (ETDEWEB)

    Lima, Norma Maria O.; Morais, Crislene R. Silva, E-mail: normalimam@ig.com.br [Universidade Federal de Campina Grande (UFCG), Campina Grande, PB (Brazil). Unidade Academica de Engenharia de Materiais; Lima, Lenilde Mergia Ribeiro [Universidade Federal de Campina Grande (UATEC/UFCG), Campina Grande, PB (Brazil). Unidade Academica de Tecnologia do Desenvolvimento

    2011-07-01

    Electronic waste, or e-waste, often makes incorrect destinations, which causes serious environmental problems. The aim of this study was to analyze the X-ray fluorescence to study the recycling technology for the glass of Cathode Ray Tubes or, popularly, 'picture tubes', identified by the acronym CRT (Cathode Ray Tubes), which integrate computer monitors. It was observed that the glass screen and funnel analyzed have different chemical compositions. As the silicon oxide (SiO2), the largest component of these glasses percentage 59.89% and 48.63% respectively for the screen and funnel this oxide is responsible for forming the vitreous network. The study of recycling of computer monitors it is important, since about 45% of existing materials on a monitor are made of glass, since it is 100% recyclable and can be reused, thus reducing the amount of waste deposited in the environment. (author)

  12. Electronic structure and chemical bonding in La1-x Sr x MnO3 perovskite ceramics

    Science.gov (United States)

    Thenmozhi, N.; Sasikumar, S.; Sonai, S.; Saravanan, R.

    2017-04-01

    This study reports on the synthesis of La1-x Sr x MnO3 (x  =  0.3, 0.4 and 0.5) manganites by high temperature solid state reaction method using lanthanum oxide, strontium carbonate and manganese oxide as starting materials. The synthesized samples were characterized by XRD, UV-vis, SEM/EDS and VSM. Structural characterization shows that all the prepared samples have the perovskite rhombohedral structure. Influence of Sr doping on electron density distributions in the lattice structure of LaMnO3 were analyzed through maximum entropy method (MEM). Cell parameters are found to be decreasing with the addition of Sr content. The qualitative and quantitative analysis by MEM reveals that, incorporation of Sr into LaMnO3 lattice enhances the ionic nature between La and O ions and decreases the covalent nature between Mn and O ions. Optical band gap values are determined from the UV-visible absorption spectra. Particles with polygonal form are observed from the SEM micrographs. The elemental compositions of the synthesized samples are confirmed by EDS. The magnetic properties studied from the M-H plot taken at room temperature indicated that, the prepared samples are exhibited ferromagnetic behavior.

  13. Effect of Rashba and Dresselhaus interactions on the energy spectrum, chemical potential, addition energy and spin-splitting in a many-electron parabolic GaAs quantum dot in a magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, D. Sanjeev [School of Physics, University of Hyderabad, Hyderabad 500046 (India); Mukhopadhyay, Soma [H & S Department of Physics, CMR College of Engineering and Technology, Kandlakoya, Medchal Road, Hyderabad 501 401 (India); Chatterjee, Ashok [School of Physics, University of Hyderabad, Hyderabad 500046 (India)

    2016-11-15

    The effect of electron–electron interaction and the Rashba and Dresselhaus spin–orbit interactions on the electronic properties of a many-electron system in a parabolically confined quantum dot placed in an external magnetic field is studied. With a simple and physically reasonable model potential for electron–electron interaction term, the problem is solved exactly to second-order in the spin–orbit coupling constants to obtain the energy spectrum, the chemical potential, addition energy and the spin-splitting energy.

  14. Effect of Rashba and Dresselhaus interactions on the energy spectrum, chemical potential, addition energy and spin-splitting in a many-electron parabolic GaAs quantum dot in a magnetic field

    International Nuclear Information System (INIS)

    Kumar, D. Sanjeev; Mukhopadhyay, Soma; Chatterjee, Ashok

    2016-01-01

    The effect of electron–electron interaction and the Rashba and Dresselhaus spin–orbit interactions on the electronic properties of a many-electron system in a parabolically confined quantum dot placed in an external magnetic field is studied. With a simple and physically reasonable model potential for electron–electron interaction term, the problem is solved exactly to second-order in the spin–orbit coupling constants to obtain the energy spectrum, the chemical potential, addition energy and the spin-splitting energy.

  15. Chemical sensors

    International Nuclear Information System (INIS)

    Hubbard, C.W.; Gordon, R.L.

    1987-05-01

    The revolution in analytical chemistry promised by recent developments in the field of chemical sensors has potential for significant positive impact on both research and production activities conducted by and for the Department of Energy. Analyses which were, in the past, performed only with a roomful of expensive equipment can now be performed with miniature solid-state electronic devices or small optical probes. Progress in the development of chemical sensors has been rapid, and the field is currently growing at a great rate. In accordance, Pacific Northwest Laboratory initiated a survey of recent literature so that contributors to active programs in research on analytical methods could be made aware of principles and applications of this new technology. This report presents the results of that survey. The sensors discussed here are divided into three types: micro solid-state devices, optical sensors, and piezoelectric crystal devices. The report is divided into three corresponding sections. The first section, ''Micro Solid-State Devices,'' discusses the design, operation, and application of electronic sensors that are produced in much the same way as standard solid-state electronic devices. The second section, ''Optrodes,'' covers the design and operation of chemical sensors that use fiber optics to detect chemically induced changes in optical properties. The final section, ''Piezoelectric Crystal Detectors,'' discusses two types of chemical sensors that depend on the changes in the properties of an oscillating piezoelectric crystal to detect the presence of certain materials. Advantages and disadvantages of each type of sensor are summarized in each section

  16. Society-ethics-risk

    International Nuclear Information System (INIS)

    Ruh, H.; Seiler, H.

    1993-01-01

    The aim of the workshops which was reported in this volume, was the interpretation and evaluation of catastrophic risks for society in an interdisciplinary dialogue between representation of society, ethics, as well as natural science and technology. (author) figs., tabs., refs

  17. European Respiratory Society statement

    DEFF Research Database (Denmark)

    Miravitlles, Marc; Dirksen, Asger; Ferrarotti, Ilaria

    2017-01-01

    lung disease. A large proportion of individuals affected remain undiagnosed and therefore without access to appropriate care and treatment.The most recent international statement on AATD was published by the American Thoracic Society and the European Respiratory Society in 2003. Since then there has...

  18. World Society and Globalisation

    Science.gov (United States)

    Wittmann, Veronika

    2014-01-01

    Purpose: The purpose of this paper is to illustrate discourses on globalisation and world society and to disclose the commonalities and differences of both scientific debates. In particular, it draws attention to theoretical concepts of globalisation and world society. This is considered fruitful for comprehending the complex mechanisms of…

  19. Refractions of Civil Society

    DEFF Research Database (Denmark)

    Kuzmanovic, Daniella

    The thesis investigates various perceptions of civil society among civic activists in Turkey, and how these perceptions are produced and shaped. The thesis is an anthropological contribution to studies of civil society in general, as well as to studies on political culture in Turkey....

  20. Transformation of Neolithic Societies

    DEFF Research Database (Denmark)

    Iversen, Rune

    and prepared the way for the appearance of Bronze Age societies. The great era of megalithic architecture came to an end as the production and exchange of gold, copper and bronze objects became the driving force in the development of Copper and Bronze Age societies. This development also had a great influence...

  1. 24. Annual meeting of the Brazilian Chemical Society. Chemistry in Latin America: integration and sustainable development. Book of Abstracts; 24. Reuniao anual da Sociedade Brasileira de Quimica. A quimica na America Latina: integracao e desenvolvimento sustentavel. Livro de Resumos

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2002-07-01

    Some works about chemical synthesis, utilization of rare earths elements and the use of electrochemical analysis are show. Spectroscopic studies of complexes and organic composition of new chemical compounds are discussed. Structural studies aiming identification of recent natural products and preparation of compounds and metal complexes using nuclear magnetic resonance, X- ray diffraction and fluorescence methods are show. Some experimental and theoretical approach aiming results of level of accuracy on the news natural compounds, as well as aspects on environmental chemistry are presented.

  2. Morphological and chemical changes in dentin after using endodontic agents: Fourier transform Raman spectroscopy, energy-dispersive x-ray fluorescence spectrometry, and scanning electron microscopy study

    Science.gov (United States)

    Pascon, Fernanda Miori; Kantovitz, Kamila Rosamilia; Soares, Luís Eduardo Silva; Santo, Ana Maria do Espírito; Martin, Airton Abraha~o.; Puppin-Rontani, Regina Maria

    2012-07-01

    We examine the morphological and chemical changes in the pulp chamber dentin after using endodontic agents by scanning electron microscopy (SEM), Fourier transform Raman spectroscopy (FT-Raman), and micro energy-dispersive x-ray fluorescence spectrometry (μEDXRF). Thirty teeth were sectioned exposing the pulp chamber and divided by six groups (n=5): NT-no treatment; CHX-2% chlorhexidine; CHXE-2% chlorhexidine+17% EDTA E-17% EDTA; SH5-5.25% NaOCl; SH5E-5.25% NaOCl+17% EDTA. The inorganic and organic content was analyzed by FT-Raman. μEDXRF examined calcium (Ca) and phosphorus (P) content as well as Ca/P ratio. Impressions of specimens were evaluated by SEM. Data were submitted to Kruskal-Wallis and Dunn tests (pNT=SH5E>CHX>E>CHXE). CHXE and E presented the highest Ca/P ratio values compared to the other groups (p<0.05). The SEM images in the EDTA-treated groups had the highest number of open tubules. Erosion in the tubules was observed in CHX and SH5E groups. Endodontic agents change the inorganic and organic content of pulp chamber dentin. NaOCl used alone, or in association with EDTA, was the most effective agent considering chemical and morphological approaches.

  3. Study of the influence of micro-oxygenation and oak chip maceration on wine composition using an electronic tongue and chemical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Rudnitskaya, A., E-mail: alisa.rudnitskaya@gmail.com [Chemistry Department, University of Aveiro, Aveiro 3810-193 (Portugal); Chemistry Department, St. Petersburg University, St. Petersburg 199034 (Russian Federation); Schmidtke, L.M., E-mail: lschmidtke@csu.edu.au [National Wine and Grape Industry Centre, School of Agricultural and Wine Science, Charles Sturt University, Wagga Wagga, New South Wales 2678 (Australia); Delgadillo, I. [Chemistry Department, University of Aveiro, Aveiro 3810-193 (Portugal); Legin, A. [Chemistry Department, St. Petersburg University, St. Petersburg 199034 (Russian Federation); Scollary, G. [School of Chemistry, University of Melbourne, Victoria 3010 (Australia)

    2009-05-29

    The influence of micro-oxygenation (MOX) and maceration with oak chips treatments on wine was studied on wine samples from three vintages produced in the Yarra Valley, Australia. A full factorial design was employed where two factors (MOX and oak chips treatments) had two levels and one factor (vintage) had three levels. Three replicated treatments were run for each factor's setting. Wine samples were analysed using conventional laboratory methods with respect to the phenolic wine compounds and colour attributes since the phenolic fraction of wine is most affected by both MOX and oak maceration treatments. The same wine samples were measured with an electronic tongue based on potentiometric chemical sensors. The significance of treatments and vintage effects on wine phenolic compounds was assessed using ANOVA and ANOVA-Simultaneous Component Analysis (ASCA). Cross-validation was used for the ASCA sub-model optimisations and permutation test for evaluations of the significance of the factors. Main effects of vintage and maceration with oak chips were found to be significant for both physicochemical and the ET data. Main effect of MOX treatment was also found significant for the physicochemical parameters. The largest effect on the phenolic composition of wine was due to its vintage, which accounted for 70% and 33% of total variance in the physicochemical and ET data respectively. The ET was calibrated with respect to the total phenolic content, colour density and hue and chemical ages 1 and 2 and could predict these parameters of wine with good precision.

  4. Chemical functionalization of crystalline silicon surface with complexes of type (M3 (Dpa) 4X2) for the development of electronic devices

    International Nuclear Information System (INIS)

    Sanchez Zamora, Maria Alejandra

    2012-01-01

    New surfaces on crystalline silicon (100) diamines have been developed. The diamines 4-aminopyridine, 4-aminomethylpyridine and 1,12-dodecildiame, and self-assembled surfaces Si-diamine-metallic complexes, with cooper (II) acetate and trimetal Cu 3 (dpa) 4 CI 2 were studied. These surfaces are characterized with X-ray photoelectron spectroscopy (XPS), chemical force microscopy (CFM), by contact angle and cyclic voltammetry (CV). The XPS has suggested the formation of diamines monolayers with covalent binding to crystalline silicon, and modification of these surfaces, with metal complexes by coordination chemistry. The CFM has confirmed that surfaces are modified with diamines and cooper (II) acetate, and that were determined different chemical forces according to the change. The contact angle has been suggested that the functionalized surface with 4-aminomethylpyridine has had similar basicity to 1,12-dodecildiame, and more than 4-aminopyridine. This implies that the coordination with metallics complexes is benefited with 4-aminopyridine, which in turn is reflected with electrochemical data. Cyclic voltammetry analysis have showed that silicon surfaces with 4-aminomethylpyridine and 4-aminopyridine with cooper (II) acetate and trimetal have been electrochemically active. Thus, the surfaces could to have interesting applications in molecular electronics. (author) [es

  5. Electron probe micro analyser chemical zircon ages of the Khetri granitoids, Rajasthan, India: records of widespread late palaeoproterozoic extension-related magmatism

    International Nuclear Information System (INIS)

    Kaur, Parampreet; Chaudhri, Naveen; Biju-Sekhar, S.; Yokoyama, K.

    2006-01-01

    A number of granitoid plutons were emplaced in the northernmost entity of the Aravalli craton, the Khetri Copper Belt (KCB). We report here Th-U-Pb electron probe micro analyser chemical ages for zircon and monazite from two granitoid plutons of the north KCB, the Biharipur and Dabla. Zircons occurring in the granitoids depict well-developed magmatic zoning and are chronologically unzoned. Both the plutons and their diverse granitoid facies are coeval and provide ages around 1765-1710 Ma. Geochemical attributes of the studied plutons are typical of A-type within-plate granites and consistent with an extensional tectonic environment. Our new age data are comparable to the petrologically similar A-type granitoids of the Alwar region, which have provided zircon chemical ages around 1780-1710 Ma. These analogous ages imply a widespread late palaeoproterozoic extension-related plutonism in the northern part of the Aravalli craton. The monazites, which were recovered only from the mafic magmatic rocks of the Biharipur pluton, yielded an isochron age of 910 ±10 Ma, signifying an over- print of a younger neoproterozoic thermal event in the region. (author)

  6. Scanning Electron Microscopy and X-Ray Microanalysis for Chemical and Morphological Characterisation of the Inorganic Component of Gunshot Residue: Selected Problems

    Directory of Open Access Journals (Sweden)

    Zuzanna Brożek-Mucha

    2014-01-01

    Full Text Available Chosen aspects of examinations of inorganic gunshot particles by means of scanning electron microscopy and energy dispersive X-ray spectrometry technique are presented. The research methodology of particles was worked out, which included a precise and repeatable procedure of the automatic detection and identification of particles as well as the representation of the obtained analytical data in the form of the frequencies of occurrence of particles of certain chemical or morphological class within the whole population of particles revealed in a specimen. On this basis, there were established relationships between the chemical and morphological properties of populations of particles and factors, such as the type of ammunition, the distance from the gun muzzle to the target, the type of a substrate the particles sediment on, and the time between shooting and collecting the specimens. Each of these aspects of examinations of particles revealed a great potential of being utilised in casework, while establishing various circumstances of shooting incidents leads to the reconstruction of the course of the studied incident.

  7. Potassium selective chemically modified field effect transistors based on AlGaN/GaN two-dimensional electron gas heterostructures.

    Science.gov (United States)

    Alifragis, Y; Volosirakis, A; Chaniotakis, N A; Konstantinidis, G; Adikimenakis, A; Georgakilas, A

    2007-06-15

    We investigate the use of the AlGaN/GaN high electron mobility transistor (HEMT) as a novel transducer for the development of ion-selective chemically modified HEMT sensors (ChemHEMTs). For this, polyvinyl chloride (PVC) membrane doped with ion-selective ionophores is deposited onto the area of the gate for the chemical recognition step, while the AlGaN/GaN HEMT is used as the transducer. In particular, the use of a valinocycin doped membrane with thickness of 50 microm generates a sensor with excellent analytical characteristics for the monitoring of K(+). The K(+)-ChemHEMT has sensitivity of 52.4 mV/pK(+)in the linear range of 10(-5) to 10(-2)M, while the detection limit is in the order of 3.1 x 10(-6)M. Also, the sensor shows selectivity similar to valinomycin-based ISEs, while the signal stability over time and the measurement to measurement reproducibility are very good.

  8. Evidence for Chemical and Electronic Nonuniformities in the Formation of the Interface of RbF-Treated Cu(In,Ga)Se2 with CdS.

    Science.gov (United States)

    Nicoara, Nicoleta; Kunze, Thomas; Jackson, Philip; Hariskos, Dimitrios; Duarte, Roberto Félix; Wilks, Regan G; Witte, Wolfram; Bär, Marcus; Sadewasser, Sascha

    2017-12-20

    We report on the initial stages of CdS buffer layer formation on Cu(In,Ga)Se 2 (CIGSe) thin-film solar cell absorbers subjected to rubidium fluoride (RbF) postdeposition treatment (PDT). A detailed characterization of the CIGSe/CdS interface for different chemical bath deposition (CBD) times of the CdS layer is obtained from spatially resolved atomic and Kelvin probe force microscopy and laterally integrating X-ray spectroscopies. The observed spatial inhomogeneity in the interface's structural, chemical, and electronic properties of samples undergoing up to 3 min of CBD treatments is indicative of a complex interface formation including an incomplete coverage and/or nonuniform composition of the buffer layer. It is expected that this result impacts solar cell performance, in particular when reducing the CdS layer thickness (e.g., in an attempt to increase the collection in the ultraviolet wavelength region). Our work provides important findings on the absorber/buffer interface formation and reveals the underlying mechanism for limitations in the reduction of the CdS thickness, even when an alkali PDT is applied to the CIGSe absorber.

  9. Study of the influence of micro-oxygenation and oak chip maceration on wine composition using an electronic tongue and chemical analysis

    International Nuclear Information System (INIS)

    Rudnitskaya, A.; Schmidtke, L.M.; Delgadillo, I.; Legin, A.; Scollary, G.

    2009-01-01

    The influence of micro-oxygenation (MOX) and maceration with oak chips treatments on wine was studied on wine samples from three vintages produced in the Yarra Valley, Australia. A full factorial design was employed where two factors (MOX and oak chips treatments) had two levels and one factor (vintage) had three levels. Three replicated treatments were run for each factor's setting. Wine samples were analysed using conventional laboratory methods with respect to the phenolic wine compounds and colour attributes since the phenolic fraction of wine is most affected by both MOX and oak maceration treatments. The same wine samples were measured with an electronic tongue based on potentiometric chemical sensors. The significance of treatments and vintage effects on wine phenolic compounds was assessed using ANOVA and ANOVA-Simultaneous Component Analysis (ASCA). Cross-validation was used for the ASCA sub-model optimisations and permutation test for evaluations of the significance of the factors. Main effects of vintage and maceration with oak chips were found to be significant for both physicochemical and the ET data. Main effect of MOX treatment was also found significant for the physicochemical parameters. The largest effect on the phenolic composition of wine was due to its vintage, which accounted for 70% and 33% of total variance in the physicochemical and ET data respectively. The ET was calibrated with respect to the total phenolic content, colour density and hue and chemical ages 1 and 2 and could predict these parameters of wine with good precision.

  10. Chemical genetics analysis of an aniline mustard anticancer agent reveals complex I of the electron transport chain as a target.

    Science.gov (United States)

    Fedeles, Bogdan I; Zhu, Angela Y; Young, Kellie S; Hillier, Shawn M; Proffitt, Kyle D; Essigmann, John M; Croy, Robert G

    2011-09-30

    The antitumor agent 11β (CAS 865070-37-7), consisting of a DNA-damaging aniline mustard linked to an androgen receptor (AR) ligand, is known to form covalent DNA adducts and to induce apoptosis potently in AR-positive prostate cancer cells in vitro; it also strongly prevents growth of LNCaP xenografts in mice. The present study describes the unexpectedly strong activity of 11β against the AR-negative HeLa cells, both in cell culture and tumor xenografts, and uncovers a new mechanism of action that likely explains this activity. Cellular fractionation experiments indicated that mitochondria are the major intracellular sink for 11β; flow cytometry studies showed that 11β exposure rapidly induced oxidative stress, mitochondria being an important source of reactive oxygen species (ROS). Additionally, 11β inhibited oxygen consumption both in intact HeLa cells and in isolated mitochondria. Specifically, 11β blocked uncoupled oxygen consumption when mitochondria were incubated with complex I substrates, but it had no effect on oxygen consumption driven by substrates acting downstream of complex I in the mitochondrial electron transport chain. Moreover, 11β enhanced ROS generation in isolated mitochondria, suggesting that complex I inhibition is responsible for ROS production. At the cellular level, the presence of antioxidants (N-acetylcysteine or vitamin E) significantly reduced the toxicity of 11β, implicating ROS production as an important contributor to cytotoxicity. Collectively, our findings establish complex I inhibition and ROS generation as a new mechanism of action for 11β, which supplements conventional DNA adduct formation to promote cancer cell death.

  11. A pH-induced conformational switch in a tyrosine kinase inhibitor identified by electronic spectroscopy and quantum chemical calculations.

    Science.gov (United States)

    Khattab, Muhammad; Wang, Feng; Clayton, Andrew H A

    2017-11-24

    Tyrosine kinase inhibitors (TKIs) are a major class of drug utilised in the clinic. During transit to their cognate kinases, TKIs will encounter different pH environments that could have a major influence on TKI structure. To address this, we report UV-Vis spectroscopic and computational studies of the TKI, AG1478, as a function of pH. The electronic absorption spectrum of AG1478 shifted by 10 nm (from 342 nm to 332 nm) from acid to neutral pH and split into two peaks (at 334 nm and 345 nm) in highly alkaline conditions. From these transitions, the pKa value was calculated as 5.58 ± 0.01. To compute structures and spectra, time-dependent density functional theory (TD-DFT) calculations were performed along with conductor-like polarizable continuum model (CPCM) to account for implicit solvent effect. On the basis of the theoretical spectra, we could assign the AG1478 experimental spectrum at acidic pH to a mixture of two twisted conformers (71% AG1478 protonated at quinazolyl nitrogen N(1) and 29% AG1478 protonated at quinazolyl nitrogen N(3)) and at neutral pH to the neutral planar conformer. The AG1478 absorption spectrum (pH 13.3) was fitted to a mixture of neutral (70%) and NH-deprotonated species (30%). These studies reveal a pH-induced conformational transition in a TKI.

  12. Low Temperature (180°C Growth of Smooth Surface Germanium Epilayers on Silicon Substrates Using Electron Cyclotron Resonance Chemical Vapor Deposition

    Directory of Open Access Journals (Sweden)

    Teng-Hsiang Chang

    2014-01-01

    Full Text Available This paper describes a new method to grow thin germanium (Ge epilayers (40 nm on c-Si substrates at a low growth temperature of 180°C using electron cyclotron resonance chemical vapor deposition (ECR-CVD process. The full width at half maximum (FWHM of the Ge (004 in X-ray diffraction pattern and the compressive stain in a Ge epilayer of 683 arcsec and 0.12% can be achieved. Moreover, the Ge/Si interface is observed by transmission electron microscopy to demonstrate the epitaxial growth of Ge on Si and the surface roughness is 0.342 nm. The thin-thickness and smooth surface of Ge epilayer grown on Si in this study is suitable to be a virtual substrate for developing the low cost and high efficiency III-V/Si tandem solar cells in our opinion. Furthermore, the low temperature process can not only decrease costs but can also reduce the restriction of high temperature processes on device manufacturing.

  13. Security and the networked society

    CERN Document Server

    Gregory, Mark

    2013-01-01

    This book examines technological and social events during 2011 and 2012, a period that saw the rise of the hacktivist, the move to mobile platforms, and the ubiquity of social networks. It covers key technological issues such as hacking, cyber-crime, cyber-security and cyber-warfare, the internet, smart phones, electronic security, and information privacy. This book traces the rise into prominence of these issues while also exploring the resulting cultural reaction. The authors' analysis forms the basis of a discussion on future technological directions and their potential impact on society. T

  14. Sub-band gap photo-enhanced secondary electron emission from high-purity single-crystal chemical-vapor-deposited diamond

    International Nuclear Information System (INIS)

    Yater, J. E.; Shaw, J. L.; Pate, B. B.; Feygelson, T. I.

    2016-01-01

    Secondary-electron-emission (SEE) current measured from high-purity, single-crystal (100) chemical-vapor-deposited diamond is found to increase when sub-band gap (3.06 eV) photons are incident on the hydrogenated surface. Although the light does not produce photoemission directly, the SEE current increases by more than a factor of 2 before saturating with increasing laser power. In energy distribution curves (EDCs), the emission peak shows a corresponding increase in intensity with increasing laser power. However, the emission-onset energy in the EDCs remains constant, indicating that the bands are pinned at the surface. On the other hand, changes are observed on the high-energy side of the distribution as the laser power increases, with a well-defined shoulder becoming more pronounced. From an analysis of this feature in the EDCs, it is deduced that upward band bending is present in the near-surface region during the SEE measurements and this band bending suppresses the SEE yield. However, sub-band gap photon illumination reduces the band bending and thereby increases the SEE current. Because the bands are pinned at the surface, we conclude that the changes in the band levels occur below the surface in the electron transport region. Sample heating produces similar effects as observed with sub-band gap photon illumination, namely, an increase in SEE current and a reduction in band bending. However, the upward band bending is not fully removed by either increasing laser power or temperature, and a minimum band bending of ∼0.8 eV is established in both cases. The sub-band gap photo-excitation mechanism is under further investigation, although it appears likely at present that defect or gap states play a role in the photo-enhanced SEE process. In the meantime, the study demonstrates the ability of visible light to modify the electronic properties of diamond and enhance the emission capabilities, which may have potential impact for diamond-based vacuum electron

  15. Has the civil society a real place in the governance of the nuclear and chemical activities?; La societe civile a-t-elle 'vraiment' une place dans la gouvernance des activites nucleaires et chimiques?

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2005-07-01

    This colloquium, organized in three sessions discusses the following topics: the historical aspects of the transparency in the nuclear domain, the AZF accident, the nuclear wastes specific case, the access of the society to the knowledge, the democratic participation to the management of the risk activities and the conditions of this sustainable participation, the international situation and the public trust. (A.L.B.)

  16. Evaluating microbial chemical choices: The ocean chemistry basis for the competition between use of O2 or NO3- as an electron acceptor

    Science.gov (United States)

    Brewer, Peter G.; Hofmann, Andreas F.; Peltzer, Edward T.; Ussler, William, III

    2014-05-01

    The traditional ocean chemical explanation for the emergence of suboxia is that once O2 levels decline to about 10 μmol kg-1 then onset of NO3- reduction occurs. This piece of ocean chemical lore is well founded in observations and is typically phrased as a microbial choice and not as an obligate requirement. The argument based on O2 levels alone could also be phrased as being dependent on an equivalent amount of NO3- that would yield the same energy gain. This description is based on the availability of the electron acceptor: but the oxidation reactions are usually written out as free energy yield per mole of organic matter, thus not addressing the oxidant availability constraint invoked by ocean scientists. Here we show that the argument can be phrased simply as competing rate processes dependent on the free energy yield ratio per amount of electron acceptor obtained, and thus the [NO3-]:[O2] molar ratio is the critical variable. The rate at which a microbe can acquire either O2 or NO3- to carry out the oxidation reactions is dependent on both the concentration in the bulk ocean, and on the diffusivity within the microbial external molecular boundary layer. From the free energy yield calculations combined with the ~25% greater diffusivity of the O2 molecule we find that the equivalent energy yield occurs at a ratio of about 3.8 NO3-:O2 for a typical Redfield ratio reaction, consistent with an ocean where NO3- reduction onset occurs at about 10 μmol O2:40 μmol NO3-, and the reactions then proceed in parallel along a line of this slope until the next energy barrier is approached. Within highly localized microbial consortia intensely reducing pockets may occur in a bulk ocean containing finite low O2 levels; and the local flux of reduced species from strongly reducing shelf sediments will perturb the large scale water column relationship. But all localized reactions drive towards maximal energy gain from their immediate diffusive surroundings, thus the ocean

  17. Cob(I)alamin: insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption, CD and MCD data.

    Science.gov (United States)

    Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M

    2013-02-07

    The nature of electronically excited states of the super-reduced form of vitamin B(12) (i.e., cob(I)alamin or B(12s)), a ubiquitous B(12) intermediate, was investigated by performing quantum-chemical calculations within the time-dependent density functional theory (TD-DFT) framework and by establishing their correspondence to experimental data. Using response theory, the electronic absorption (Abs), circular dichroism (CD) and magnetic CD (MCD) spectra of cob(I)alamin were simulated and directly compared with experiment. Several issues have been taken into considerations while performing the TD-DFT calculations, such as strong dependence on the applied exchange-correlation (XC) functional or structural simplification imposed on the cob(I)alamin. In addition, the low-lying transitions were also validated by performing CASSCF/MC-XQDPT2 calculations. By comparing computational results with existing experimental data a new level of understanding of electronic excitations has been established at the molecular level. The present study extends and confirms conclusions reached for other cobalamins. In particular, the better performance of the BP86 functional, rather than hybrid-type, was observed in terms of the excitations associated with both Co d and corrin π localized transitions. In addition, the lowest energy band was associated with multiple metal-to-ligand charge transfer excitations as opposed to the commonly assumed view of a single π → π* transition followed by vibrational progression. Finally, the use of the full cob(I)alamin structure, instead of simplified molecular models, shed new light on the spectral analyses of cobalamin systems and revealed new challenges of this approach related to long-range charge transfer excitations involving side chains.

  18. Metalorganic chemical vapor deposition growth and thermal stability of the AlInN/GaN high electron mobility transistor structure

    International Nuclear Information System (INIS)

    Yu, Hongbo; Ozturk, Mustafa; Demirel, Pakize; Cakmak, Huseyin; Bolukbas, Basar; Caliskan, Deniz; Ozbay, Ekmel

    2011-01-01

    The Al x In 1−x N barrier high electron mobility transistor (HEMT) structure has been optimized with varied barrier composition and thickness grown by metalorganic chemical vapor deposition. After optimization, a transistor structure comprising a 7 nm thick nearly lattice-matched Al 0.83 In 0.17 N barrier exhibits a sheet electron density of 2.0 × 10 13 cm −2 with a high electron mobility of 1540 cm 2 V −1 s −1 . An Al 0.83 In 0.17 N barrier HEMT device with 1 µm gate length provides a current density of 1.0 A mm −1 at V GS = 0 V and an extrinsic transconductance of 242 mS mm −1 , which are remarkably improved compared to that of a conventional Al 0.3 Ga 0.7 N barrier HEMT. To investigate the thermal stability of the HEMT epi-structures, post-growth annealing experiments up to 800 °C have been applied to Al 0.83 In 0.17 N and Al 0.3 Ga 0.7 N barrier heterostructures. As expected, the electrical properties of an Al 0.83 In 0.17 N barrier HEMT structure showed less stability than that of an Al 0.3 Ga 0.7 N barrier HEMT to the thermal annealing. The structural properties of Al 0.83 In 0.17 N/GaN also showed more evidence for decomposition than that of the Al 0.3 Ga 0.7 N/GaN structure after 800 °C post-annealing

  19. A rapid novel derivatization of amphetamine and methamphetamine using 2,2,2-trichloroethyl chloroformate for gas chromatography electron ionization and chemical ionization mass spectrometric analysis.

    Science.gov (United States)

    Dasgupta, A; Spies, J

    1998-05-01

    Amphetamine and methamphetamine are commonly abused central nervous system stimulants. We describe a rapid new derivatization of amphetamine and methamphetamine using 2,2,2-trichloroethyl chloroformate for gas chromatography-mass spectrometric analysis. Amphetamine and methamphetamine, along with N-propyl amphetamine (internal standard), were extracted from urine using 1-chlorobutane. The derivatization with 2,2,2-trichloroethyl chloroformate can be achieved at room temperature in 10 minutes. The electron ionization mass spectrum of amphetamine 2,2,2-trichloroethyl carbamate showed two weak molecular ions at m/z 309 and 311, but showed diagnostic strong peaks at m/z 218, 220, and 222. In contrast, chemical ionization of the mass spectrum of amphetamine 2,2,2-trichloroethyl carbamate showed strong (M + 1) ions at m/z 310 and 312 and other strong diagnostic peaks at m/z 274 and 276. The major advantages of this derivative are the presence of a diagnostic cluster of peaks due to the isotopic effect of three chlorine atoms (isotopes 35 and 37) in the derivatized molecule and the relative ease of its preparation. We also observed strong molecular ions for derivatized methamphetamine in the chemical ionization mass spectrum, but the molecular ions were very weak in the electron ionization mass spectrum. We used the scan mode of mass spectrometry in all analyses. When using a urine standard containing 1,000 ng/mL of amphetamine (a 7.4-micromol/L concentration) and methamphetamine (a 6.7-micromol/L concentration), the within-run precisions were 4.8% for amphetamine and 3.6% for methamphetamine. The corresponding between-run precisions were 5.3% for amphetamine and 6.7% for methamphetamine. The assay was linear for amphetamine and methamphetamine concentrations of 250 to 5,000 ng/mL (amphetamine, 1.9-37.0 micromol/L; methamphetamine, 1.7-33.6 micromol/L). The detection limit was 100 ng/mL (amphetamine, 0.74 micromol/L; methamphetamine, 0.67 micromol/L) using the scan mode

  20. Information society studies

    CERN Document Server

    Duff, Alistair S

    2013-01-01

    We are often told that we are ""living in an information society"" or that we are ""information workers."" But what exactly do these claims mean, and how might they be verified? In this important methodological study, Alistair S. Duff cuts through the rhetoric to get to the bottom of the ""information society thesis."" Wide-ranging in coverage, this study will be of interest to scholars in information science, communication and media studies and social theory. It is a key text for the newly-unified specialism of information society studies, and an indispensable guide to the future of this disc

  1. Climate and Ancient Societies

    DEFF Research Database (Denmark)

    Climate, and human responses to it, have a strongly interconnected relationship. This when climate change occurs, the result of either natural or human causes, societies should react and adapt to these. But do they? If so, what is the nature of that change, and are the responses positive...... or negative for the long-term survival of social groups? In this volume, scholars from diverse disciplines including archaeology, geology and climate sciences explore scientific and material evidence for climate changes in the past, their causes, their effects on ancient societies and how those societies...

  2. Society for Ambulatory Anesthesia

    Science.gov (United States)

    ... SAMBA Link Digital Newsletter Educational Bibliography Research IARS/Anesthesia & Analgesia SCOR About SCOR Sponsor SAMBA Meetings Affinity Sponsor Program We Represent Ambulatory and Office-Based Anesthesia The Society for Ambulatory Anesthesia provides educational opportunities, ...

  3. Changing Anthropology, Changing Society

    Science.gov (United States)

    Varughese, Heather

    2009-01-01

    Fifty years after the founding of the field of medical anthropology, the Society for Medical Anthropology of the American Anthropological Association held its first independent meeting on September 24-27, 2009, at Yale University. PMID:20027281

  4. American Epilepsy Society

    Science.gov (United States)

    ... for the AES Annual Meeting. More info here . Epilepsy Currents American Epilepsy Society Journal Impact Factor More ... P450 enzyme overexpression during spontaneous recurrent seizures More Epilepsy Professional News AES Status Epilepticus guideline for treatment ...

  5. Pediatric Endocrinology Nurses Society

    Science.gov (United States)

    ... Join Now International Welcome to PENS The Pediatric Endocrinology Nursing Society (PENS) is committed to the development ... nurses in the art and science of pediatric endocrinology nursing. Learn More Text1 2018 PENS Call for ...

  6. American Geriatrics Society

    Science.gov (United States)

    ... Learn More Social Media Facebook Twitter LinkedIn Instagram Social Media Bar Right Menu Annual Meeting Donate to our Foundation Contact Us American Geriatrics Society 40 Fulton St., 18th Floor New York, NY ...

  7. Society of Interventional Radiology

    Science.gov (United States)

    ... Picture yourself in L.A. Register now SIR Essentials Purchase/register Search SIR's entire catalog for educational ... Quality Improvement Clinical practice MACRA Matters Health Policy, Economics, Coding Toolkits Society of Interventional Radiology 3975 Fair ...

  8. Society of Thoracic Surgeons

    Science.gov (United States)

    ... Apply for Membership Membership Directory Pay Your Dues Industry Mailing List License & eBlast Communications Programs Advertise on ... Hotel Discount Copyright © 2017 The Society of Thoracic Surgeons. ...

  9. Valie EXPORT Society. Overlok

    Index Scriptorium Estoniae

    2001-01-01

    Valie EXPORT Society asutasid 23. okt. 1999. a. Frankfurdis Kadi Estland, Killu Sukmit ja Mari Laanemets, kui olid külastanud austria naiskunstniku Valie Exporti näitust. Rühmituse aktsioonide kirjeldus

  10. Valie EXPORT Society Rooseumis

    Index Scriptorium Estoniae

    2002-01-01

    Malmös Rooseumi Kaasaegse Kunsti Keskuses näitus "Baltic Babel". Projekt koosneb Läänemeremaade linnades tegutsevate innovatiivsete gruppide aktsioonidest. Kuraator Charles Esche. Esinejatest (Eestist Valie Export Society: Kadi Estland, Killu Sukmit)

  11. The Society for Scandinavian Art

    DEFF Research Database (Denmark)

    Grand, Karina Lykke

    2016-01-01

    The Society for Nordic Art & the Scandinavian Society [Selskabet for Nordisk Kunst & Skandinavisk Selskab]......The Society for Nordic Art & the Scandinavian Society [Selskabet for Nordisk Kunst & Skandinavisk Selskab]...

  12. Nuclear technology and society

    International Nuclear Information System (INIS)

    Suzuki, Tatsujiro; Tanaka, Yutaka; Taniguchi, Taketoshi; Oyama, Kosuke

    1999-01-01

    This special issue of Journal of the Atomic Energy Society of Japan deals with the relation between nuclear technology and society, and is composed of four papers: (1) Nuclear energy and international politics - sociotechnics around plutonium utilization; (2) Risk recognition and benefit recognition of nuclear facilities and social acceptance; (3) Environmental risk management and radioactive waste problem; and, (4) Public administration around the relation between nuclear energy and society. (1) describes the historical development of nuclear energy since its birth, focusing on how the leading countries tried to control nuclear proliferation. Peaceful utilization of nuclear energy is closely connected with the Non-proliferation problem. (1) also discusses the relation of plutonium utilization of Japan with international society. (2) discusses how nuclear facilities can be accepted by society, analyzing the background of risk recognition, in particular, of psychological character of mass society. (3) introduces an new approach (risk-based or risk-informed regulation) of environmental risk management for radioactive waste disposal problem, focusing on HLW (high-level waste). (4) explains the approach from public administration to nuclear energy and general energy policy and introduces PPA (participatory policy analysis) as a means for policy making. (M.M.)

  13. Assessing electronic cigarette emissions: linking physico-chemical properties to product brand, e-liquid flavoring additives, operational voltage and user puffing patterns.

    Science.gov (United States)

    Zhao, Jiayuan; Nelson, Jordan; Dada, Oluwabunmi; Pyrgiotakis, Georgios; Kavouras, Ilias G; Demokritou, Philip

    2018-02-01

    Users of electronic cigarettes (e-cigs) are exposed to particles and other gaseous pollutants. However, major knowledge gaps on the physico-chemical properties of such exposures and contradictory data in published literature prohibit health risk assessment. Here, the effects of product brand, type, e-liquid flavoring additives, operational voltage, and user puffing patterns on emissions were systematically assessed using a recently developed, versatile, e-cig exposure generation platform and state-of-the-art analytical methods. Parameters of interest in this systematic evaluation included two brands (A and B), three flavors (tobacco, menthol, and fruit), three types of e-cigs (disposable, pre-filled, and refillable tanks), two puffing protocols (4 and 2 s/puff), and four operational voltages (2.2-5.7 V). Particles were generated at a high number concentration (10 6 -10 7 particles/cm 3 ). The particle size distribution was bi-modal (∼200 nm and 1 µm). Furthermore, organic species (humectants propylene glycol and glycerin, nicotine) that were present in e-liquid and trace metals (potassium and sodium) that were present on e-cig heating coil were also released into the emission. In addition, combustion-related byproducts, such as benzene and toluene, were also detected in the range of 100-38,000 ppbv/puff. Parametric analyzes performed in this study show the importance of e-cig brand, type, flavor additives, user puffing pattern (duration and frequency), and voltage on physico-chemical properties of emissions. This observed influence is indicative of the complexity associated with the toxicological screening of emissions from e-cigs and needs to be taken into consideration.

  14. Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi{sub 2}Se{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Yilmaz, Turgut, E-mail: yilmaz@phys.uconn.edu [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States); Hines, William [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States); Sun, Fu-Chang [Department of Materials Science and Engineering, University of Connecticut, Storrs, CT 06269 (United States); Pletikosić, Ivo [Department of Physics, Princeton University, Princeton, NJ 08544 (United States); Budnick, Joseph [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States); Valla, Tonica [Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973 (United States); Sinkovic, Boris [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States)

    2017-06-15

    Highlights: • Cr doping into the bulk of Bi{sub 2}Se{sub 3} opens an energy gap at the Dirac point which is observable in the non-magnetic state. • Cr surface deposition does not lead to open an energy gap at the Dirac point of Bi{sub 2}Se{sub 3}. • Formation of two distinct Bi and Cr core level peaks was observed upon the deposition of Cr on the surface of Bi{sub 2}Se{sub 3}. - Abstract: In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi{sub 2}Se{sub 3} films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition. In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.

  15. Epitaxial growth of Si1−xGex alloys and Ge on Si(100) by electron-cyclotron-resonance Ar plasma chemical vapor deposition without substrate heating

    International Nuclear Information System (INIS)

    Ueno, Naofumi; Sakuraba, Masao; Murota, Junichi; Sato, Shigeo

    2014-01-01

    By using electron-cyclotron-resonance (ECR) Ar-plasma chemical vapor deposition (CVD) without substrate heating, the epitaxial growth process of Si 1−x Ge x alloy and Ge films deposited directly on dilute-HF-treated Si(100) was investigated. From the reflection high energy electron diffraction patterns of the deposited Si 1−x Ge x alloy (x = 0.50, 0.75) and Ge films on Si(100), it is confirmed that epitaxial growth can be realized without substrate heating, and that crystallinity degradation at larger film thickness is observed. The X-ray diffraction peak of the epitaxial films reveals the existence of large compressive strain, which is induced by lattice matching with the Si(100) substrate at smaller film thicknesses, as well as strain relaxation behavior at larger film thicknesses. The Ge fraction of Si 1−x Ge x thin film is in good agreement with the normalized GeH 4 partial pressure. The Si 1−x Ge x deposition rate increases with an increase of GeH 4 partial pressure. The GeH 4 partial pressure dependence of partial deposition rates [(Si or Ge fraction) × (Si 1−x Ge x thickness) / (deposition time)] shows that the Si partial deposition rate is slightly enhanced by the existence of Ge. From these results, it is proposed that the ECR-plasma CVD process can be utilized for Ge fraction control in highly-strained heterostructure formation of group IV semiconductors. - Highlights: • Si 1−x Ge x alloy and Ge were epitaxially grown on Si(100) without substrate heating. • Large strain and its relaxation behavior can be observed by X-ray diffraction. • Ge fraction of Si 1−x Ge x is equal to normalized GeH 4 partial pressure. • Si partial deposition rate is slightly enhanced by existence of Ge

  16. Double carriers pulse DLTS for the characterization of electron-hole recombination process in GaAsN grown by chemical beam epitaxy

    International Nuclear Information System (INIS)

    Bouzazi, Boussairi; Suzuki, Hidetoshi; Kojima, Nobuaki; Ohshita, Yoshio; Yamaguchi, Masafumi

    2011-01-01

    A nitrogen-related electron trap (E1), located approximately 0.33 eV from the conduction band minimum of GaAsN grown by chemical beam epitaxy, was confirmed by investigating the dependence of its density with N concentration. This level exhibits a high capture cross section compared with that of native defects in GaAs. Its density increases significantly with N concentration, persists following post-thermal annealing, and was found to be quasi-uniformly distributed. These results indicate that E1 is a stable defect that is formed during growth to compensate for the tensile strain caused by N. Furthermore, E1 was confirmed to act as a recombination center by comparing its activation energy with that of the recombination current in the depletion region of the alloy. However, this technique cannot characterize the electron-hole (e-h) recombination process. For that, double carrier pulse deep level transient spectroscopy is used to confirm the non-radiative e-h recombination process through E1, to estimate the capture cross section of holes, and to evaluate the energy of multi-phonon emission. Furthermore, a configuration coordinate diagram is modeled based on the physical parameters of E1. -- Research Highlights: → Double carrier pulse DLTS method confirms the existence of SRH center. → The recombination center in GaAsN depends on nitrogen concentration. → Minority carrier lifetime in GaAsN is less than 1 ns. → A non-radiative recombination center exits in GaAsN.

  17. AB stacked few layer graphene growth by chemical vapor deposition on single crystal Rh(1 1 1) and electronic structure characterization

    International Nuclear Information System (INIS)

    Kordatos, Apostolis; Kelaidis, Nikolaos; Giamini, Sigiava Aminalragia; Marquez-Velasco, Jose; Xenogiannopoulou, Evangelia; Tsipas, Polychronis; Kordas, George; Dimoulas, Athanasios

    2016-01-01

    Highlights: • Growth of non-defective few layer graphene on Rh(1 1 1) substrates using an ambient- pressure CVD method. • Control of graphene stacking order via the cool-down rate. • Graphene is grown with a mainly AB-stacking geometry on single-crystalline Rhodium for a slow cool-down rate and non-AB for a very fast cool-down. • Good epitaxial orientation of the surface is presented through the RHEED data and confirmed with ARPES characterization for the lower cool-down rate, where graphene's ΓK direction a perfectly aligned with the ΓK direction of the Rh(1 1 1) single crystal. - Abstract: Graphene synthesis on single crystal Rh(1 1 1) catalytic substrates is performed by Chemical Vapor Deposition (CVD) at 1000 °C and atmospheric pressure. Raman analysis shows full substrate coverage with few layer graphene. It is found that the cool-down rate strongly affects the graphene stacking order. When lowered, the percentage of AB (Bernal) -stacked regions increases, leading to an almost full AB stacking order. When increased, the percentage of AB-stacked graphene regions decreases to a point where almost a full non AB-stacked graphene is grown. For a slow cool-down rate, graphene with AB stacking order and good epitaxial orientation with the substrate is achieved. This is indicated mainly by Raman characterization and confirmed by Reflection high-energy electron diffraction (RHEED) imaging. Additional Scanning Tunneling Microscopy (STM) topography data confirm that the grown graphene is mainly an AB-stacked structure. The electronic structure of the graphene/Rh(1 1 1) system is examined by Angle resolved Photo-Emission Spectroscopy (ARPES), where σ and π bands of graphene, are observed. Graphene's ΓK direction is aligned with the ΓK direction of the substrate, indicating no significant contribution from rotated domains.

  18. AB stacked few layer graphene growth by chemical vapor deposition on single crystal Rh(1 1 1) and electronic structure characterization

    Energy Technology Data Exchange (ETDEWEB)

    Kordatos, Apostolis [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); Kelaidis, Nikolaos, E-mail: n.kelaidis@inn.demokritos.gr [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); Giamini, Sigiava Aminalragia [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); University of Athens, Department of Physics, Section of Solid State Physics, Athens, 15684 Greece (Greece); Marquez-Velasco, Jose [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); National Technical University of Athens, Department of Physics, Athens, 15784 Greece (Greece); Xenogiannopoulou, Evangelia; Tsipas, Polychronis; Kordas, George; Dimoulas, Athanasios [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece)

    2016-04-30

    Highlights: • Growth of non-defective few layer graphene on Rh(1 1 1) substrates using an ambient- pressure CVD method. • Control of graphene stacking order via the cool-down rate. • Graphene is grown with a mainly AB-stacking geometry on single-crystalline Rhodium for a slow cool-down rate and non-AB for a very fast cool-down. • Good epitaxial orientation of the surface is presented through the RHEED data and confirmed with ARPES characterization for the lower cool-down rate, where graphene's ΓK direction a perfectly aligned with the ΓK direction of the Rh(1 1 1) single crystal. - Abstract: Graphene synthesis on single crystal Rh(1 1 1) catalytic substrates is performed by Chemical Vapor Deposition (CVD) at 1000 °C and atmospheric pressure. Raman analysis shows full substrate coverage with few layer graphene. It is found that the cool-down rate strongly affects the graphene stacking order. When lowered, the percentage of AB (Bernal) -stacked regions increases, leading to an almost full AB stacking order. When increased, the percentage of AB-stacked graphene regions decreases to a point where almost a full non AB-stacked graphene is grown. For a slow cool-down rate, graphene with AB stacking order and good epitaxial orientation with the substrate is achieved. This is indicated mainly by Raman characterization and confirmed by Reflection high-energy electron diffraction (RHEED) imaging. Additional Scanning Tunneling Microscopy (STM) topography data confirm that the grown graphene is mainly an AB-stacked structure. The electronic structure of the graphene/Rh(1 1 1) system is examined by Angle resolved Photo-Emission Spectroscopy (ARPES), where σ and π bands of graphene, are observed. Graphene's ΓK direction is aligned with the ΓK direction of the substrate, indicating no significant contribution from rotated domains.

  19. Civil society sphericules

    DEFF Research Database (Denmark)

    Tufte, Thomas

    2014-01-01

    the organization strategizes about and seeks to articulate amongst Tanzanian youth. Situated in the ‘perverse confluence’ (Dagnino, 2011) between neoliberal and radical democratic agendas in the communicative practices of civil society-driven media platforms, Femina navigates between identities as an NGO, a social...... movement and a media initiative. In the context of the growing literature on social networking sites and their affordances, dynamics and structures, the case of Femina illustrates how a civil society sphericule emerges within the dynamic co-evolution of new and old media platforms. The study is furthermore...... an example of the difficult shift in civil society practice, from service provision to an agenda of public service monitoring, social accountability and community engagement....

  20. Society and education

    DEFF Research Database (Denmark)

    Moutsios, Stavros

    in Europe. Elaborating on the Castoriadian ontology, the book delves into the magma of social imaginary significations that characterise and associate pivotal epochs of the continent’s history, Classical Greece and Modernity, and exemplifies their incarnation in educational systems and in the formation...... countries. Nevertheless, as Moutsios suggests, the European tradition, notwithstanding its ideological usage by much of social sciences, contains an indissoluble critical and self-reflective dimension, which needs to be sustained and advanced in education and its cross-cultural comparison, perhaps, more......'Society and Education: An Outline of Comparison' explores the relation of society to education in Europe, as well as its comparative perspective towards overseas societies and their institutions. It is an enquiry into the social-historical institution of education and cross-cultural studies...