Science.gov

Sample records for chemistry derived materials

  1. Nanostructured energetic materials derived from sol-gel chemistry

    SciTech Connect

    Simpson, R L; Tillotson, T M; Hrubesh, L W; Gash, A E

    2000-03-15

    Initiation and detonation properties are dramatically affected by an energetic material's microstructural properties. Sol-gel chemistry allows intimacy of mixing to be controlled and dramatically improved over existing methodologies. One material goal is to create very high power energetic materials which also have high energy densities. Using sol-gel chemistry we have made a nanostructured composite energetic material. Here a solid skeleton of fuel, based on resorcinol-formaldehyde, has nanocrystalline ammonium perchlorate, the oxidizer, trapped within its pores. At optimum stoichiometry it has approximately the energy density of HMX. Transmission electron microscopy indicated no ammonium perchlorate crystallites larger than 20 nm while near-edge soft x-ray absorption microscopy showed that nitrogen was uniformly distributed, at least on the scale of less than 80 nm. Small-angle neutron scattering studies were conducted on the material. Those results were consistent with historical ones for this class of nanostructured materials. The average skeletal primary particle size was on the order of 2.7 nm, while the nanocomposite showed the growth of small 1 nm size crystals of ammonium perchlorate with some clustering to form particles greater than 10 nm.

  2. Photoelectrochemical Hydrogen Production Using New Combinatorial Chemistry Derived Materials

    SciTech Connect

    Jaramillo, Thomas F.; Baeck, Sung-Hyeon; Kleiman-Shwarsctein, Alan; Stucky, Galen D.; McFarland, Eric W.

    2004-10-25

    Solar photoelectrochemical water-splitting has long been viewed as one of the “holy grails” of chemistry because of its potential impact as a clean, renewable method of fuel production. Several known photocatalytic semiconductors can be used; however, the fundamental mechanisms of the process remain poorly understood and no known material has the required properties for cost effective hydrogen production. In order to investigate morphological and compositional variations in metal oxides as they relate to opto-electrochemical properties, we have employed a combinatorial methodology using automated, high-throughput, electrochemical synthesis and screening together with conventional solid-state methods. This report discusses a number of novel, high-throughput instruments developed during this project for the expeditious discovery of improved materials for photoelectrochemical hydrogen production. Also described within this report are results from a variety of materials (primarily tungsten oxide, zinc oxide, molybdenum oxide, copper oxide and titanium dioxide) whose properties were modified and improved by either layering, inter-mixing, or doping with one or more transition metals. Furthermore, the morphologies of certain materials were also modified through the use of structure directing agents (SDA) during synthesis to create mesostructures (features 2-50 nm) that increased surface area and improved rates of hydrogen production.

  3. Chemistry and materials science

    SciTech Connect

    1995-01-01

    Our work in chemistry and materials science exemplifies disciplinary research and programmatic support. The disciplinary research is intended to sharpen the skills of our scientists, advance the frontiers of scientific knowledge, and provide the seeds for programs of the future. The programmatic support provides the very best scientific and engineering talent for Laboratory programs and offers the potential for new program areas. We are convinced that chemistry and materials science will be key to the future success of the Laboratory whatever its mission, and we are firmly committed to supporting this mission with the very best in scientific talent.

  4. Materials Chemistry of Nanoultrasonic Biomedicine.

    PubMed

    Tang, Hailin; Zheng, Yuanyi; Chen, Yu

    2017-03-01

    As a special cross-disciplinary research frontier, nanoultrasonic biomedicine refers to the design and synthesis of nanomaterials to solve some critical issues of ultrasound (US)-based biomedicine. The concept of nanoultrasonic biomedicine can also overcome the drawbacks of traditional microbubbles and promote the generation of novel US-based contrast agents or synergistic agents for US theranostics. Here, we discuss the recent developments of material chemistry in advancing the nanoultrasonic biomedicine for diverse US-based bio-applications. We initially introduce the design principles of novel nanoplatforms for serving the nanoultrasonic biomedicine, from the viewpoint of synthetic material chemistry. Based on these principles and diverse US-based bio-application backgrounds, the representative proof-of-concept paradigms on this topic are clarified in detail, including nanodroplet vaporization for intelligent/responsive US imaging, multifunctional nano-contrast agents for US-based multi-modality imaging, activatable synergistic agents for US-based therapy, US-triggered on-demand drug releasing, US-enhanced gene transfection, US-based synergistic therapy on combating the cancer and potential toxicity issue of screening various nanosystems suitable for nanoultrasonic biomedicine. It is highly expected that this novel nanoultrasonic biomedicine and corresponding high performance in US imaging and therapy can significantly promote the generation of new sub-discipline of US-based biomedicine by rationally integrating material chemistry and theranostic nanomedicine with clinical US-based biomedicine.

  5. Plasma chemistry for inorganic materials

    NASA Technical Reports Server (NTRS)

    Matsumoto, O.

    1980-01-01

    Practical application of plasma chemistry to the development of inorganic materials using both low temperature and warm plasmas are summarized. Topics cover: the surface nitrification and oxidation of metals; chemical vapor deposition; formation of minute oxide particles; the composition of oxides from chloride vapor; the composition of carbides and nitrides; freezing high temperature phases by plasma arc welding and plasma jet; use of plasma in the development of a substitute for petroleum; the production of silicon for use in solar cell batteries; and insulating the inner surface of nuclear fusion reactor walls.

  6. Symposium on high temperature and materials chemistry

    SciTech Connect

    Not Available

    1989-10-01

    This volume contains the written proceedings of the Symposium on High Temperature and Materials Chemistry held in Berkeley, California on October 24--25, 1989. The Symposium was sponsored by the Materials and Chemical Sciences Division of Lawrence Berkeley Laboratory and by the College of Chemistry of the University of California at Berkeley to discuss directions, trends, and accomplishments in the field of high temperature and materials chemistry. Its purpose was to provide a snapshot of high temperature and materials chemistry and, in so doing, to define status and directions.

  7. The Chemistry of Modern Dental Filling Materials.

    ERIC Educational Resources Information Center

    Nicholson, John W.; Anstice, H. Mary

    1999-01-01

    Discusses materials used by dentists to restore teeth after decay has been removed. Shows how dental-material science is an interdisciplinary field in which chemistry plays a major part. Reviews the many developments polymer chemistry has contributed to the field of dental fillings. (CCM)

  8. Strategic thinking in chemistry and materials

    SciTech Connect

    1995-11-01

    Science and technology challenges facing the Chemistry and Materials program relate to the fundamental problem of addressing the critical needs to improve our understanding of how nuclear weapons function and age, while experiencing increased pressures to compensate for a decreasing technology base. Chemistry and materials expertise is an enabling capability embedded within every aspect of nuclear weapons design, testing, production, surveillance and dismantlement. Requirements to capture an enduring chemistry and materials technology base from throughout the integrated contractor complex have promoted a highly visible obligation on the weapons research and development program. The only successful response to this challenge must come from direct improvements in effectiveness and efficiency accomplished through improved understanding. Strategic thinking has generated the following three overarching focus areas for the chemistry and materials competency: As-built Materials Characterization and Performance; Materials Aging; and, Materials Synthesis and Processing.

  9. Engineering Two-dimensional Materials Surface Chemistry.

    PubMed

    Shih, Chih-Jen

    2016-11-30

    This account reviews our recent research activities and achievements in the field of two-dimensional (2D) materials surface chemistry. 2D materials are atomically thin, so that carriers are less-restricted to move in the in-plane direction, whereas the out-of-plain motion is quantum-confined. Semiconductor quantum wells and graphene are two well-known examples. Applications of 2D materials in optoelectronics, surface modification, and complex materials must overcome engineering challenges associated with understanding and engineering surface chemistry of 2D materials, which essentially bridge multiscale physical phenomena. In my research group, we understand and engineer broad aspects of chemistry and physics at nanomaterials surfaces for advancing nanomaterials-based technologies. The three main topics covered in this account are as follows: i) colloidal synthesis of stacking-controlled 2D materials, ii) wetting properties of 2D materials, and iii) engineering electronic transport at 2D materials-semiconductor interfaces.

  10. Visualizing materials chemistry at atomic resolution.

    PubMed

    Sanchez, Sergio I; Small, Matthew W; Sivaramakrishnan, Shankar; Wen, Jian-guo; Zuo, Jian-Min; Nuzzo, Ralph G

    2010-04-01

    Analytical electron microscopy--empowered by advances in electron optics and detectors--is poised to radically transform our understanding of the complex phenomena arising from atomic and electronic structure in materials chemistry. (To listen to a podcast about this article, please go to the Analytical Chemistry multimedia page at pubs.acs.org/page/ancham/audio/index.html.).

  11. A materials informatics approach for crystal chemistry

    NASA Astrophysics Data System (ADS)

    Kong, Chang Sun

    This thesis addresses one of the fundamental questions in materials crystal chemistry, namely why do atoms arrange themselves in the way they do? The ability to broadly design and predict new phases [i.e. crystal structures] can be partly met using concepts that employ phase homologies. Homologous series of compounds are those that seem chemically diverse but can be expressed in terms of a mathematical formula that is capable of producing each chemical member in that crystal structure. A well-established strategy to help discover new compounds -- or at least to try to develop chemical design strategies for discovery -- is to search, organize and classify homologous compounds from known data. These classification schemes are developed with the hope that they can provide sufficient insight to help us forecast with some certainty, specific new phases or compounds. Yet, while the classification schemes (over a dozen have been reported in the last 50 years) have proved to be instructive, mostly in hindsight, but they have had limited impact, if at all, on the a priori design of materials chemistry. The aim of this research project is to develop a totally new approach to the study of chemical complexity in materials science using the tools of information theory and data science, which link diverse and high dimensional data derived from physical modeling and experiments. A very large scale binary AB2 crystallographic database is used as a data platform to develop a new data mining/informatics protocol based on high dimensional recursive partitioning schemes coupled to information theoretic measures to: (1) Identify which type of structure prototype is preferred over another for a given chemistry of compound; (2) discover new classification schemes of structure/chemistry/property relationships that classical homologies do not detect and finally we; (3) Extract and organize the underlying design rules for the formation of a given structure by quantitatively assessing the

  12. Chemistry and Materials Science Strategic Plan

    SciTech Connect

    Rhodie, K B; Mailhiot, C; Eaglesham, D; Hartmann-Siantar, C L; Turpin, L S; Allen, P G

    2004-04-21

    Lawrence Livermore National Laboratory's mission is as clear today as it was in 1952 when the Laboratory was founded--to ensure our country's national security and the safety and reliability of its nuclear deterrent. As a laboratory pursuing applied science in the national interest, we strive to accomplish our mission through excellence in science and technology. We do this while developing and implementing sound and robust business practices in an environment that emphasizes security and ensures our safety and the safety of the community around us. Our mission as a directorate derives directly from the Laboratory's charter. When I accepted the assignment of Associate Director for Chemistry and Materials Science (CMS), I talked to you about the need for strategic balance and excellence in all our endeavors. We also discussed how to take the directorate to the next level. The long-range CMS strategic plan presented here was developed with this purpose in mind. It also aligns with the Lab's institutional long-range science and technology plan and its 10-year facilities and infrastructure site plan. The plan is aimed at ensuring that we fulfill our directorate's two governing principles: (1) delivering on our commitments to Laboratory programs and sponsors, and (2) anticipating change and capitalizing on opportunities through innovation in science and technology. This will require us to attain a new level of creativity, agility, and flexibility as we move forward. Moreover, a new level of engagement in partnerships with other directorates across the Laboratory as well as with universities and other national labs will also be required. The group of managers and staff that I chartered to build a strategic plan identified four organizing themes that define our directorate's work and unite our staff with a set of common goals. The plan presented here explains how we will proceed in each of these four theme areas: (1) Materials properties and performance under extreme

  13. Medicinal Chemistry Perspective of Fused Isoxazole Derivatives.

    PubMed

    Barmade, Mahesh A; Murumkar, Prashant R; Sharma, Mayank Kumar; Yadav, Mange Ram

    2016-01-01

    Nitrogen containing heterocyclic rings with an oxygen atom is considered as one of the best combination in medicinal chemistry due to their diversified biological activities. Isoxazole, a five membered heterocyclic azole ring is found in naturally occuring ibetonic acid along with some of the marketed drugs such as valdecoxib, flucloxacillin, cloxacillin, dicloxacillin, and danazol. It is also significant for showing antipsychotic activity in risperidone and anticonvulsant activity in zonisamide, the marketed drugs. This review article covers research articles reported till date covering biological activity along with SAR of fused isoxazole derivatives.

  14. High Energy Density Material Chemistry

    DTIC Science & Technology

    2006-11-05

    A, 107, 6638 (2003), H. M. Netzloff, M. S. Gordon , K. 0. Christe, W. W. Wilson, A. Vij, V. Vij, and J. A. Boatz. (16) "Quantitative Measure for the...Instability of N 5+N3 -," J. Am. Chem. Soc., 126, 834 (2004), D. A. Dixon, D. Feller , K. 0. Christe, W. W. Wilson, A. Vij, V. Vij, H. D. B. Jenkins, R. M. Olson...and M. S. Gordon . (19) "Polyazide Chemistry. Preparation and Characterization of Te(N3)4 and [P(C6 H5 )412 [Te(N 3)6]," Angew. Chem. Int. Ed. Engl

  15. Materials chemistry: Cooperative carbon capture

    NASA Astrophysics Data System (ADS)

    Cooper, Andrew I.

    2015-03-01

    Enzymes bind carbon dioxide from the atmosphere in a highly precise way, whereas synthetic materials just passively adsorb it. Or do they? A study of compounds called metal-organic frameworks now challenges this picture. See Article p.303

  16. Physics and Chemistry of Earth Materials

    NASA Astrophysics Data System (ADS)

    Navrotsky, Alexandra

    1994-11-01

    Stressing the fundamental solid state behavior of minerals, and emphasizing both theory and experiment, this text surveys the physics and chemistry of earth materials. The author begins with a systematic tour of crystal chemistry of both simple and complex structures (with completely new structural drawings) and discusses how to obtain structural and thermodynamic information experimentally. Dr. Navrotsky also reviews the quantitative concepts of chemical bonding--band theory, molecular orbit and ionic models. She then covers physical properties and relates microscopic features to macroscopic thermodynamic behavior and treats high pressure phase transitions, amorphous materials and solid state reactions. The author concludes with a look at the interface between mineral physics and materials science. Highly illustrated throughout, this book fills the gap between undergraduate texts and specialized review volumes and is appropriate for students and researchers in earth science and materials science.

  17. Chemistry and materials science research report

    SciTech Connect

    Not Available

    1990-05-31

    The research reported here in summary form was conducted under the auspices of Weapons-Supporting Research (WSR) and Institutional Research and Development (IR D). The period covered is the first half of FY90. The results reported here are for work in progress; thus, they may be preliminary, fragmentary, or incomplete. Research in the following areas are briefly described: energetic materials, tritium, high-Tc superconductors, interfaces, adhesion, bonding, fundamental aspects of metal processing, plutonium, synchrotron-radiation-based materials science, photocatalysis on doped aerogels, laser-induced chemistry, laser-produced molecular plasmas, chemistry of defects, dta equipment development, electronic structure study of the thermodynamic and mechanical properties of Al-Li Alloys, and the structure-property link in sub-nanometer materials.

  18. Calcifying tissue regeneration via biomimetic materials chemistry.

    PubMed

    Green, David W; Goto, Tazuko K; Kim, Kye-Seong; Jung, Han-Sung

    2014-12-06

    Materials chemistry is making a fundamental impact in regenerative sciences providing many platforms for tissue development. However, there is a surprising paucity of replacements that accurately mimic the structure and function of the structural fabric of tissues or promote faithful tissue reconstruction. Methodologies in biomimetic materials chemistry have shown promise in replicating morphologies, architectures and functional building blocks of acellular mineralized tissues dentine, enamel and bone or that can be used to fully regenerate them with integrated cell populations. Biomimetic materials chemistry encompasses the two processes of crystal formation and mineralization of crystals into inorganic formations on organic templates. This review will revisit the successes of biomimetics materials chemistry in regenerative medicine, including coccolithophore simulants able to promote in vivo bone formation. In-depth knowledge of biomineralization throughout evolution informs the biomimetic materials chemist of the most effective techniques for regenerative framework construction exemplified via exploitation of liquid crystals (LCs) and complex self-organizing media. Therefore, a new innovative direction would be to create chemical environments that perform reaction-diffusion exchanges as the basis for building complex biomimetic inorganic structures. This has evolved widely in biology, as have LCs, serving as self-organizing templates in pattern formation of structural biomaterials. For instance, a study is highlighted in which artificially fabricated chiral LCs, made from bacteriophages are transformed into a faithful copy of enamel. While chemical-based strategies are highly promising at creating new biomimetic structures there are limits to the degree of complexity that can be generated. Thus, there may be good reason to implement living or artificial cells in 'morphosynthesis' of complex inorganic constructs. In the future, cellular construction is probably

  19. Calcifying tissue regeneration via biomimetic materials chemistry

    PubMed Central

    Green, David W.; Goto, Tazuko K.; Kim, Kye-Seong; Jung, Han-Sung

    2014-01-01

    Materials chemistry is making a fundamental impact in regenerative sciences providing many platforms for tissue development. However, there is a surprising paucity of replacements that accurately mimic the structure and function of the structural fabric of tissues or promote faithful tissue reconstruction. Methodologies in biomimetic materials chemistry have shown promise in replicating morphologies, architectures and functional building blocks of acellular mineralized tissues dentine, enamel and bone or that can be used to fully regenerate them with integrated cell populations. Biomimetic materials chemistry encompasses the two processes of crystal formation and mineralization of crystals into inorganic formations on organic templates. This review will revisit the successes of biomimetics materials chemistry in regenerative medicine, including coccolithophore simulants able to promote in vivo bone formation. In-depth knowledge of biomineralization throughout evolution informs the biomimetic materials chemist of the most effective techniques for regenerative framework construction exemplified via exploitation of liquid crystals (LCs) and complex self-organizing media. Therefore, a new innovative direction would be to create chemical environments that perform reaction–diffusion exchanges as the basis for building complex biomimetic inorganic structures. This has evolved widely in biology, as have LCs, serving as self-organizing templates in pattern formation of structural biomaterials. For instance, a study is highlighted in which artificially fabricated chiral LCs, made from bacteriophages are transformed into a faithful copy of enamel. While chemical-based strategies are highly promising at creating new biomimetic structures there are limits to the degree of complexity that can be generated. Thus, there may be good reason to implement living or artificial cells in ‘morphosynthesis’ of complex inorganic constructs. In the future, cellular construction is

  20. The Chemistry of Modern Dental Filling Materials

    NASA Astrophysics Data System (ADS)

    Nicholson, John W.; Anstice, H. Mary

    1999-11-01

    The chemistry underpinning modern tooth-colored dental fillings is described. Two broad groups of material are covered, the so-called composite resins and the glass-ionomer cements. Composite resins consist of bulky difunctional monomers together with high loadings of powdered inorganic fillers, and they set by addition polymerization. Glass-ionomers consist of aqueous polymeric acids, such as polyacrylic acid, plus basic glass powders. They set by a neutralization reaction, but leave a substantial amount of the glass unreacted, to act as reinforcing filler. Various attempts have been made to combine the attractive properties of these materials, and the different types of hybrids of them are described. The importance of chemistry to this important branch of health care is emphasized.

  1. Flow chemistry meets advanced functional materials.

    PubMed

    Myers, Rebecca M; Fitzpatrick, Daniel E; Turner, Richard M; Ley, Steven V

    2014-09-22

    Flow chemistry and continuous processing techniques are beginning to have a profound impact on the production of functional materials ranging from quantum dots, nanoparticles and metal organic frameworks to polymers and dyes. These techniques provide robust procedures which not only enable accurate control of the product material's properties but they are also ideally suited to conducting experiments on scale. The modular nature of flow and continuous processing equipment rapidly facilitates reaction optimisation and variation in function of the products. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Shock-induced chemistry in organic materials

    SciTech Connect

    Dattelbaum, Dana M; Sheffield, Steve; Engelke, Ray; Manner, Virginia; Chellappa, Raja; Yoo, Choong - Shik

    2011-01-20

    The combined 'extreme' environments of high pressure, temperature, and strain rates, encountered under shock loading, offer enormous potential for the discovery of new paradigms in chemical reactivity not possible under more benign conditions. All organic materials are expected to react under these conditions, yet we currently understand very little about the first bond-breaking steps behind the shock front, such as in the shock initiation of explosives, or shock-induced reactivity of other relevant materials. Here, I will present recent experimental results of shock-induced chemistry in a variety of organic materials under sustained shock conditions. A comparison between the reactivity of different structures is given, and a perspective on the kinetics of reaction completion under shock drives.

  3. The chemistry and biology of organic guanidine derivatives.

    PubMed

    Berlinck, Roberto G S; Trindade-Silva, Amaro E; Santos, Mario F C

    2012-12-01

    The chemistry and biology of organic natural guanidines are reviewed, including the isolation, structure determination, synthesis, biosynthesis and biological activities of alkaloids, non-ribosomal peptides, guanidine-bearing terpenes, polyketides and shikimic acid derivatives from natural sources.

  4. Application of Chemistry in Materials Research at NASA GRC

    NASA Technical Reports Server (NTRS)

    Kavandi, Janet L.

    2016-01-01

    Overview of NASA GRC Materials Development. New materials enabled by new chemistries offering unique properties and chemical processing techniques. Durability of materials in harsh environments requires understanding and modeling of chemical interaction of materials with the environment.

  5. Hole injection/transport materials derived from Heck and sol-gel chemistry for application in solution-processed organic electronic devices.

    PubMed

    Lim, Younhee; Park, Young-Seo; Kang, Yerang; Jang, Do Young; Kim, Joo Hyun; Kim, Jang-Joo; Sellinger, Alan; Yoon, Do Y

    2011-02-09

    An organosilicate polymer, based on N,N'-diphenyl-N,N'-bis(4-((E)-2-(triethoxysilyl)vinyl)phenyl)biphenyl-4,4'-diamine (TEVS-TPD) with extended conjugation between the Si atom and the aromatic amine, was prepared under mild conditions via sequential Heck and sol-gel chemistry and used as an alternative to poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), the most widely used planarizing hole injection/transport layer in solution-processed organic electronic devices. Spin-coating TEVS-TPD polymer solutions yield defect-free, uniform, thin films with excellent adhesion to the ITO electrode. Upon thermal cross-linking at 180 °C, the cross-linked polymer exhibits excellent solvent resistance and electrochemical stability. Solution-processed organic light emitting diode (OLED) devices using iridium-based triplet emitting layers and cross-linked TEVS-TPD films as a hole injection/transport layer show significantly improved performance including lower leakage current, lower turn-on voltage, higher luminance, and stability at high current density, as compared to the control device prepared with PEDOT:PSS.

  6. Hazardous Materials Chemistry for the Non-Chemist. Second Edition.

    ERIC Educational Resources Information Center

    Wray, Thomas K.; Enholm, Eric J.

    This book provides a basic introduction for the student to hazardous materials chemistry. Coverage of chemistry, rather than non-chemical hazards, is particularly stressed on a level which the layman can understand. Basic terminology is emphasized at all levels, as are simple chemistry symbols, in order to provide the student with an introductory…

  7. Polyoxometalates: from inorganic chemistry to materials science.

    PubMed

    Casañ-Pastor, Nieves; Gómez-Romero, Pedro

    2004-05-01

    Polyoxometalates have been traditionally the subject of study of molecular inorganic chemistry. Yet, these polynuclear molecules, reminiscent of oxide clusters, present a wide range of structures and with them ideal frameworks for the deployment of a plethora of useful magnetic, electroionic, catalytic, bioactive and photochemical properties. With this in mind, a new trend towards the application of these remarkable species in materials science is beginning to develop. In this review we analyze this trend and discuss two main lines of thought for the application of polyoxometalates as materials. On the one hand, there is their use as clusters with inherently useful properties on themselves, a line which has produced fundamental studies of their magnetic, electronic or photoelectrochemical properties and has shown these clusters as models for quantum-sized oxides. On the other hand, the encapsulation or integration of polyoxometalates into organic, polymeric or inorganic matrices or substrates opens a whole new field within the area of hybrid materials for harnessing the multifunctional properties of these versatile species in a wide variety of applications, ranging from catalysis to energy storage to biomedicine.

  8. Quantum chemistry study of dielectric materials deposition

    NASA Astrophysics Data System (ADS)

    Widjaja, Yuniarto

    The drive to continually decrease the device dimensions of integrated circuits in the microelectronics industry requires that deposited films approach subnanometer thicknesses. Hence, a fundamental understanding of the physics and chemistry of film deposition is important to obtain better control of the properties of the deposited film. We use ab initio quantum chemistry calculations to explore chemical reactions at the atomic level. Important thermodynamic and kinetic parameters are then obtained, which can then be used as inputs in constructing first-principles based reactor models. Studies of new systems for which data are not available can be conducted as well. In this dissertation, we use quantum chemistry simulations to study the deposition of gate dielectrics for metal-oxide-semiconductor (MOS) devices. The focus of this study is on heterogeneous reactions between gaseous precursors and solid surfaces. Adsorbate-surface interactions introduce additional degrees of complexity compared to the corresponding gas-phase or solid-state reactions. The applicability and accuracy of cluster approximations to represent solid surfaces are first investigated. The majority of our results are obtained using B3LYP density functional theory (DFT). The structures of reactants, products, and transition states are obtained, followed by calculations of thermochemical and kinetic properties. Whenever experimental data are available, qualitative and/or quantitative comparisons are drawn. Atomistic mechanisms and the energetics of several reactions leading to the deposition of SiO2, Si3N4, and potential new high-kappa materials such as ZrO2, HfO2, and Al 2O3 have been explored in this dissertation. Competing reaction pathways are explored for each of the deposition reactions studied. For example, the potential energy surface (PES) for ZrO2 ALD shows that the reactions proceed through a trapping-mediated mechanism, which results in a competition between desorption and decomposition

  9. Materials: Bringing Relevance to Chemistry and Physics Education

    NASA Astrophysics Data System (ADS)

    Whittingham, M. Stanley

    1997-03-01

    In 1988 Binghamton started to integrate materials throughout the "chemistry" curriculum. A one semester general chemistry course, that is required of physics, engineering and geology majors was first restructured so that the middle one-third of the course emphasized materials, both inorganic and organic (NSF 90-60). It's aim was to involve students in today's science in both lecture and

  10. Introduction of Materials Science Through Solid State Chemistry.

    ERIC Educational Resources Information Center

    Mueller, William M.

    Presented is a report of a program of the American Society for Metals, designed to introduce materials science principles via solid state chemistry into high school chemistry courses. At the time of the inception of this program in the mid-sixties, it was felt that high school students were not being adequately exposed to career opportunities in…

  11. Quantum Dots: An Experiment for Physical or Materials Chemistry

    ERIC Educational Resources Information Center

    Winkler, L. D.; Arceo, J. F.; Hughes, W. C.; DeGraff, B. A.; Augustine, B. H.

    2005-01-01

    An experiment is conducted for obtaining quantum dots for physical or materials chemistry. This experiment serves to both reinforce the basic concept of quantum confinement and providing a useful bridge between the molecular and solid-state world.

  12. Quantum Dots: An Experiment for Physical or Materials Chemistry

    ERIC Educational Resources Information Center

    Winkler, L. D.; Arceo, J. F.; Hughes, W. C.; DeGraff, B. A.; Augustine, B. H.

    2005-01-01

    An experiment is conducted for obtaining quantum dots for physical or materials chemistry. This experiment serves to both reinforce the basic concept of quantum confinement and providing a useful bridge between the molecular and solid-state world.

  13. Materials derived from biomass/biodegradable materials.

    PubMed Central

    Luzier, W D

    1992-01-01

    Interest in biodegradable plastics made from renewable resources has increased significantly in recent years. PHBV (polyhydroxybutyrate-polyhydroxyvalerate) copolymers are good examples of this type of materials. This paper provides an overview of the manufacturing process, properties, biodegradability, and application/commercial issues associated with PHBV copolymers. They are naturally produced by bacteria from agricultural raw materials, and they can be processed to make a variety of useful products, where their biodegradability and naturalness are quite beneficial. PHBV copolymers are still in the first stage of commercialization. But they are presented in this paper as an example of how new technology can help meet society's needs for plastics and a clean environment. Images PMID:1736301

  14. Structures and Crystal Chemistry of Layered Materials

    NASA Astrophysics Data System (ADS)

    Partin, Daniel Edward

    The crystal chemistry of several layered materials has been explored using a variety of methods, with an emphasis on their structural aspects. In the second part of this work, the structure of several copper oxides that are of significance to the study of superconductors are described. The crystal structures of MgCl_2 and CdCl_2 have been refined using powder X-ray diffraction data. They have the space group Roverline{3}m. For magnesium chloride the unit cell constants are a = 3.6363(1) A, c = 17.6663(5) A. For cadmium chloride they are a = 3.8459(1) A, c = 17.4931(4) A. The structures and their relationship to that of fluorite are discussed within the framework of a Born-Mayer model. The crystal structure of Mg(OD)_2 has been refined from time-of flight (TOF) neutron diffraction data and found to be trigonal, Poverline {3}m1, a = 3.1455(1) A, c = 4.7646(3) A. The data were collected at 305 K. The O-D bond length is 0.937 (1) A (corrected for "riding" motion 0.948 A). An infrared/Raman study of Mg(OH)_2 was conducted in a diamond anvil cell in the pressure range from room pressure up to 7 Gpa. For layered crystals, it was found that as the internally fixed layers are moved apart the Madelung energy of the system becomes constant after a very short distance, although not necessarily that of the given crystal's energy at ambient conditions. The crystal structure of Sr(OD)_2 has been refined from time-of-flight neutron diffraction data and the deuterium positions found. Strontium deuteroxide crystallizes in the space group Pnma, with the unit cell constants of a = 9.8269(5) A, b = 3.9051(2) A, and c = 6.0733(3) A. The crystal structures of SrCuO_2 and Sr_2CuO_3 have been refined by time-of-flight neutron diffraction. For SrCuO_2 the space group is Cmcm, a = 3.57002(2), b = 16.32268(8), c = 3.91100(2); for Sr _2CuO_3 the space group is Immm, a = 3.49900(5), b = 12.7009(2), c = 3.91120(5). In both structures the strontium atoms are coordinated by seven oxygen atoms

  15. Materials science: Chemistry and physics happily wed

    NASA Astrophysics Data System (ADS)

    Fiete, Gregory A.

    2017-07-01

    A major advance in the quantum theory of solids allows materials to be identified whose electronic states have a non-trivial topology. Such materials could have many computing and electronics applications. See Article p.298

  16. Chemistry of vaporization of refractory materials

    NASA Technical Reports Server (NTRS)

    Gilles, P. W.

    1975-01-01

    A discussion is given of the principles of physical chemistry important in vaporization studies, notably the concepts of equilibrium, phase behavior, thermodynamics, solid solution, and kinetics. The important factors influencing equilibrium vaporization phenomena are discussed and illustrated. A proper course of a vaporization study consisting of 9 stages is proposed. The important experimental techniques of Knudsen effusion, Langmuir vaporization and mass spectrometry are discussed. The principles, the factors, the course of a study and the experimental techniques and procedures are illustrated by recent work on the Ti-O system.

  17. Chemistry of vaporization of refractory materials

    NASA Technical Reports Server (NTRS)

    Gilles, P. W.

    1975-01-01

    A discussion is given of the principles of physical chemistry important in vaporization studies, notably the concepts of equilibrium, phase behavior, thermodynamics, solid solution, and kinetics. The important factors influencing equilibrium vaporization phenomena are discussed and illustrated. A proper course of a vaporization study consisting of 9 stages is proposed. The important experimental techniques of Knudsen effusion, Langmuir vaporization and mass spectrometry are discussed. The principles, the factors, the course of a study and the experimental techniques and procedures are illustrated by recent work on the Ti-O system.

  18. Chemistry-Materials Laboratory Project Book, 1979-80.

    ERIC Educational Resources Information Center

    Connecticut State Dept. of Education, Hartford. Bureau of Vocational-Technical Schools.

    This Chemistry-Materials Laboratory Project Book, assembled through a survey of science instructors in vocational-technical schools in Connecticut, is intended to meet a variety of needs. It can serve as an idea book, with the instructor taking from it as needed and adding or substituting material related to class interests; as a guide book for…

  19. Chemistry-Materials Laboratory Project Book, 1979-80.

    ERIC Educational Resources Information Center

    Connecticut State Dept. of Education, Hartford. Bureau of Vocational-Technical Schools.

    This Chemistry-Materials Laboratory Project Book, assembled through a survey of science instructors in vocational-technical schools in Connecticut, is intended to meet a variety of needs. It can serve as an idea book, with the instructor taking from it as needed and adding or substituting material related to class interests; as a guide book for…

  20. Derivation of plutonium-239 materials disposition categories

    SciTech Connect

    Brough, W.G.

    1995-04-27

    At this time, the Office of Fissile Materials Disposition within the DOE, is assessing alternatives for the disposition of excess fissile materials. To facilitate the assessment, the Plutonium-Bearing Materials Feed Report for the DOE Fissile Materials Disposition Program Alternatives report was written. The development of the material categories and the derivation of the inventory quantities associated with those categories is documented in this report.

  1. Polymer-Derived Boron Nitride: A Review on the Chemistry, Shaping and Ceramic Conversion of Borazine Derivatives

    PubMed Central

    Bernard, Samuel; Miele, Philippe

    2014-01-01

    Boron nitride (BN) is a III-V compound which is the focus of important research since its discovery in the early 19th century. BN is electronic to carbon and thus, in the same way that carbon exists as graphite, BN exists in the hexagonal phase. The latter offers an unusual combination of properties that cannot be found in any other ceramics. However, these properties closely depend on the synthesis processes. This review states the recent developments in the preparation of BN through the chemistry, shaping and ceramic conversion of borazine derivatives. This concept denoted as Polymer-Derived Ceramics (PDCs) route allows tailoring the chemistry of precursors to elaborate complex BN shapes which cannot be obtained by conventional process. The effect of the chemistry of the molecular precursors, i.e., borazine and trichloroborazine, and their polymeric derivatives i.e., polyborazylene and poly[tri(methylamino)borazine], in which the specific functional groups and structural motifs determine the shaping potential by conventional liquid-phase process and plastic-forming techniques is discussed. Nanotubes, nano-fibers, coatings, monoliths and fiber-reinforced matrix composites are especially described. This leads to materials which are of significant engineering interest. PMID:28788257

  2. Chemistry of electronic ceramic materials. Proceedings of the International Conference on the Chemistry of Electronic Ceramic Materials

    NASA Technical Reports Server (NTRS)

    Davies, P. K.; Roth, R. S.

    1991-01-01

    The conference was held at Jackson Hole, Wyoming from August 17 to 22, 1990, and in an attempt to maximize the development of this rapidly moving, multidisciplinary field, this conference brought together major national and international researchers to bridge the gap between those primarily interested in the pure chemistry of inorganic solids and those interested in the physical and electronic properties of ceramics. With the many major discoveries that have occurred over the last decade, one of the goals of this meeting was to evaluate the current understanding of the chemistry of electronic ceramic materials, and to assess the state of a field that has become one of the most important areas of advanced materials research. The topics covered include: crystal chemistry; dielectric ceramics; low temperature synthesis and characterization; solid state synthesis and characterization; surface chemistry; superconductors; theory and modeling.

  3. Parametric distributions of regional lake chemistry: Fitted and derived

    SciTech Connect

    Small, M.J.; Sutton, M.C.; Milke, M.W. )

    1988-02-01

    Parametric probability distribution functions are determined for regional lake chemistry in four subregions of the Eastern Lake Survey (ELS) of the US EPA National Surface Water Survey. The subregions are the Adirondacks, northeastern Minnesota, northcentral Wisconsin, and the Southern Blue Ridge Province. ANC data are fit with a three-parameter lognormal distribution, and the distributions of pH and total base cations are derived from physically based relationships estimated for each region. The parametric distribution functions provide very good representations of observed data in each area, with the exception of northcentral Wisconsin, where bimodal ANC and base cation distributions are observed, suggesting the need for a mixture of distributions. The derived distributions of pH allow for interregional comparison, with unimodal pH distributions in unacidified areas and bimodal pH distributions in regions impacted by acid deposition. Future research of regional variations in water chemistry is proposed in the context of the correlation structure of large-scale spatial variations of soil and geologic properties.

  4. Analytical chemistry at the interface between materials science and biology

    NASA Astrophysics Data System (ADS)

    O'Brien, Janese Christine

    This work describes several research efforts that lie at the new interfaces between analytical chemistry and other disciplines, namely materials science and biology. In the materials science realm, the search for new materials that may have useful or unique chromatographic properties motivated the synthesis and characterization of electrically conductive sol-gels. In the biology realm, the search for new surface fabrication schemes that would permit or even improve the detection of specific biological reactions motivated the design of miniaturized biological arrays. Collectively, this work represents some of analytical chemistry's newest forays into these disciplines. This dissertation is divided into six chapters. Chapter 1 is an introductory chapter that provides background information pertinent to several key aspects of the work contained in this dissertation. Chapter 2 describes the synthesis and characterization of electrically conductive sol-gels derived from the acid-catalyzed hydrolysis of a vanadium alkoxide. Specifically, this chapter describes our attempts to increase the conductivity of vanadium sol-gels by optimizing the acidic and drying conditions used during synthesis. Chapter 3 reports the construction of novel antigenic immunosensing platforms of increased epitope density using Fab'-SH antibody fragments on gold. Here, X-ray photoelectron spectroscopy (XPS), thin-layer cell (TLC) and confocal fluorescence spectroscopies, and scanning force microscopy (SFM) are employed to characterize the fragment-substrate interaction, to quantify epitope density, and to demonstrate fragment viability and specificity. Chapter 4 presents a novel method for creating and interrogating double-stranded DNA (dsDNA) microarrays suitable for screening protein:dsDNA interactions. Using the restriction enzyme ECoR1, we demonstrate the ability of the atomic force microscope (AFM) to detect changes in topography that result from the enzymatic cleavage of dsDNA microarrays

  5. Aerogel Derived Nanostructured Thermoelectric Materials

    SciTech Connect

    Wendell E Rhine, PI; Dong, Wenting; Greg Caggiano, PM

    2010-10-08

    America’s dependence on foreign sources for fuel represents a economic and security threat for the country. These non renewable resources are depleting, and the effects of pollutants from fuels such as oil are reaching a problematic that affects the global community. Solar concentration power (SCP) production systems offer the opportunity to harness one of the United States’ most under utilized natural resources; sunlight. While commercialization of this technology is increasing, in order to become a significant source of electricity production in the United States the costs of deploying and operating SCP plants must be further reduced. Parabolic Trough SCP technologies are close to meeting energy production cost levels that would raise interest in the technology and help accelerate its adoption as a method to produce a significant portion of the Country’s electric power needs. During this program, Aspen Aerogels will develop a transparent aerogel insulation that can replace the costly vacuum insulation systems that are currently used in parabolic trough designs. During the Phase I program, Aspen Aerogels will optimize the optical and thermal properties of aerogel to meet the needs of this application. These properties will be tested, and the results will be used to model the performance of a parabolic trough HCE system which uses this novel material in place of vacuum. During the Phase II program, Aspen Aerogels will scale up this technology. Together with industry partners, Aspen Aerogels will build and test a prototype Heat Collection Element that is insulated with the novel transparent aerogel material. This new device will find use in parabolic trough SCP applications.

  6. Analytical Chemistry at the Interface Between Materials Science and Biology

    SciTech Connect

    O'Brien, Janese C.

    2000-09-21

    Likedlessentid sciences, anal~cd chetis~continues toreinvent itself. Moving beyond its traditional roles of identification and quantification, analytical chemistry is now expanding its frontiers into areas previously reserved to other disciplines. This work describes several research efforts that lie at the new interfaces between analytical chemistry and two of these disciplines, namely materials science and biology. In the materials science realm, the search for new materials that may have useful or unique chromatographic properties motivated the synthesis and characterization of electrically conductive sol-gels. In the biology realm, the search for new surface fabrication schemes that would permit or even improve the detection of specific biological reactions motivated the design of miniaturized biological arrays. Collectively, this work represents some of analytical chemistry’s newest forays into these disciplines. The introduction section to this dissertation provides a literature review on several of the key aspects of this work. In advance of the materials science discussion, a brief introduction into electrochemically-modulated liquid chromatography (EMLC) and sol-gel chemistry is provided. In advance of the biological discussions, brief overviews of scanning force microscopy (SFM) and the oxidative chemistry used to construct our biological arrays are provided. This section is followed by four chapters, each of which is presented as a separate manuscript, and focuses on work that describes some of our cross-disciplinary efforts within materials science and biology. This dissertation concludes with a general summary and future prospectus.

  7. Hybrid materials chemistry: Spectroscopic studies of molecular materials, nanoscale materials and their combinations

    NASA Astrophysics Data System (ADS)

    Marlatt, Craig W.

    Materials chemistry is a widely-used label within the overall field of chemistry, with a diverse range of possible applications. In this report, two classes of materials are discussed. Host-guest molecular systems that operate under supramolecular principles are examined via Raman spectroscopy and electrochemistry, and a sensing application for such systems is offered in the proof-of-principle detection of nitroaromatic explosives via host-guest binding. Next, metallic nanostructures that have tunable optical properties are synthesized and characterized to demonstrate that tunable nature, and the way such structures might be used for surface-enhanced Raman studies of the previously described host-guest systems is discussed by examining the current literature. Lastly, strategies to couple molecular systems and nanostructure systems are discussed and developed, and speculation on possible applications utilizing these coupled systems is made based on recent literature and the established themes of the research in this report.

  8. Teaching General Chemistry: A Materials Science Companion.

    ERIC Educational Resources Information Center

    Ellis, Arthur B.; And Others

    Many teachers and other educators have expressed a concern regarding the lack of student interest in many of the traditional science courses. To help rectify this problem a collaborative effort among educators and others concerned has led to the development of instructional materials that are more relevant to the lives of students. This document…

  9. Teaching General Chemistry: A Materials Science Companion.

    ERIC Educational Resources Information Center

    Ellis, Arthur B.; And Others

    Many teachers and other educators have expressed a concern regarding the lack of student interest in many of the traditional science courses. To help rectify this problem a collaborative effort among educators and others concerned has led to the development of instructional materials that are more relevant to the lives of students. This document…

  10. The Chemistry of Ultra-Radiopure Materials

    SciTech Connect

    Miley, Harry S.; Aalseth, Craig E.; Day, Anthony R.; Farmer, Orville T.; Fast, Jim E.; Hoppe, Eric W.; Hossbach, Todd W.; Litke, Kevin E.; McIntyre, Justin I.; Miller, Erin A.; Seifert, Allen; Warren, Glen A.

    2007-11-15

    Ultra-pure materials are needed for the construction of the next generation of ultra-low level radiation detectors. These detectors are used for environmental research as well as rare nuclear decay experiments, e.g. probing the effective mass and character of the neutrino. Unfortunately, radioactive isotopes are found in most construction materials, either primordial isotopes, activation/spallation products from cosmic-ray exposure, or surface deposition of dust or radon progeny. Copper is an ideal candidate material for these applications. High-purity copper is commercially available and, when even greater radiopurity is needed, additional electrochemical purification can be combined with the final construction step, resulting in “electroformed” copper of extreme purity. Copper also offers desirable thermal, mechanical, and electrical properties. To bridge the gap between commercially-available high purity copper and the most stringent requirements of next-generation low-background experiments, a method of additional chemical purification is being developed based on well-known copper electrochemistry. This method is complemented with the co-development of surface cleaning techniques and more sensitive assay for both surface and bulk contamination. Developments in the electroplating of copper, surface cleaning, assay of U and Th in the bulk copper, and residual surface contamination will be discussed relative to goals of less than 1 microBq/kg Th.

  11. Surface chemistry and catalysis confined under two-dimensional materials.

    PubMed

    Fu, Qiang; Bao, Xinhe

    2016-10-07

    Two-dimensional (2D) materials are characterised by their strong intraplanar bonding but weak interplanar interaction. Interfaces between neighboring 2D layers or between 2D overlayers and substrate surfaces provide intriguing confined spaces for chemical processes, which have stimulated a new area of "chemistry under 2D cover". In particular, well-defined 2D material overlayers such as graphene, hexagonal boron nitride, and transition metal dichalcogenides have been deposited on solid surfaces, which can be used as model systems to understand the new chemistry. In the present review, we first show that many atoms and molecules can intercalate ultrathin 2D materials supported on solid surfaces and the space under the 2D overlayers has been regarded as a 2D nanocontainer. Moreover, chemical reactions such as catalytic reactions, surface adlayer growth, chemical vapor deposition, and electrochemical reactions occur in the 2D confined spaces, which further act as 2D nanoreactors. It has been demonstrated that surface chemistry and catalysis are strongly modulated by the 2D covers, resulting in weakened molecule adsorption and enhanced surface reactions. Finally, we conclude that the confinement effect of the 2D cover leads to new chemistry in a small space, such as "catalysis under cover" and "electrochemistry under cover". These new concepts enable us to design advanced nanocatalysts encapsulated with 2D material shells which may present improved performance in many important processes of heterogeneous catalysis, electrochemistry, and energy conversion.

  12. Chemistry with Inexpensive Materials: Spray Bottles and Plastic Bags.

    ERIC Educational Resources Information Center

    Zoltewicz, Susan

    1993-01-01

    Presents eight chemistry activities that are interesting and involve simple, easily available materials. Topics include mystery writing, valentine hearts, flame tests, evaporation race, buoyancy versus mass, determination of relative masses of gases, mole sample container, and cold and hot packs. (DDR)

  13. Design Guidelines for Digital Learning Material for Food Chemistry Education.

    ERIC Educational Resources Information Center

    Diederen, Julia; Gruppen, Harry; Voragen, Alphons G. J.; Hartog, Rob; Mulder, Martin; Biemans, Harm

    This paper describes the first stage of a 4-year research project on the design, development and use of Web-based digital learning material for food chemistry education. The paper discusses design guidelines, based on principles that were selected from theories on learning and instruction, and illustrates in detail how these guidelines were used…

  14. Chemistry with Inexpensive Materials: Spray Bottles and Plastic Bags.

    ERIC Educational Resources Information Center

    Zoltewicz, Susan

    1993-01-01

    Presents eight chemistry activities that are interesting and involve simple, easily available materials. Topics include mystery writing, valentine hearts, flame tests, evaporation race, buoyancy versus mass, determination of relative masses of gases, mole sample container, and cold and hot packs. (DDR)

  15. Chemistry and Materials Science, 1990--1991. [Second annual report

    SciTech Connect

    Sugihara, T.T.; Bruner, J.M.; McElroy, L.A.

    1991-12-31

    This 2-year (FY 1990-91) contains 49 technical articles in ten sections: research sampler, metals and alloys, energetic materials, chemistry and physics of advanced materials, bonding and reactions at surfaces and interfaces, superconductivity, energy R and D, waste processing and management, characterization and analysis, and facilities and instrumentation. Two more sections list department personnel, their publications etc., consultants, and summary of department budgets. The articles are processed separately for the data base. (DLC)

  16. Prospective Symbiosis of Green Chemistry and Energetic Materials.

    PubMed

    Kuchurov, Ilya V; Zharkov, Mikhail N; Fershtat, Leonid L; Makhova, Nina N; Zlotin, Sergey G

    2017-07-06

    A global increase in environmental pollution demands the development of new "cleaner" chemical processes. Among urgent improvements, the replacement of traditional hydrocarbon-derived toxic organic solvents with neoteric solvents less harmful for the environment is one of the most vital issues. As a result of the favorable combination of their unique properties, ionic liquids (ILs), dense gases, and supercritical fluids (SCFs) have gained considerable attention as suitable green chemistry media for the preparation and modification of important chemical compounds and materials. In particular, they have a significant potential in a specific and very important area of research associated with the manufacture and processing of high-energy materials (HEMs). These large-scale manufacturing processes, in which hazardous chemicals and extreme conditions are used, produce a huge amount of hard-to-dispose-of waste. Furthermore, they are risky to staff, and any improvements that would reduce the fire and explosion risks of the corresponding processes are highly desirable. In this Review, useful applications of almost nonflammable ILs, dense gases, and SCFs (first of all, CO2 ) for nitration and other reactions used for manufacturing HEMs are considered. Recent advances in the field of energetic (oxygen-balanced and hypergolic) ILs are summarized. Significant attention is paid to the SCF-based micronization techniques, which improve the energetic performance of HEMs through an efficient control of the morphology and particle size distribution of the HEM fine particles, and to useful applications of SCFs in HEM processing that makes them less hazardous. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Expandable-graphite-derived graphene for next-generation battery chemistries

    NASA Astrophysics Data System (ADS)

    Zu, Chenxi; Li, Longjun; Qie, Long; Manthiram, Arumugam

    2015-06-01

    Lithium-sulfur and lithium-air batteries offer theoretical energy densities an order of magnitude higher than that of current lithium-ion batteries and are considered as promising candidates as the next-generation battery chemistries. For an efficient use of these new battery chemistries, careful selection of suitable electrode materials/structures is critical. Graphene, a unique two-dimensional nanomaterial, with its superior electronic conductivity, mechanical strength, and flexibility has been successfully applied in battery studies. Graphene, even with imperfect layers, will be of great interest to battery industrial applications if the manufacturing cost is reduced. Herein, we demonstrate the application of low-cost graphene sponge/sheets derived from expandable graphite in both lithium-sulfur and hybrid lithium-air batteries, respectively, as a cathode conductive matrix to accommodate the soluble polysulfides and as a catalyst for the oxygen reduction reaction. High utilization of active materials and good cycling stability are realized in lithium-sulfur and hybrid lithium-air batteries by employing this low-cost material, demonstrating its promise for use in next-generation battery chemistries.

  18. Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch

    ERIC Educational Resources Information Center

    Ge, Yingbin

    2016-01-01

    Hands-on exercises are designed for undergraduate physical chemistry students to derive two-dimensional quantum chemistry from scratch for the H atom and H[subscript 2] molecule, both in the ground state and excited states. By reducing the mathematical complexity of the traditional quantum chemistry teaching, these exercises can be completed…

  19. Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch

    ERIC Educational Resources Information Center

    Ge, Yingbin

    2016-01-01

    Hands-on exercises are designed for undergraduate physical chemistry students to derive two-dimensional quantum chemistry from scratch for the H atom and H[subscript 2] molecule, both in the ground state and excited states. By reducing the mathematical complexity of the traditional quantum chemistry teaching, these exercises can be completed…

  20. Cytocompatibility of Wood-derived Cellulose Nanofibril Hydrogels with Different Surface Chemistry.

    PubMed

    Rashad, Ahmad; Mustafa, Kamal; Heggset, Ellinor Bœvre; Syverud, Kristin

    2017-03-06

    The current study aims to demonstrate the influence of the surface chemistry of wood-derived cellulose nanofibril (CNF) hydrogels on fibroblasts for tissue engineering applications. TEMPO-mediated oxidation or carboxymethylation pretreatments were employed to produce hydrogels with different surface chemistry. This study demonstrates, firstly, the gelation of CNF with cell culture medium and formation of stable hydrogels with improved rheological properties. Secondly, the response of mouse fibroblasts cultured on the surface of the hydrogels or sandwiched within the materials with respect to cytotoxicity, cell attachment, proliferation, morphology and migration. Indirect cytotoxicity tests showed no toxic effect of either hydrogel. The direct contact with the caroxymethylated hydrogel adversely influenced the morphology of the cells and limited their spreading, while typical morphology and spreading of cells was observed with the TEMPO-oxidized hydrogel. The porous fibrous structure may be a key to cell proliferation and migration in the hydrogels.

  1. Sponge derived bromotyrosines: structural diversity through natural combinatorial chemistry.

    PubMed

    Niemann, Hendrik; Marmann, Andreas; Lin, Wenhan; Proksch, Peter

    2015-01-01

    Sponge derived bromotyrosines are a multifaceted class of marine bioactive compounds that are important for the chemical defense of sponges but also for drug discovery programs as well as for technical applications in the field of antifouling constituents. These compounds, which are mainly accumulated by Verongid sponges, exhibit a diverse range of bioactivities including antibiotic, cytotoxic and antifouling effects. In spite of the simple biogenetic building blocks, which consist only of brominated tyrosine and tyramine units, an impressive diversity of different compounds is obtained through different linkages between these precursors and through structural modifications of the side chains and/or aromatic rings resembling strategies that are known from combinatorial chemistry. As examples for bioactive, structurally divergent bromotyrosines psammaplin A, Aplysina alkaloids featuring aerothionin, aeroplysinin-1 and the dienone, and the bastadins, including the synthetically derived hemibastadin congeners, have been selected for this review. Whereas all of these natural products are believed to be involved in the chemical defense of sponges, some of them may also be of particular relevance to drug discovery due to their interaction with specific molecular targets in eukaryotic cells. These targets involve important enzymes and receptors, such as histone deacetylases (HDAC) and DNA methyltransferases (DNMT), which are inhibited by psammaplin A, as well as ryanodine receptors that are targeted by bastadine type compounds. The hemibastadins such as the synthetically derived dibromohemibastadin are of particular interest due to their antifouling activity. For the latter, a phenoloxidase which catalyzes the bioglue formation needed for firm attachment of fouling organisms to a given substrate was identified as a molecular target. The Aplysina alkaloids finally provide a vivid example for dynamic wound induced bioconversions of natural products that generate highly

  2. Indoor Chemistry: Materials, Ventilation Systems, and Occupant Activities

    SciTech Connect

    Morrison, G.C.; Corsi, R.L.; Destaillats, H.; Nazaroff, W.W.; Wells, J.R.

    2006-05-01

    Chemical processes taking place in indoor environments can significantly alter the nature and concentrations of pollutants. Exposure to secondary contaminants generated in these reactions needs to be evaluated in association with many aspects of buildings to minimize their impact on occupant health and well-being. Focusing on indoor ozone chemistry, we describe alternatives for improving indoor air quality by controlling chemical changes related to building materials, ventilation systems, and occupant activities.

  3. Nano- and Microstructures in Chemistry, Electrochemistry, and Materials Science

    DTIC Science & Technology

    1989-03-28

    T 1C NANOSTRUCTURE PHYSICS AND FABRICATION E LE C - Department of Chemistry Texas A&M University ~MAR 3 1989 College Station, TX 77843 March 28, 1989... Nanostructures , Microstructures, Ultramicroelectrodes, 19 ABSTRACT (Continue on reverse if necessary and identify by block number) I We have recently become...optical, and materials applications of nanostructure ensembles. We review these applications and the results of our investigations in this paper. 20

  4. Chemistry and Materials Science 2004 Annual Report, Preview Edition

    SciTech Connect

    Shang, S; Diaz de la Rubia, T; Rennie, G

    2005-05-16

    Thriving from change is a constant element at LLNL. Through our commitment to scientific accomplishments, we have met the challenges posed by our evolving missions in 2004. It is the scientific breakthroughs that substantiate our strategic directions. Investments based on our strategic directions are bearing fruit, as illustrated in this preview of the 2004 Annual Report. We describe how our science is built around a strategic plan with four organizing themes: {sm_bullet} Materials properties and performance under extreme conditions {sm_bullet} Chemistry under extreme conditions and chemical engineering in support of national-security programs {sm_bullet} Science supporting national objectives at the intersection of chemistry, materials science, and biology {sm_bullet} Applied nuclear science for human health and national security We are particularly pleased with achievements within the 'intersection of chemistry, materials science, and biology,' an emerging area of science that may reshape the landscape of our national-security mission. CMS continues to have an unambiguous role both as a technology leader and as a partner for all of the four theme areas. We look forward to expanding the frontiers of science and continuing our partnership with the worldwide scientific community, as we firmly respond to the changing environment with agility and flexibility.

  5. Lignin-Derived Advanced Carbon Materials

    SciTech Connect

    Chatterjee, Sabornie; Saito, Tomonori

    2015-11-16

    Lignin is a highly abundant source of renewable carbon that can be considered as a valuable sustainable source of biobased materials. By applying specific pretreatments and manufacturing methods, it has been found that lignin can be converted into a variety of value-added carbon materials. However, the physical and chemical heterogeneities of lignin complicate its use as a feedstock. Herein, we discuss the lignin manufacturing process, the effects of pretreatments and manufacturing methods on the properties of product lignin, and structure–property relationships in various applications of lignin-derived carbon materials, such as carbon fibers, carbon mats, activated carbons, carbon films, and templated carbon.

  6. Materials Chemistry and Performance of Silicone-Based Replicating Compounds.

    SciTech Connect

    Brumbach, Michael T.; Mirabal, Alex James; Kalan, Michael; Trujillo, Ana B; Hale, Kevin

    2014-11-01

    Replicating compounds are used to cast reproductions of surface features on a variety of materials. Replicas allow for quantitative measurements and recordkeeping on parts that may otherwise be difficult to measure or maintain. In this study, the chemistry and replicating capability of several replicating compounds was investigated. Additionally, the residue remaining on material surfaces upon removal of replicas was quantified. Cleaning practices were tested for several different replicating compounds. For all replicating compounds investigated, a thin silicone residue was left by the replica. For some compounds, additional inorganic species could be identified in the residue. Simple solvent cleaning could remove some residue.

  7. Materials, Chemistry, and Simulation for Future Energy Technology.

    PubMed

    Aguey-Zinsou, Kondo-Francois; Wang, Da-Wei; Su, Dang-Sheng

    2015-09-07

    Special Issue: The Future of Energy. The science and engineering of clean energy now is becoming a multidisciplinary area, typically when new materials, chemistry, or mechanisms are met. "Trial and error" is the past. Exploration of new concepts for future clean energy can be accomplished through computer-aided materials design and reaction simulation, thanks to innovations in information technologies. This special issue, a fruit of the Energy Future Conference organized by UNSW Australia, has compiled some excellent examples of such approaches. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Vehicle exhaust treatment using electrical discharge and materials chemistry

    SciTech Connect

    Tonkyn, R.G.; Balmer, M.L.; Barlow, S.E.; Orlando, T.M.; Goulette, D.; Hoard, J.

    1997-12-31

    Current 3-way catalytic converters have proven quite effective at removing NO{sub x} from the exhaust of spark ignition vehicles operating near stoichiometric air-to-fuel ratios. However, diesel engines typically operate at very high air-to-fuel ratios. Under such lean burn conditions current catalytic converters are ineffective for NO{sub x} removal. As a result, considerable effort has been made to develop a viable lean NO{sub x} catalyst. Although some materials have been shown to reduce NO{sub x} under lean burn conditions, none exhibit the necessary activity and stability at the high temperatures and humidities found in typical engine exhaust,. As a result, alternative technologies are being explored in an effort to solve the so-called lean NO{sub x} problem. Packed-bed barrier discharge systems are well suited to take advantage of plasma-surface interactions due to the large number of contaminant surface collisions in the bed. The close proximity of the active surface to transient species produced by the plasma may lead to favorable chemistry at considerably lower temperatures than required by thermal catalysts. The authors present data in this paper illustrating that the identity and surface properties of the packing material can alter the discharge-driven chemistry in synthetic leanburn exhaust mixtures. Results using non-porous glass beads as the packing material suggest the limits of NO{sub x} reduction using purely gas phase discharge chemistry. By comparison, encouraging results are reported for several alternative packing materials.

  9. Tooth-derived bone graft material

    PubMed Central

    Kim, Young-Kyun; Lee, Junho; Kim, Kyung-Wook; Murata, Masaru; Akazawa, Toshiyuki; Mitsugi, Masaharu

    2013-01-01

    With successful extraction of growth factors and bone morphogenic proteins (BMPs) from mammalian teeth, many researchers have supported development of a bone substitute using tooth-derived substances. Some studies have also expanded the potential use of teeth as a carrier for growth factors and stem cells. A broad overview of the published findings with regard to tooth-derived regenerative tissue engineering technique is outlined. Considering more than 100 published papers, our team has developed the protocols and techniques for processing of bone graft material using extracted teeth. Based on current studies and studies that will be needed in the future, we can anticipate development of scaffolds, homogenous and xenogenous tooth bone grafts, and dental restorative materials using extracted teeth. PMID:24471027

  10. Bioactive benzofuran derivatives: moracins A-Z in medicinal chemistry.

    PubMed

    Naik, Ravi; Harmalkar, Dipesh S; Xu, Xuezhen; Jang, Kyusic; Lee, Kyeong

    2015-01-27

    Benzofuran heterocycles are fundamental structural units in a variety of biologically active natural products as well as synthetic materials. Over the time, benzofuran derivatives have attracted many researchers due to the broad scope of their biological activity, which include anticancer, antimicrobial, immunomodulatory, antioxidant and anti-inflammatory properties. Egonol, homoegonol and moracin families are biologically active natural products containing benzofuran heterocycle as basic structural units. This paper focuses on the moracin family (moracin A to Z). Morus, a genus of flowering plants in the family Moraceae, comprises 10-16 species of deciduous trees commonly known as mulberries. The root bark, stem bark and leaves of Morus alba, M. lhou, Morus macroura are the main sources for arylbenzofuran derivatives including the moracins. A large volume of research has been carried out on moracins and their derivatives, which has shown the pharmacological importance of this benzofuran heterocyclic nucleus. In this mini-review, we attempt to highlight the importance of moracins, as they have been a major source for drug development. Herein, we also summarize the current state of the art concerning the synthesis and medicinal use of moracins A-Z.

  11. Chemistry and properties of blends of acetylene terminated materials

    NASA Technical Reports Server (NTRS)

    Connell, John W.; Hergenrother, Paul M.

    1991-01-01

    As part of a NASA program to develop new high temperature/high performance structural materials, the chemistry and properties of acetylene-containing materials and their cured resins are under investigation. The objective of this work is to develop materials that are readily processable (i.e., 200-300 C and about 1.4 MPa or less) and possess usable mechanical properties at temperatures as high as 177 C. An acetylene-terminated aspartimide (ATA) was blended with an equal weight of an acetylene-terminated arylene ether (ATAE) oligomer. The blend was subsequently thermally cured to yield a resin which was evaluated in the form of neat resin moldings, adhesive specimens, and laminates. Adhesive specimens and laminates gave good mechanical properties to temperatures as high as 177 C. In addition, preliminary laminate work is presented on the resin from a blend of a new N-methyl substituted ATA and an ATAE.

  12. Materials Science and Materials Chemistry for Large Scale Electrochemical Energy Storage: From Transportation to Electrical Grid

    SciTech Connect

    Liu, Jun; Zhang, Jiguang; Yang, Zhenguo; Lemmon, John P.; Imhoff, Carl H.; Graff, Gordon L.; Li, Liyu; Hu, Jian Z.; Wang, Chong M.; Xiao, Jie; Xia, Guanguang; Viswanathan, Vilayanur V.; Baskaran, Suresh; Sprenkle, Vincent L.; Li, Xiaolin; Shao, Yuyan; Schwenzer, Birgit

    2013-02-15

    Large-scale electrical energy storage has become more important than ever for reducing fossil energy consumption in transportation and for the widespread deployment of intermittent renewable energy in electric grid. However, significant challenges exist for its applications. Here, the status and challenges are reviewed from the perspective of materials science and materials chemistry in electrochemical energy storage technologies, such as Li-ion batteries, sodium (sulfur and metal halide) batteries, Pb-acid battery, redox flow batteries, and supercapacitors. Perspectives and approaches are introduced for emerging battery designs and new chemistry combinations to reduce the cost of energy storage devices.

  13. Student Use of Web-Based Tutorial Materials and Understanding of Chemistry Concepts

    ERIC Educational Resources Information Center

    Donovan, William; Nakhleh, Mary

    2007-01-01

    This article reports the findings of Phase II of our study of student use of web-based tutorial materials for general chemistry and student understanding of chemistry concepts. We have found that students who use the web site valued the aspects of visualization of chemistry concepts and availability of materials online. In our analysis of student…

  14. Ultrafast electron microscopy in materials science, biology, and chemistry

    SciTech Connect

    King, Wayne E.; Campbell, Geoffrey H.; Frank, Alan; Reed, Bryan; Schmerge, John F.; Siwick, Bradley J.; Stuart, Brent C.; Weber, Peter M.

    2005-06-01

    The use of pump-probe experiments to study complex transient events has been an area of significant interest in materials science, biology, and chemistry. While the emphasis has been on laser pump with laser probe and laser pump with x-ray probe experiments, there is a significant and growing interest in using electrons as probes. Early experiments used electrons for gas-phase diffraction of photostimulated chemical reactions. More recently, scientists are beginning to explore phenomena in the solid state such as phase transformations, twinning, solid-state chemical reactions, radiation damage, and shock propagation. This review focuses on the emerging area of ultrafast electron microscopy (UEM), which comprises ultrafast electron diffraction (UED) and dynamic transmission electron microscopy (DTEM). The topics that are treated include the following: (1) The physics of electrons as an ultrafast probe. This encompasses the propagation dynamics of the electrons (space-charge effect, Child's law, Boersch effect) and extends to relativistic effects. (2) The anatomy of UED and DTEM instruments. This includes discussions of the photoactivated electron gun (also known as photogun or photoelectron gun) at conventional energies (60-200 keV) and extends to MeV beams generated by rf guns. Another critical aspect of the systems is the electron detector. Charge-coupled device cameras and microchannel-plate-based cameras are compared and contrasted. The effect of various physical phenomena on detective quantum efficiency is discussed. (3) Practical aspects of operation. This includes determination of time zero, measurement of pulse-length, and strategies for pulse compression. (4) Current and potential applications in materials science, biology, and chemistry. UEM has the potential to make a significant impact in future science and technology. Understanding of reaction pathways of complex transient phenomena in materials science, biology, and chemistry will provide fundamental

  15. Lignin-Derived Advanced Carbon Materials

    DOE PAGES

    Chatterjee, Sabornie; Saito, Tomonori

    2015-11-16

    Lignin is a highly abundant source of renewable carbon that can be considered as a valuable sustainable source of biobased materials. By applying specific pretreatments and manufacturing methods, it has been found that lignin can be converted into a variety of value-added carbon materials. However, the physical and chemical heterogeneities of lignin complicate its use as a feedstock. Herein, we discuss the lignin manufacturing process, the effects of pretreatments and manufacturing methods on the properties of product lignin, and structure–property relationships in various applications of lignin-derived carbon materials, such as carbon fibers, carbon mats, activated carbons, carbon films, and templatedmore » carbon.« less

  16. Lignin-Derived Advanced Carbon Materials.

    PubMed

    Chatterjee, Sabornie; Saito, Tomonori

    2015-12-07

    Lignin is a highly abundant source of renewable carbon that can be considered as a valuable sustainable source of biobased materials. By applying specific pretreatments and manufacturing methods, lignin can be converted into a variety of value-added carbon materials. However, the physical and chemical heterogeneities of lignin complicate its use as a feedstock. Herein lignin manufacturing process, the effects of pretreatments and manufacturing methods on the properties of product lignin, and structure-property relationships in various applications of lignin-derived carbon materials, such as carbon fibers, carbon mats, activated carbons, carbon films, and templated carbon, are discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Forensic chemistry.

    PubMed

    Bell, Suzanne

    2009-01-01

    Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

  18. Chemistry and Materials Science Directorate 2005 Annual Report

    SciTech Connect

    Diaz De La Rubia, T; Fluss, M J; Rath, K; Rennie, G; Shang, S; Kitrinos, G

    2006-08-08

    In 1952, we began laboratory operations in the barracks building of the Naval Air Station with approximately 50 employees. Today, the Chemistry and Materials Science (CMS) Directorate is a major organization at the Lawrence Livermore National Laboratory with more than 500 employees who continue to contribute to our evolving national security mission. For more than half a century, the mission of the Laboratory revolved primarily around nuclear deterrence and associated defense technologies. Today, Livermore supports a broad-based national security mission, and our specialized capabilities increasingly support emerging missions in human health and energy security. In the future, CMS will play a significantly expanded role in science and technology at the intersection of national security, energy and environment, and health. Our world-class workforce will provide the science and technology base for radically innovative materials to our programs and sponsors. Our 2005 Annual Report describes how our successes and breakthroughs follow a path set forward by our strategic plan and four organizing research themes, each with key scientific accomplishments by our staff and collaborators. Organized into two major sections-research themes and dynamic teams, this report focuses on achievements arising from earlier investments that address future challenges. The research presented in this annual report gives substantive examples of how we are proceeding in each of these four theme areas and how they are aligned with our national security mission. Research Themes: (1) Materials Properties and Performance under Extreme Conditions--We are developing ultrahard nanocrystalline metals, exploring the properties of nanotubes when exposed to very high temperatures, and engineering stronger materials to meet future needs for materials that can withstand extreme conditions. (2) Chemistry under Extreme Conditions and Chemical Engineering to Support National-Security Programs--Our recent

  19. Engineering half-Heusler thermoelectric materials using Zintl chemistry

    NASA Astrophysics Data System (ADS)

    Zeier, Wolfgang G.; Schmitt, Jennifer; Hautier, Geoffroy; Aydemir, Umut; Gibbs, Zachary M.; Felser, Claudia; Snyder, G. Jeffrey

    2016-06-01

    Half-Heusler compounds based on XNiSn and XCoSb (X = Ti, Zr or Hf) have rapidly become important thermoelectric materials for converting waste heat into electricity. In this Review, we provide an overview on the electronic properties of half-Heusler compounds in an attempt to understand their basic structural chemistry and physical properties, and to guide their further development. Half-Heusler compounds can exhibit semiconducting transport behaviour even though they are described as ‘intermetallic’ compounds. Therefore, it is most useful to consider these systems as rigid-band semiconductors within the framework of Zintl (or valence-precise) compounds. These considerations aid our understanding of their properties, such as the bandgap and low hole mobility because of interstitial Ni defects in XNiSn. Understanding the structural and bonding characteristics, including the presence of defects, will help to develop different strategies to improve and design better half-Heusler thermoelectric materials.

  20. Chemistry and technology of radiation processed composite materials

    NASA Astrophysics Data System (ADS)

    Czvikovszky, T.

    Composite materials of synthetics (based on monomers, oligomers and thermoplastics) and of natural polymers (wood and other fibrous cellulosics) prepared by radiation processing, offer valuable structural materials with enhanced coupling forces between the components. The applied polymer chemistry of such composites shows several common features with that of radiation grafting. E.g. the polymerization rate of oligomer-monomer mixtures in wood remains in most cases proportional to the square-root of the initiating dose-rate, just as in the simultaneous grafting, demonstrating that the chain termination kinetics remain regularly bimolecular in the corresponding dose-rate ranges. In the processing experiences of such composites, low dose requirement, easy process-control, and good technical feasibility have been found for composites of wood with oligomer-monomer mixtures, for coconut fibres with unsaturated polyesters and for pretreated wood fibre with polypropylene.

  1. Bergman cyclization in polymer chemistry and material science.

    PubMed

    Xiao, Yuli; Hu, Aiguo

    2011-11-01

    Bergman cyclization of enediynes, regarded as a promising strategy for anticancer drugs, now finds its own niche in the area of polymer chemistry and material science. The highly reactive aromatic diradicals generated from Bergman cyclization can undergo polymerization acting as either monomers or initiators of other vinyl monomers. The former, namely homopolymerization, leads to polyphenylenes and polynaphthalenes with excellent thermal stability, good solubility, and processability. The many remarkable properties of these aromatic polymers have further endowed them to be manufactured into carbon-rich materials, e.g., glassy carbons and carbon nanotubes. Whereas used as initiators, enediynes provide a novel resource for high molecular weight polymers with narrow polydispersities. The aromatic diradicals are also useful for introducing oligomers or polymers onto pristine carbonous nanomaterials, such as carbon nano-onions and carbon nanotubes, to improve their dispersibility in organic solvents and polymer solutions. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Methane as raw material in synthetic chemistry: the final frontier.

    PubMed

    Caballero, Ana; Pérez, Pedro J

    2013-12-07

    In spite of its large availability in natural or shale gas deposits, the use of methane in the chemical industry as feedstock from a synthetic point of view yet constitutes a challenge in modern chemistry. Only the production of the so-called syngas, a mixture of CO and H2 derived from the complete cleavage of the methane molecule, operates at the industrial level. The relevance of methane in the current industry, mainly toward methanol production, is described in this Tutorial. The methanol economy has been already proposed as an alternative to current fuel sources. Methanol synthesis directly from methane would imply the activation of the latter. Toward this end, the different methodologies reported to activate methane with transition metal complexes as well as the few examples of the catalytic functionalization of methane are presented.

  3. Chemistry and structure of chemically-derived nano-crystalline intermetallic powders

    SciTech Connect

    Pan, Y.M.; Schwab, S.T.; Paul, P.P.

    1995-12-31

    Difficulties inherent in traditional methods have prompted the development of the ultrastructure approach to materials processing. Chemical processing has excellent potential for ultrastructure control because articles are constructed from atomic level up. We have found that reaction of a titanium-containing compound with alane in solution at room temperature produces a steel-gray, pyrophoric powder. Pyrolysis of this powder yields nanosize particles that are predominantly TiAl{sub 3}. Analyses of the heat-treated powder by x-ray powder diffraction (XRD) and solid-state nuclear magnetic resonance (NMR) spectroscopy have confirmed its identity primarily as TiAl{sub 3}. The detailed microstructure and chemistry of the chemically-derived titanium aluminide powder was characterized with high resolution electron microscopy (HREM) techniques.

  4. Integrative Chemistry: Advanced functional cellular materials bearing multiscale porosity

    NASA Astrophysics Data System (ADS)

    Depardieu, M.; Kinadjian, N.; Backov, R.

    2015-07-01

    With this mini review we show through the sol-gel and emulsion-based Integrative Chemistry how it is possible to trigger materials dimensionality and beyond their functionalities when reaching enhanced applications. In here we focus on 3D macrocellular monolithic foams bearing hierarchical porosities and applications thereof. We first depict the general background of emulsions focusing on concentrated ones, acting as soft templates for the design of PolyHIPE foams, HIPE being the acronym of High Internal Phase Emulsions while encompassing both sol-gel and polymer chemistry. Secondly we extend this approach toward the design of hybrid organic-inorganic foams, labeled Organo-Si(HIPE), where photonics and heterogeneous catalysis applications are addressed. In a third section we show how inorganic Si(HIPE) matrices can be employed as sacrificial hard templates for the generation carbonaceous foams, labeled Carbon(HIPE). These foams being conductive we show applications when employed as electrodes for Li-S battery and as hosts for Li(BH4)-based hydrogen storage.

  5. The Development of Innovative Chemistry Learning Material for Bilingual Senior High School Students in Indonesia

    ERIC Educational Resources Information Center

    Situmorang, Manihar; Sitorus, Marham; Hutabarat, Wesly; Situmorang, Zakarias

    2015-01-01

    The development of innovative chemistry learning material for bilingual Senior High School (SHS) students in Indonesia is explained. The study is aimed to obtain an innovative chemistry learning material based on national curriculum in Indonesia to be used as a learning media in the teaching and learning activities. The learning material is…

  6. Monitoring the chemistry and materials of the Magma binary-cycle generating plant

    SciTech Connect

    Shannon, D.W.; Elmore, R.P.; Pierce, D.D.

    1981-10-01

    This monitoring program includes studies of the following areas: chemistry of the geothermal brine, chemistry of the cooling water, corrosion of materials in both water systems, scale formation, suspended solids in th brine, and methods and instruments to monitor corrosion and chemistry. (MHR)

  7. Controlled Chemistry Helium High Temperature Materials Test Loop

    SciTech Connect

    Richard N. WRight

    2005-08-01

    A system to test aging and environmental effects in flowing helium with impurity content representative of the Next Generation Nuclear Plant (NGNP) has been designed and assembled. The system will be used to expose microstructure analysis coupons and mechanical test specimens for up to 5,000 hours in helium containing potentially oxidizing or carburizing impurities controlled to parts per million levels. Impurity levels in the flowing helium are controlled through a feedback mechanism based on gas chromatography measurements of the gas chemistry at the inlet and exit from a high temperature retort containing the test materials. Initial testing will focus on determining the nature and extent of combined aging and environmental effects on microstructure and elevated temperature mechanical properties of alloys proposed for structural applications in the NGNP, including Inconel 617 and Haynes 230.

  8. Chemistry {ampersand} Materials Science progress report summary of selected research and development topics, FY97

    SciTech Connect

    Newkirk, L.

    1997-12-01

    This report contains summaries of research performed in the Chemistry and Materials Science division. Topics include Metals and Ceramics, High Explosives, Organic Synthesis, Instrument Development, and other topics.

  9. Phosphatidylcholine Derived Bolaamphiphiles via ‘Click’ Chemistry

    PubMed Central

    O’Neil, Edward J.; DiVittorio, Kristy M.; Smith, Bradley D.

    2010-01-01

    The copper catalyzed azide alkyne cycloaddition is employed to modify phosphatidylcholine precursors with sn-2 acyl chains containing terminal alkyne or azide groups. Although the reactions are conducted as biphasic dispersions, the yields are essentially quantitative. Bolaamphiphiles are formed by simply clicking together two phosphatidylcholine alkyne precursors to a central bisazide scaffold. The chemistry introduces polar 1,4-triazole units into the lipophilic region of the bilayer membrane, and the bolaamphiphiles do not form stable vesicles. PMID:17217264

  10. Chemistry and Materials Science Department annual report, 1988--1989

    SciTech Connect

    Borg, R.J.; Sugihara, T.T.; Cherniak, J.C.; Corey, C.W.

    1989-12-31

    This is the first annual report of the Chemistry & Materials Science (C&MS) Department. The principal purpose of this report is to provide a concise summary of our scientific and technical accomplishments for fiscal years 1988 and 1989. The report is also tended to become part of the archival record of the Department`s activities. We plan to publish future editions annually. The activities of the Department can be divided into three broad categories. First, C&MS staff are assigned by the matrix system to work directly in a program. These programmatic assignments typically involve short deadlines and critical time schedules. A second category is longer-term research and development in technologies important to Laboratory programs. The focus and direction of this technology-base work are generally determined by programmatic needs. Finally, the Department manages its own research program, mostly long-range in outlook and basic in orientation. These three categories are not mutually exclusive but form a continuum of technical activities. Representative examples of all three are included in this report. The principal subject matter of this report has been divided into six sections: Innovations in Analysis and Characterization, Advanced Materials, Metallurgical Science and Technology, Surfaces and Interfaces, Energetic Materials and Chemical Synthesis, and Energy-Related Research and Development.

  11. Explosive Chemistry: Simulating the Chemistry of Energetic Materials at Extreme Conditions

    SciTech Connect

    Reed, E J; Manaa, M R; Fried, L E

    2003-11-18

    In the brief instant of a high-explosive detonation, the shock wave produces a pressure 500,000 times that of the Earth's atmosphere, the detonation wave travels as fast as 10 kilometers per second, and internal temperatures soar up to 5,500 Kelvin. As the shock propagates through the energetic material, the rapid heating coupled with compression that results in almost 30% volume reduction, initiate complex chemical reactions. A dense, highly reactive supercritical fluid is established behind the propagating detonation front. Energy release from the exothermic chemical reactions serve in turn to drive and sustain the detonation process until complete reactivity is reached. Several experimental results suggest the existence of strong correlations between the applied mechanical stress and shocks, the local heterogeneity and defects (dislocations, vacancies, cracks, impurities, etc.), and the onset of chemical reactions. The reaction chemistry of energetic materials at high pressure and temperature is, therefore, of considerable importance in understanding processes that these materials experience under impact and detonation conditions. Chemical decomposition models are critical ingredients in order to predict, among other things, the measured times to explosion and the conditions for ignition of hot spots, localized regions of highly concentrated energy associated with defects. To date, chemical kinetic rates of condense-phase energetic materials at detonation conditions are virtually non-existent, and basic questions such as: (a) which bond in a given energetic molecule breaks first, and (b) what type of chemical reactions (unimolecular versus bimolecular, etc.) that dominate early in the decomposition process, are still largely unknown.

  12. Exploring the Random Phase Approximately for materials chemistry and physics

    SciTech Connect

    Ruzsinsky, Adrienn

    2015-03-23

    This proposal focuses on improved accuracy for the delicate energy differences of interest in materials chemistry with the fully nonlocal random phase approximation (RPA) in a density functional context. Could RPA or RPA-like approaches become standard methods of first-principles electronic-structure calculation for atoms, molecules, solids, surfaces, and nano-structures? Direct RPA includes the full exact exchange energy and a nonlocal correlation energy from the occupied and unoccupied Kohn-Sham orbitals and orbital energies, with an approximate but universal description of long-range van der Waals attraction. RPA also improves upon simple pair-wise interaction potentials or vdW density functional theory. This improvement is essential to capture accurate energy differences in metals and different phases of semiconductors. The applications in this proposal are challenges for the simpler approximations of Kohn-Sham density functional theory, which are part of the current “standard model” for quantum chemistry and condensed matter physics. Within this project we already applied RPA on different structural phase transitions on semiconductors, metals and molecules. Although RPA predicts accurate structural parameters, RPA has proven not equally accurate in all kinds of structural phase transitions. Therefore a correction to RPA can be necessary in many cases. We are currently implementing and testing a nonempirical, spatially nonlocal, frequency-dependent model for the exchange-correlation kernel in the adiabatic-connection fluctuation-dissipation context. This kernel predicts a nearly-exact correlation energy for the electron gas of uniform density. If RPA or RPA-like approaches prove to be reliably accurate, then expected increases in computer power may make them standard in the electronic-structure calculations of the future.

  13. Investigation of student use of Web-based tutorial materials and understanding of chemistry concepts

    NASA Astrophysics Data System (ADS)

    Donovan, William Joseph

    The purpose of this study was to investigate students' use of Web-based tutorial materials in general chemistry and these students' understanding of chemistry concepts. The Visualization and Problem Solving Web Site includes tutorial materials for several visual chemistry topics such as VSEPR and coordination chemistry. Students generally valued the web site because of the representations and visualizations it provided, the materials and information available on the web site, and because they felt that they needed help with chemistry. Many students who did not use the web site felt that they did not need help with chemistry and thus did not need this additional source of help. Both web site users and nonusers were generally positive about using the web to learn chemistry. Motivation was also a factor in student decisions to use or not use the materials on the web. To gauge students' understanding of chemistry concepts, students were asked questions about coordination chemistry and drew concept maps during the interviews. Web site users made more incorrect statements during the discussion of coordination chemistry questions, but the student concept maps did not show a great difference in terms of percentages of correct and incorrect links.

  14. The chemistry and biology of organic guanidine derivatives.

    PubMed

    Berlinck, Roberto G S; Burtoloso, Antonio Carlos B; Kossuga, Miriam H

    2008-10-01

    Organic guanidine compounds are reviewed, with emphasis on natural products isolation, identification, synthesis and biological activities. The literature survey includes purely synthetic guanidine derivatives, guanidine alkaloids and non-ribosomal peptides from bacteria and cyanobacteria, as well as related compounds isolated from marine and terrestrial invertebrates and higher plants.

  15. The interfacial chemistry of organic materials on commercial glass surfaces

    NASA Astrophysics Data System (ADS)

    Banerjee, Joy

    The hydrolytic stability of glass is dependent on its composition. Glasses are exposed to water during their processing and in many applications; therefore, their surface or interface with other materials must withstand hydrolytic attack. Multi-component silicate glasses are widely used but have been the least studied. In coatings-based applications, these glasses come in contact with organosilanes and organic molecules where the adsorption may be affected by surface water. For example, the influence of glass composition on the wet strength of a glass/polymer composite material is unclear, but it is presumed to be driven by the hydrolytic stability of the interfacial chemistry. Organosilanes are critical for increasing the performance of composite materials in humid environments but the precise manner by which the improvement occurs has not been verified. The current school of thought is that the application of silane coatings on a multi-component glass surface transforms the chemically heterogeneous surface into a homogenous and hydrolytically stable surface. In this study, multi-component silicate glass surfaces were silanized by both aqueous and non-aqueous methods. The effect of glass composition and surface hydration on silane coverage was quantified by X-ray Photoelectron Spectroscopy (XPS) analysis. The monolayer-level adsorption results showed that the low-sodium content glasses had greater coverage than a high-sodium content glass in dry conditions in contrast to an equivalent coverage in wet conditions. The hydrolytically-stable coverage on multi-component silicate glass surfaces by both silanization methods was found to be sub-monolayer. A thin film model in conjunction with XPS and Infrared Spectroscopy was used to probe the interfacial region of a fiberglass insulation material containing a sodium-rich multi-component silicate glass and an acrylate resin binder. Upon the application of the aqueous binder, the leaching of sodium from the glass promoted

  16. Applied Biology and Chemistry. Course Materials: Chemistry 111, 112, 113, 114. Seattle Tech Prep Applied Academics Project.

    ERIC Educational Resources Information Center

    South Seattle Community Coll., Washington.

    This publication contains materials for four courses in Applied Biology/Chemistry in the Applied Academics program at South Seattle Community College. It begins with the article, "Community College Applied Academics: The State of the Art?" (George B. Neff), which describes the characteristics, model, courses, and coordination activity…

  17. Applied Biology and Chemistry. Course Materials: Chemistry 111, 112, 113, 114. Seattle Tech Prep Applied Academics Project.

    ERIC Educational Resources Information Center

    South Seattle Community Coll., Washington.

    This publication contains materials for four courses in Applied Biology/Chemistry in the Applied Academics program at South Seattle Community College. It begins with the article, "Community College Applied Academics: The State of the Art?" (George B. Neff), which describes the characteristics, model, courses, and coordination activity…

  18. Ferritin Diversity: Mechanistic Studies, Disease Implications, and Materials Chemistry

    NASA Astrophysics Data System (ADS)

    Hilton, Robert J.

    2011-07-01

    The study of ferritin includes a rich history of discoveries and scientific progress. Initially, the composition of ferritin was determined. Soon, it was shown that ferritin is a spherical, hollow protein. Eventually, over several decades of research, the structure and some function of this interesting protein was elucidated. However, the ferritin field was not completely satisfied. Today, for example, researchers are interested in refining the details of ferritin function, in discovering the role of ferritin in a variety of diseases, and in using ferritin for materials chemistry applications. The work presented in this dissertation highlights the progress that we have made in each of these three areas: (1) Mechanistic studies: The buffer used during horse spleen ferritin iron loading significantly influences the mineralization process and the quantity of iron deposited in ferritin. The ferrihydrite core of ferritin is crystalline and ordered when iron is loaded into ferritin in the presence of imidazole buffer. On the other hand, when iron is loaded into ferritin in the presence of MOPS buffer, the ferrihydrite core is less crystalline and less ordered, and a smaller amount of total iron is loaded in ferritin. We also show that iron can be released from the ferritin core in a non-reductive manner. The rate of Fe3+ release from horse spleen ferritin was measured using the Fe3+-specific chelator desferoxamine. We show that iron release occurs by three kinetic events. (2) Disease studies: In order to better understand iron disruption during disease states, we performed in vitro assays that mimicked chronic kidney disease. We tested the hypothesis that elevated levels of serum phosphate interrupted normal iron binding by transferrin and ferritin. Results show that phosphate competes for iron, forming an iron(III)-phosphate complex that is inaccessible to either transferrin or ferritin. Ferritin samples separated from the iron(III)-phosphate complex shows that as the

  19. An Introductory Organic Chemistry Review Homework Exercise: Deriving Potential Mechanisms for Glucose Ring Opening in Mutarotation

    ERIC Educational Resources Information Center

    Murdock, Margaret; Holman, R. W.; Slade, Tyler; Clark, Shelley L. D.; Rodnick, Kenneth J.

    2014-01-01

    A unique homework assignment has been designed as a review exercise to be implemented near the end of the one-year undergraduate organic chemistry sequence. Within the framework of the exercise, students derive potential mechanisms for glucose ring opening in the aqueous mutarotation process. In this endeavor, 21 general review principles are…

  20. An Introductory Organic Chemistry Review Homework Exercise: Deriving Potential Mechanisms for Glucose Ring Opening in Mutarotation

    ERIC Educational Resources Information Center

    Murdock, Margaret; Holman, R. W.; Slade, Tyler; Clark, Shelley L. D.; Rodnick, Kenneth J.

    2014-01-01

    A unique homework assignment has been designed as a review exercise to be implemented near the end of the one-year undergraduate organic chemistry sequence. Within the framework of the exercise, students derive potential mechanisms for glucose ring opening in the aqueous mutarotation process. In this endeavor, 21 general review principles are…

  1. Triethynylmethanol Derivatives: Stable Acetylenic Building Blocks for Surface Chemistry.

    PubMed

    Prenzel, Dominik; Sander, Tim; Gebhardt, Julian; Soni, Himadri; Hampel, Frank; Görling, Andreas; Maier, Sabine; Tykwinski, Rik R

    2017-02-03

    The synthesis of non-conjugated, carbon-rich building blocks is described, based on a basic scaffold of triethynylmethanol (TEtM). The substitution of the ethynyl groups can be easily varied (including R3 Si, H, Br), and this allows structural tuning for stabilization, synthetic derivatization, and adsorption on Ag(111) or Au(111). X-ray crystallography helps to explain the surprising stability of the selected derivatives in the solid state, and an unusual form of hydrogen bonding is identified from these analyses. Preliminary efforts to achieve surface-based reactions on Ag(111) and Au(111) are outlined experimentally and computationally. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Based on a True Story: Using Movies as Source Material for General Chemistry Reports

    ERIC Educational Resources Information Center

    Griep, Mark A.; Mikasen, Marjorie L.

    2005-01-01

    The story to improve student enthusiasm for writing reports about the chemistry behind events reported in the news and movies were chosen as the source material. The use of movies in the chemical classroom helps an instructor move the subject of chemistry from abstract, general themes to the personal and subjective arena of human interactions.

  3. Based on a True Story: Using Movies as Source Material for General Chemistry Reports

    ERIC Educational Resources Information Center

    Griep, Mark A.; Mikasen, Marjorie L.

    2005-01-01

    The story to improve student enthusiasm for writing reports about the chemistry behind events reported in the news and movies were chosen as the source material. The use of movies in the chemical classroom helps an instructor move the subject of chemistry from abstract, general themes to the personal and subjective arena of human interactions.

  4. Bend It, Stretch It, Hammer It, Break It: Materials Chemistry Applied

    ERIC Educational Resources Information Center

    Neff, Grace A.; Retsek, Jennifer; Berber-Jimenez, Lola; Barber, Nicole; Coles, Monica; Fintikakis, Christina; Huigens, Brent

    2010-01-01

    Making chemistry both accessible and interesting to middle and high school students can be difficult. Convincing middle and high school teachers that they will learn something new and applicable from a professional development workshop in chemistry can be equally challenging. This paper describes the use of material science as a means to enhance…

  5. Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes.

    PubMed

    Petersen, Anne Ugleholdt; Jevric, Martyn; Elm, Jonas; Olsen, Stine T; Tortzen, Christian G; Kadziola, Anders; Mikkelsen, Kurt V; Nielsen, Mogens Brøndsted

    2016-02-28

    Here we present the preparation of a selection of azulenium ions by hydride abstraction from photochromic 1,8a-dihydroazulenes (1,8a-DHAs) incorporating two cyano groups at C-1. The reactivity of the electrophilic tropylium ring of these molecules towards lithium triisopropylsilylacetylide was investigated. The position of attack by the nucleophile depended on the substitution pattern of the azulenium cation but was in general found to occur preferentially at positions C-4, C-5, and C-6, and to a minor extent at positions C-7 and C-8. The outcome was a mixture of non-photochromic, regioisomeric DHAs. One of these compounds containing the ethynyl substituent at position C-4 was partly tautomerized to the photochromic 1,8a-dihydroazulene, which was isolated and its switching properties were investigated by UV-Vis absorption spectroscopy. Upon irradiation, it undergoes a ring-opening reaction to form a vinylheptafulvene (VHF), which in turn returns to the original DHA. The half-life of this reaction was significantly smaller than for a derivative with the alkynyl substituent placed at C-7. This fast switching behavior was according to the calculations explained by an enhancement in the stability of the reactive s-cis conformer of the VHF relative to the, still more stable, s-trans conformer, and by a smaller activation energy for this s-cis conformer to undergo ring-closure.

  6. Chemistry and materials options of sustainable carbon materials made by hydrothermal carbonization.

    PubMed

    Titirici, Maria-Magdalena; Antonietti, Markus

    2010-01-01

    The production of functional nanostructured materials starting from cheap natural precursors using environmentally friendly processes is a highly attractive subject in material chemistry today. Recently, much attention has been focused on the use of plant biomass to produce functional carbonaceous materials, encompassing economic, environmental and social issues. Besides the classical route to produce activated carbons from agricultural side products, the hydrothermal carbonization (HTC) process shows clear advantages in that it can generate a variety of cheap and sustainable carbonaceous materials with attractive nanostructure and functionalization patterns for a wide range of applications. In this tutorial review we present the latest developments in this traditional but recently invigorated technique. It will be shown that HTC does not only access carbonaceous materials under comparatively mild hydrothermal conditions, but also replaces the more technical and structurally well-defined charring by a controlled chemical process. It will be shown that this makes it possible to tailor the final structure with the tools of colloid and polymer science, leading to very different morphologies with miscellaneous applications, including modern carbon nanocomposites and hybrids.

  7. A Descriptive Analysis of the Chemical Bond Approach, the Chemical Education Material Study, and a Representative Traditional Chemistry Course.

    ERIC Educational Resources Information Center

    Crilly, Alice Roth

    This study compared three one-year courses in high school chemistry. One of these, entitled Modern Chemistry, represents the "traditional" precollegiate chemistry course. The others are the Chemical Bond Approach (CBA) and the Chemical Education Material Study (CHEM Study). These are the two major revisions in high school chemistry which emerged…

  8. A Descriptive Analysis of the Chemical Bond Approach, the Chemical Education Material Study, and a Representative Traditional Chemistry Course.

    ERIC Educational Resources Information Center

    Crilly, Alice Roth

    This study compared three one-year courses in high school chemistry. One of these, entitled Modern Chemistry, represents the "traditional" precollegiate chemistry course. The others are the Chemical Bond Approach (CBA) and the Chemical Education Material Study (CHEM Study). These are the two major revisions in high school chemistry which emerged…

  9. Peptidyl Materials Formed Through Click Chemistry Enhanced Coiled-Coil Interactions

    NASA Astrophysics Data System (ADS)

    Koehler, Kenneth

    2014-03-01

    Biologically derived materials offer a level of sophistication synthetically fabricated materials have only attempted to mimic. This level of complexity may be found in materials such as peptides. Implementing new theory and modeling, peptides with the propensity to form coiled-coil (CC) bundles were designed and synthesized. Through the use of this de novo approach, modeling allowed prediction of the feasibility to include non-natural amino acids conducive to click chemistry into the peptide. Amino acids showcasing thiol or alkyne functionalities were considered owing to the ability of these moieties to participate in the thiol-ene and copper click reactions respectively. Once synthesized, the peptides decorated with these clickable motifs were placed in solution and allowed to self-assemble into CC's. CD spectroscopy and DLS experiments confirmed the formation and assembly of CC's. Click reactions were then incited to link the CC assemblies together and form a network with predictable dimensionality and pore size between CC bundles. To incite network formation, click reactions between CC side chain residues and suitably functionalized crosslinkers were implemented. The linking of coiled-coils and material formation were assessed using DLS and TEM.

  10. Synthesis and properties of novel water-soluble fullerene-glycine derivatives as new materials for cancer therapy.

    PubMed

    Jiang, Guichang; Yin, Fen; Duan, Jihua; Li, Guangtao

    2015-01-01

    Novel water-soluble fullerene-glycine derivatives were synthesized by means of simple organic chemistry. They are completely soluble in water, yielding a clear brown solution. The products were characterized by fourier transform infrared (FTIR), ultraviolet-visible spectroscopy (UV-Vis), (1)H NMR, (13)C NMR, thermogravimetric analyses (TGA), and scanning electron microscopy (SEM). The assembly behavior of water-soluble fullerene-glycine derivatives was investigated by SEM. The results show that the fullerene-glycine derivatives create morphology that is sphere-like. The cytotoxicity to cancer cell lines of the fullerene-glycine derivatives was evaluated by MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide) and flow cytometry. The results show that fullerene-glycine derivatives exhibit mortality and apoptosis of the cells which increased with the increase of fullerene-glycine derivative concentration. The cytotoxicity mechanism of fullerene-glycine derivatives was investigated for the first time. Novel water-soluble fullerene-glycine derivatives were synthesized by means of simple organic chemistry. The products were characterized by FTIR, UV-Vis, (1)H NMR, (13)C NMR, TGA, and SEM. The bioactivities of fullerene-glycine derivative materials have been tested, and the results show that compared with the fullerene complex, the fullerene-glycine derivative materials exhibit mortality and apoptosis of the cells which increased with the increase of fullerene-glycine derivative concentration. SEM images showed the macrostructure of fullerene-glycine derivative materials was spheres.

  11. Optical limiting materials based on fullerene derivatives

    SciTech Connect

    Prato, Maurizio; Maggini, Michele; Scorrano, Gianfranco; Brusatin, Giovanna; Guglielmi, Massimo; Meneghetti, Moreno; Signorini, Raffaella; Bozio, Renato; Guldi, Dirk M.

    1999-09-30

    A functionalized fulleropyrrolidine has been synthesized and investigated for optical limiting applications. Solid materials have been prepared for optical limiting devices by incorporation in sol-gel glasses. Their nonlinear transmission properties have been measured and found comparable with those of solution samples. We show that clustering of the fullerene spheres, which might affect the optical limiting properties, is not relevant. Multilayer structures following a bottleneck design are prepared and their NL transmission properties are characterized. (c) 1999 American Institute of Physics.

  12. Marihuana-derived material: distribution and effects after systemic administration.

    PubMed

    Green, K; Cheeks, K; Bowman, K A; Hodges, L C; Deutsch, H M; Zalkow, L H

    1984-05-01

    Studies have been made in an attempt to elucidate the mode of action of water-soluble marihuana-derived material (MDM). MDM lowers intraocular pressure (IOP) at systemic dose levels greater than 5 micrograms/rabbit by reducing aqueous humor inflow. Blood pressure, body temperature, and PO2 remain constant despite the wide variation in IOP caused by high dose levels of MDM, viz. an initial hypertensive phase followed by a hypotensive phase. Blood PCO2 and pH, however, both decrease with 1 mg MDM/rabbit indicating an acidosis which may partially explain some of the fall in IOP caused by MDM at this high dose level. Low doses of MDM (50 micrograms/animal), however, induce no such changes in systemic chemistry, illustrating the absence of an MDM effect which can explain the greater than 50% fall in IOP. Repeated injections of MDM on a weekly basis indicate a sequentially reduced effect on IOP. MDM, when incubated in vitro for 6 hours with saline, aqueous or vitreous, always induced a fall in IOP; incubation in these media for 24 hours, however, reduced the capacity to induce an IOP decrease. When aqueous or vitreous was removed from animals which had received intravitreal injections of MDM 24 hours previously (thus, at a time when the IOP in these animals was low) and was reinjected intravitreally into fresh recipient rabbits, the IOP fell in the recipients with aqueous, but not vitreous. Only when high doses of MDM (greater than or equal to 2 mg) were given systemically to a donor rabbit was any evidence obtained of a fall in IOP in recipient rabbits at short times after the donor injection (less than 10 min); at greater times after the donor injections whole blood or serum from donor rabbits failed to elicit a fall in IOP in recipient animals. These data indicate that, in vivo, MDM is bound or metabolized rapidly in rabbits when MDM is given systemically.

  13. Development and assessment of green, research-based instructional materials for the general chemistry laboratory

    NASA Astrophysics Data System (ADS)

    Cacciatore, Kristen L.

    This research entails integrating two novel approaches for enriching student learning in chemistry into the context of the general chemistry laboratory. The first is a pedagogical approach based on research in cognitive science and the second is the green chemistry philosophy. Research has shown that inquiry-based approaches are effective in improving student learning outcomes in general chemistry when used comprehensively in the general chemistry laboratory. Little prior research exists about effects on student learning about green chemistry. A novel experimental protocol called Laboratory Report Templates (LRT) was designed, and three LRT experiments and supplemental materials for the general chemistry laboratory were created utilizing the principles of green chemistry and current research findings on student learning. These experiments were successfully field-tested and implemented in university and high school settings. This work represents an important contribution to science curriculum design because the LRT protocol uniquely motivates development of students' scientific communication skills and has wide potential applicability. A study comparing student learning of chemistry content and experimental design skills following completion of one of the LRT experiments or a traditional experiment on identical chemistry content was conducted. Study results indicate that students who completed the LRT experiment learned significantly more content and experimental skills directly related to the content of the experiment than did students who completed the traditional experiment. This study demonstrates that changing one lab in general chemistry curricula from traditional to research-based has a positive effect on student learning. This finding is important because incremental curricular change is a promising alternative to the wholesale curricular change that has been shown to be effective, because an incremental approach minimizes the most common barriers to change

  14. The chemistry and biological activity of heterocycle-fused quinolinone derivatives: A review.

    PubMed

    Shiro, Tomoya; Fukaya, Takayuki; Tobe, Masanori

    2015-06-05

    Among all heterocycles, the heterocycle-fused quinolinone scaffold is one of the privileged structures in drug discovery as heterocycle-fused quinolinone derivatives exhibit various biological activities allowing them to act as anti-inflammatory, anticancer, antidiabetic, and antipsychotic agents. This wide spectrum of biological activity has attracted a great deal of attention in the field of medicinal chemistry. In this review, we provide a comprehensive description of the biological and pharmacological properties of various heterocycle-fused quinolinone scaffolds and discuss the synthetic methods of some of their derivatives.

  15. Thiazole: A Review on Chemistry, Synthesis and Therapeutic Importance of its Derivatives.

    PubMed

    Chhabria, Mahesh T; Patel, Shivani; Modi, Palmi; Brahmkshatriya, Pathik S

    2016-01-01

    Thiazole, a unique heterocycle containing sulphur and nitrogen atoms, occupies an important place in medicinal chemistry. It is an essential core scaffold present in many natural (Vitamin B1- Thiamine) and synthetic medicinally important compounds. The versatility of thiazole nucleus demonstrated by the fact that it is an essential part of penicillin nucleus and some of its derivatives which have shown antimicrobial (sulfazole), antiretroviral (ritonavir), antifungal (abafungin), antihistaminic and antithyroid activities. The synthetic importance of thiazole derivatives, its reduced forms and condensed derivatives have been increased much by their recent applications as anticancer (tiazofurin), anthelmintic, vulcanising accelerators (mercaptobenzothiazole) and photographic sensitizers. Thiazole chemistry has developed steadily after the pioneering work of Hofmann and Hantsch. Bogert and co-workers made significant contribution to expand this field. Mills established the importance of thiazole ring in cyanine dyes which is used as photographic sensitizer. Benzothiazole, a fused derivative of thiazole have also proved its commercial value. Present review describes chemical and biological importance of thiazole and its condensed derivatives with an emphasis on recent developments.

  16. Chemistry and materials science progress report, FY 1994

    SciTech Connect

    1995-07-01

    Research is reported in the areas of surface science, fundamentals of the physics and processing of metals, energetic materials, transactinide materials and properties and other indirectly related areas of weapons research.

  17. Habitability and Biosignature Preservation in Impact-Derived Materials

    NASA Astrophysics Data System (ADS)

    Sapers, H. M.; Pontefract, A.; Osinski, G. R.; Cannon, K. M.; Mustard, J. F.

    2016-05-01

    Meteorite impacts create environments conducive to microbial colonization. Biosignatures in impact-derived materials have been characterized on Earth. Impact environments comprise candidates for biosignature detection and preservation on Mars.

  18. Overview on the history of organofluorine chemistry from the viewpoint of material industry.

    PubMed

    Okazoe, Takashi

    2009-01-01

    Fluorine (from "le fluor", meaning "to flow") is a second row element of Group 17 in the periodic table. When bound to carbon it forms the strongest bond in organic chemistry to give organofluorine compounds. The scientific field treating them, organofluorine chemistry, started before elemental fluorine itself was isolated. Applying the fruits in academia, industrial organofluorine chemistry has developed over 80 years via dramatic changes during World War II. Nowadays, it provides various materials essential for our society. Recently, it utilizes elemental fluorine itself as a reagent for the introduction of fluorine atoms to organic molecules in leading-edge industries. This paper overviews the historical development of organofluorine chemistry especially from the viewpoint of material industry.

  19. Overview on the history of organofluorine chemistry from the viewpoint of material industry

    PubMed Central

    Okazoe, Takashi

    2009-01-01

    Fluorine (from “le fluor”, meaning “to flow”) is a second row element of Group 17 in the periodic table. When bound to carbon it forms the strongest bond in organic chemistry to give organofluorine compounds. The scientific field treating them, organofluorine chemistry, started before elemental fluorine itself was isolated. Applying the fruits in academia, industrial organofluorine chemistry has developed over 80 years via dramatic changes during World War II. Nowadays, it provides various materials essential for our society. Recently, it utilizes elemental fluorine itself as a reagent for the introduction of fluorine atoms to organic molecules in leading-edge industries. This paper overviews the historical development of organofluorine chemistry especially from the viewpoint of material industry. PMID:19838009

  20. Examining Chemistry Teachers' Use of Curriculum Materials: In View of Teachers' Pedagogical Content Knowledge

    ERIC Educational Resources Information Center

    Chen, Bo; Wei, Bing

    2015-01-01

    This paper aimed to explore how pedagogical content knowledge (PCK) of teachers influenced their adaptations of the curriculum materials of the new senior secondary chemistry curriculum, a standards-based science curriculum, in China. This study was based on the premise that the interaction of the teacher with the curriculum materials determines…

  1. Selective Bifunctional Modification of a Non-catenated Metal-Organic Framework Material via 'Click' Chemistry

    SciTech Connect

    Gadzikwa, Tendai; Farha, Omar K.; Malliakas, Christos D.; Kanatzidis, Mercouri G.; Hupp, Joseph T.; Nguyen, SonBinh T.; NWU

    2009-12-01

    A noncatenated, Zn-based metal-organic framework (MOF) material bearing silyl-protected acetylenes was constructed and postsynthetically modified using 'click' chemistry. Using a solvent-based, selective deprotection strategy, two different organic azides were 'clicked' onto the MOF crystals, resulting in a porous material whose internal and external surfaces are differently functionalized.

  2. Improving the Effectiveness of Organic Chemistry Experiments through Multimedia Teaching Materials for Junior High School Students

    ERIC Educational Resources Information Center

    Lou, Shi-Jer; Lin, Hui-Chen; Shih, Ru-Chu; Tseng, Kuo-Hung

    2012-01-01

    The purpose of the study aimed to explore the effects of three different forms of the multimedia teaching materials on the achievements and attitudes of junior high school students in a chemistry laboratory context. The three forms of the multimedia teaching materials, static pictures, video, and animation, were employed to teach chemistry…

  3. Investigating the Factors That Influence Chemistry Teachers' Use of Curriculum Materials: The Case of China

    ERIC Educational Resources Information Center

    Chen, B.; Wei, B.

    2015-01-01

    This paper aimed to explore the factors that influenced teachers' adaptations of the curriculum materials of the new senior secondary chemistry curriculum, a standards-based science curriculum, in China. This study was based on the premise that the interaction of the teacher with curriculum materials in a given social context determined what…

  4. Pluripotent stem cell derived hepatocytes: using materials to define cellular differentiation and tissue engineering.

    PubMed

    Lucendo-Villarin, B; Rashidi, H; Cameron, K; Hay, D C

    2016-05-28

    Pluripotent stem cell derived liver cells (hepatocytes) represent a promising alternative to primary tissue for biological and clinical applications. To date, most hepatocyte maintenance and differentiation systems have relied upon the use of animal derived components. This serves as a significant barrier to large scale production and application of stem cell derived hepatocytes. Recently, the use of defined biologics has overcome those limitations in two-dimensional monolayer culture. In order to improve the cell phenotype further, three-dimensional culture systems have been employed to better mimic the in vivo situation, drawing upon materials chemistry, engineering and biology. In this review we discuss efforts in the field, to differentiate pluripotent stem cells towards hepatocytes under defined conditions.

  5. Pluripotent stem cell derived hepatocytes: using materials to define cellular differentiation and tissue engineering

    PubMed Central

    Lucendo-Villarin, B.; Rashidi, H.; Cameron, K.

    2016-01-01

    Pluripotent stem cell derived liver cells (hepatocytes) represent a promising alternative to primary tissue for biological and clinical applications. To date, most hepatocyte maintenance and differentiation systems have relied upon the use of animal derived components. This serves as a significant barrier to large scale production and application of stem cell derived hepatocytes. Recently, the use of defined biologics has overcome those limitations in two-dimensional monolayer culture. In order to improve the cell phenotype further, three-dimensional culture systems have been employed to better mimic the in vivo situation, drawing upon materials chemistry, engineering and biology. In this review we discuss efforts in the field, to differentiate pluripotent stem cells towards hepatocytes under defined conditions. PMID:27746914

  6. Chemistry and Materials Science progress report, FY 1994. Revision 2

    SciTech Connect

    1996-01-01

    Thrust areas of the weapons-supporting research include surface science, fundamentals of the physics and processing of metals, energetic materials, etc. The laboratory directed R and D include director`s initiatives, individual projects, and transactinium science studies.

  7. Self-organisation processes in the chemistry of materials

    NASA Astrophysics Data System (ADS)

    Tretyakov, Yuri D.

    2003-08-01

    The review concerns conservative and dissipative self-organisation phenomena in those physicochemical systems, whose evolution involves formation of diverse chemically complex products, including functional ceramics, supramolecular compounds, and nanocomposites as well as fractal, template and epitaxial structures. It is demonstrated that the use of nonlinear dynamics approaches facilitates organisation of the reaction zone during the synthesis of materials under nonequilibrium conditions in an optimum manner and that biomimetism and biomineralisation processes open up new prospects for materials design.

  8. MURI Center for Materials Chemistry in the Space Environment

    DTIC Science & Technology

    2006-11-30

    coordinates for reactions associated with O( P ) processing of hydrocarbon materials. This ab initio information was used to fit PM3 semi-empirical...capability, coupled with our extant ability to generate supersonic beams of O( P ) and O( D) atoms, gives us unprecedented control over reactivity studies...reaction associated with O( P ) processing of hydrocarbon materials. Electronic structure calculations based on multiconfiguration wave functions were used

  9. Research on the development of green chemistry technology assessment techniques: a material reutilization case.

    PubMed

    Hong, Seokpyo; Ahn, Kilsoo; Kim, Sungjune; Gong, Sungyong

    2015-01-01

    This study presents a methodology that enables a quantitative assessment of green chemistry technologies. The study carries out a quantitative evaluation of a particular case of material reutilization by calculating the level of "greenness" i.e., the level of compliance with the principles of green chemistry that was achieved by implementing a green chemistry technology. The results indicate that the greenness level was enhanced by 42% compared to the pre-improvement level, thus demonstrating the economic feasibility of green chemistry. The assessment technique established in this study will serve as a useful reference for setting the direction of industry-level and government-level technological R&D and for evaluating newly developed technologies, which can greatly contribute toward gaining a competitive advantage in the global market.

  10. Research on the development of green chemistry technology assessment techniques: a material reutilization case

    PubMed Central

    Hong, Seokpyo; Ahn, Kilsoo; Kim, Sungjune; Gong, Sungyong

    2015-01-01

    Objectives This study presents a methodology that enables a quantitative assessment of green chemistry technologies. Methods The study carries out a quantitative evaluation of a particular case of material reutilization by calculating the level of “greenness” i.e., the level of compliance with the principles of green chemistry that was achieved by implementing a green chemistry technology. Results The results indicate that the greenness level was enhanced by 42% compared to the pre-improvement level, thus demonstrating the economic feasibility of green chemistry. Conclusions The assessment technique established in this study will serve as a useful reference for setting the direction of industry-level and government-level technological R&D and for evaluating newly developed technologies, which can greatly contribute toward gaining a competitive advantage in the global market. PMID:26206363

  11. 2-Methyltetrahydrofuran (2-MeTHF): a biomass-derived solvent with broad application in organic chemistry.

    PubMed

    Pace, Vittorio; Hoyos, Pilar; Castoldi, Laura; Domínguez de María, Pablo; Alcántara, Andrés R

    2012-08-01

    2-Methyl-tetrahydrofuran (2-MeTHF) can be derived from renewable resources (e.g., furfural or levulinic acid) and is a promising alternative solvent in the search for environmentally benign synthesis strategies. Its physical and chemical properties, such as its low miscibility with water, boiling point, remarkable stability compared to other cyclic-based solvents such as THF, and others make it appealing for applications in syntheses involving organometallics, organocatalysis, and biotransformations or for processing lignocellulosic materials. Interestingly, a significant number of industries have also started to assess 2-MeTHF in several synthetic procedures, often with excellent results and prospects. Likewise, preliminary toxicology assessments suggest that the use of 2-MeTHF might even be extended to more processes in pharmaceutical chemistry. This Minireview describes the properties of 2-MeTHF, the state-of-the-art of its use in synthesis, and covers several outstanding examples of its application from both industry and academia.

  12. Through the looking glass of a chemistry video game: Evaluating the effects of different MLEs presenting identical content material

    NASA Astrophysics Data System (ADS)

    Hillman, Dustin S.

    The primary goal of this study is to evaluate the effects of different media-based learning environments (MLEs) that present identical chemistry content material. This is done with four different MLEs that utilize some or all components of a chemistry-based media-based prototype video game. Examination of general chemistry student volunteers purposefully randomized to one of four different MLEs did not provide evidence that the higher the level of interactivity resulted in a more effective MLE for the chemistry content. Data suggested that the cognitive load to play the chemistry-based video game may impaired the chemistry content being presented and recalled by the students while the students watching the movie of the chemistry-based video game were able to recall the chemistry content more efficiently. Further studies in this area need to address the overall cognitive load of the different MLEs to potentially better determine what the most effective MLE may be for this chemistry content.

  13. Preparation of Lanthanide-Polymer Composite Material via Click Chemistry.

    PubMed

    Chen, Bin; Wen, Guian; Wu, Jiajie; Feng, Jiachun

    2015-10-01

    Covalently attaching lanthanide complexes to the polymer backbone can effectively reduce the clustering of lanthanides and thus become an important strategy to fully unleash their potential. In this Communication, a metal-free click reaction is used for the first time to link a lanthanide complex to the polymer matrix. A diene-bearing copolymer with anthracenylmethyl methacrylate as a monomer and a dienophile-bearing lanthanide complex with 5-maleimido-1,10-phenanthroline as the second ligand are synthesized and coupled together through a Diels-Alder cycloaddition (DA). A comparative investigation demonstrates that the composite material prepared by DA click reaction shows the highest quantum yields in the same lanthanide concentration as compared to materials prepared by widely used "directly doping" and "in situ coordinating lanthanide ions with macromolecular ligand" approaches. This work suggests that the "metal-free" DA click reaction can be a promising tool in the synthesis of high efficient lanthanide functionalized polymeric materials.

  14. Chemistry and Materials Science. Progress report, first half, FY 1993

    SciTech Connect

    Not Available

    1993-07-01

    Thrust areas of the weapons-supporting research are growth, structure, and reactivity of surfaces and thin films; uranium research; physics and processing of metals; energetic materials; etc. The laboratory-directed R and D include director`s initiatives and individual projects, and transactinium institute studies.

  15. Physics and chemistry of materials from neutron diffraction and spectroscopy

    NASA Astrophysics Data System (ADS)

    Dahlborg, Ulf; Lovesey, Stephen W.

    1991-07-01

    A short introduction to the powerful techniques of neutron diffraction and spectroscopy is illustrated largely with achievements by Swedish researchers in the past few years. Background material on sources and instrumentation is included, together with a directory of facilities routinely available to the Swedish scientific community.

  16. Toward self-constructing materials: a systems chemistry approach.

    PubMed

    Giuseppone, Nicolas

    2012-12-18

    To design the next generation of so-called "smart" materials, researchers will need to develop chemical systems that respond, adapt, and multitask. Because many of these features occur in living systems, we expect that such advanced artificial systems will be inspired by nature. In particular, these new materials should ultimately combine three key properties of life: metabolism, mutation, and self-replication. In this Account, we discuss our endeavors toward the design of such advanced functional materials. First, we focus on dynamic molecular libraries. These molecular and supramolecular chemical systems are based on mixtures of reversibly interacting molecules that are coupled within networks of thermodynamic equilibria. We will explain how the superimposition of combinatorial networks at different length scales of structural organization can provide valuable hierarchical dynamics for producing complex functional systems. In particular, our experimental results highlight why these libraries are of interest for the design of responsive materials and how their functional properties can be modulated by various chemical and physical stimuli. Then, we introduce examples in which these dynamic combinatorial systems can be coupled to kinetic feedback loops to produce self-replicating pathways that amplify a selected component from the equilibrated libraries. Finally, we discuss the discovery of highly functional self-replicating supramolecular assemblies that can transfer an electric signal in space and time. We show how these wires can be directly incorporated within an electronic nanocircuit by self-organization and functional feedback loops. Because the network topologies act as complex algorithms to process information, we present these systems in this order to provide context for their potential for extending the current generation of responsive materials. We propose a general description for a potential autonomous (self-constructing) material. Such a system

  17. Applying flow chemistry: methods, materials, and multistep synthesis.

    PubMed

    McQuade, D Tyler; Seeberger, Peter H

    2013-07-05

    The synthesis of complex molecules requires control over both chemical reactivity and reaction conditions. While reactivity drives the majority of chemical discovery, advances in reaction condition control have accelerated method development/discovery. Recent tools include automated synthesizers and flow reactors. In this Synopsis, we describe how flow reactors have enabled chemical advances in our groups in the areas of single-stage reactions, materials synthesis, and multistep reactions. In each section, we detail the lessons learned and propose future directions.

  18. Evolution in medicinal chemistry of ursolic acid derivatives as anticancer agents.

    PubMed

    Chen, Haijun; Gao, Yu; Wang, Ailan; Zhou, Xiaobin; Zheng, Yunquan; Zhou, Jia

    2015-03-06

    Currently, there is a renewed interest in common dietaries and plant-based traditional medicines for the prevention and treatment of cancer. In the search for potential anticancer agents from natural sources, ursolic acid (UA), a pentacyclic triterpenoid widely found in various medicinal herbs and fruits, exhibits powerful biological effects including its attractive anticancer activity against various types of cancer cells. However, the limited solubility, rapid metabolism and poor bioavailability of UA restricted its further clinical applications. In the past decade, with substantial progress toward the development of new chemical entities for the treatment of cancer, numerous UA derivatives have been designed and prepared to overcome its disadvantages. Despite extensive effort, discovery of effective UA derivatives has so far met with only limited success. This review summarizes the current status of the structural diversity and evolution in medicinal chemistry of UA analogues and provides a detailed discussion of future direction for further research in the chemical modifications of UA.

  19. Evolution in Medicinal Chemistry of Ursolic Acid Derivatives as Anticancer Agents

    PubMed Central

    Chen, Haijun; Gao, Yu; Wang, Ailan; Zhou, Xiaobin; Zheng, Yunquan; Zhou, Jia

    2015-01-01

    Currently, there is a renewed interest in common dietaries and plant-based traditional medicines for the prevention and treatment of cancer. In the search for potential anticancer agents from natural sources, ursolic acid (UA), a pentacyclic triterpenoid widely found in various medicinal herbs and fruits, exhibits powerful biological effects including its attractive anticancer activity against various types of cancer cells. However, the limited solubility, rapid metabolism and poor bioavailability of UA restricted its further clinical applications. In the past decade, with substantial progress toward the development of new chemical entities for the treatment of cancer, numerous UA derivatives have been designed and prepared to overcome its disadvantages. Despite extensive effort, discovery of effective UA derivatives has so far met with only limited success. This review summarizes the current status of the structural diversity and evolution in medicinal chemistry of UA analogues and provides a detailed discussion of future direction for further research in the chemical modifications of UA. PMID:25617694

  20. Synthesis and cytotoxicity of triterpenoids derived from betulin and betulinic acid via click chemistry.

    PubMed

    Shi, Wei; Tang, Ning; Yan, Wei-Dong

    2015-01-01

    In this study, a series of triazole substituted betulin and betulinic acid derivatives was designed and synthesized via click chemistry at C-30 position. Eighteen target compounds were evaluated in vitro for their antitumor activities against leukemia cell-line HL-60. Seventeen compounds have not reported before. The cytotoxic experiment showed that most of betulinic acid derived triazoles have higher cytotoxic profile than betulinic acid. Among them, compound 30-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl] betulinic acid (7b) showed the best IC50 value (1.3 μM) against leukemia cell-line HL-60 (eight- to ninefold higher potency than betulinic acid).

  1. Teachers Implementing Context-Based Teaching Materials: A Framework for Case-Analysis in Chemistry

    ERIC Educational Resources Information Center

    Vos, Martin A. J.; Taconis, Ruurd; Jochems, Wim M. G.; Pilot, Albert

    2010-01-01

    We present a framework for analysing the interplay between context-based teaching material and teachers, and for evaluating the adequacy of the resulting implementation of context-based pedagogy in chemistry classroom practice. The development of the framework is described, including an account of its theoretical foundations. The framework needs…

  2. Chemistry and material science at the cell surface

    PubMed Central

    Zhao, Weian; Teo, Grace Sock Leng; Kumar, Namit; Karp, Jeffrey M.

    2011-01-01

    Cell surfaces are fertile ground for chemists and material scientists to manipulate or augment cell functions and phenotypes. This not only helps to answer basic biology questions but also has diagnostic and therapeutic applications. In this review, we summarize the most recent advances in the engineering of the cell surface. In particular, we focus on the potential applications of surface engineered cells for 1) targeting cells to desirable sites in cell therapy, 2) programming assembly of cells for tissue engineering, 3) bioimaging and sensing, and ultimately 4) manipulating cell biology. PMID:21857791

  3. Hydrolases in Polymer Chemistry: Chemoenzymatic Approaches to Polymeric Materials

    NASA Astrophysics Data System (ADS)

    Heise, Andreas; Palmans, Anja R. A.

    Lipases show high activity in the polymerization of a range of monomers using ring-opening polymerization and polycondensation. The range of polymer structures from this enzymatic polymerization can be further increased by combination with chemical methods. This paper reviews the developments of the last 5-8 years in chemoenzymatic strategies towards polymeric materials. Special emphasis is on the synthesis of polymer architectures like block and graft copolymers and polymer networks. Moreover, the combination of chemical and enzymatic catalysis for the synthesis of unique chiral polymers is highlighted.

  4. Organometallic chemistry meets crystal engineering to give responsive crystalline materials.

    PubMed

    Bacchi, A; Pelagatti, P

    2016-01-25

    Dynamically porous crystalline materials have been obtained by engineering organometallic molecules. This feature article deals with organometallic wheel-and-axle compounds, molecules with two relatively bulky groups (wheels) connected by a linear spacer. The wheels are represented by half-sandwich Ru(ii) moieties, while the spacer can be covalent or supramolecular in character. Covalent spacers are obtained using divergent bidentate ligands connecting two [(arene)RuX2] groups. Supramolecular spacers are instead obtained by exploiting the dimerization of COOH or C(O)NH2 groups appended to N-based ligands. A careful choice of ligand functional groups and X ligands leads to the isolation of crystalline materials with remarkable host-guest properties, evidenced by the possibility of reversibly capturing/releasing volatile guests through heterogenous solid-gas reactions. Structural correlations between the crystalline arrangement of the apohost and the host-guest compounds allow us to envisage the structural path followed by the system during the exchange processes.

  5. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure

    SciTech Connect

    Robertson, Ian M.; Johnson, Duane D.

    2014-06-21

    To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum

  6. Thioborates: potential nonlinear optical materials with rich structural chemistry.

    PubMed

    Lian, Yu-Kun; Wu, Li-Ming; Chen, Ling

    2017-03-27

    Nonlinear optical (NLO) crystal materials with good performance are urgently needed. Various compounds have been explored to date. Metal chalcogenides and borates are common sources of potential NLO materials with desirable properties, particularly in the IR and UV regions, respectively. However, these two types of crystals have their specific drawbacks. Thioborates, as an emerging system, have unique advantages by combining the merits of borates and sulfides, i.e., the high laser damage thresholds and rich structural diversity of borates with large optical nonlinearity and the favorable transparency range of sulfides. However, only a limited number of thioborates are known. This paper summarizes the known thioborates according to structural motifs that range from zero-dimension to three-dimension, most of which are formed by sharing corners of the basic building units (BS3)(3-) and (BS4)(5-). Although nearly one-third of the known thioborates are noncentrosymmetric, most of their properties, especially their NLO behaviors, are unexplored. Further attempts and additional investigations are required with respect to design syntheses, property improvements and micro-mechanism studies.

  7. Crystal Chemistry and Ceramic Processing of Rare Earth Chalcogenide Optical and Electronic Materials

    NASA Astrophysics Data System (ADS)

    Vaughan, Cheryl Marie

    1990-01-01

    The thesis is concerned with the development of new IR transmitting materials for the 8-14 micrometer atomspheric window. The strategy was to investigate, in detail, the synthesis, crystal chemistry, processing, optical, and electronic properties of the rare earth sulfide as candidate materials. The rare earths crystallize in five known structures. Study of their temperature stabilities during long reaction times showed that alpha (orthorhombic, Pnma) exists as the low temperature form, and gamma (cubic, I| 43d) exists as the high temperature form in the large rare earths. Delta (monoclinic, P2/m) exists in the smaller rare earths from Ho through Tm over all temperature ranges, and episilon (trigonal, R| 3c) forms from Yb and Lu. Beta (tetragonal, I4/acd), which is reported in literature as a mid temperature range, oxygen stabilized rare earth sulfide, appears to be an oxysulfide and is an intermediate step between the oxide and sulfide from La through Nd. Extremely fine-grained precursor oxides were synthesized by evaporative decomposition of solution. An ultrasonic dispersion of aqueous nitrate salts is misted into a hot walled furnace. The 2-5 micrometer resulting oxides were predominantly well-crystallized spherical particles. The sesquisulfides could be readily synthesized by direct reaction of the oxides with flowing H_2S in the presence of graphite. These reactive, fine-grained, EDS-derived sulfides could be sintered into ceramic compacts that achieved 92 -98 percent of theoretical density. Sintering temperatures from 1200^circ-1400 ^circC and time of 80-120 minutes in flowing H_2S produced the best ceramics. This method of preparation is superior to the method using stock 25-35 micrometer starting materials which only received 70-78 percent of theoretical density. The measurement of the electronic absorption edge yielded band gaps of 1.6-2.6 eV. The first-order transverse and longitudinal phonon frequencies obtained by specular reflectance FTIR spectroscopy

  8. Material properties derived from three-dimensional shape representations.

    PubMed

    Marlow, Phillip J; Anderson, Barton L

    2015-10-01

    Retinal image structure is due to a complex mixture of physical sources that includes the surface's 3D shape, light-reflectance and transmittance properties, and the light field. The visual system can somehow discriminate between these different sources of image structure and recover information about the objects and surfaces in the scene. There has been significant debate about the nature of the representations that are used to derive surface reflectance properties such as specularity (gloss). Specularity could be derived either directly from 2D image properties or by exploiting information that can only be derived from representations in which 3D shape has been made explicit. We recently provided evidence that 3D shape information can play a critical role in the perception of material specularity, but the shape manipulation in our prior study also significantly changed 2D image properties (Marlow, Todorović, & Anderson, 2015). Here, we held fixed all monocularly visible 2D image properties and manipulated 3D shape stereoscopically. When binocularly fused, the depicted 3D shapes induced striking transformations in the surfaces' apparent material properties, which vary from matte to 'metallic'. Our psychophysical measurements of perceived specularity reveal that 3D shape information can play a critical role in material perception for both singly-curved surfaces and more complex geometries that curve in two directions. These results provide strong evidence that the perception of material specularity can depend on physical constraints derived from representations in which three-dimensional shape has been made explicit.

  9. The Chemistry and Perception of Fluorescent White Textile Materials

    NASA Astrophysics Data System (ADS)

    Xu, Changhai

    Cationic bleach activators (CBA) are precursors to perhydroxyl compounds that, when activated, have higher oxidation potential and potentially improved bleaching performance compared to common oxidizing agents such as hydrogen peroxide. CBAs were first reported in 1997 by Proctor & Gamble Co., and have been further developed at North Carolina State University. To date, an effective low temperature bleaching system has not been developed that offers sufficient economic improvement over existing bleaching systems. The primary purpose of this research was to develop new methods and understand key variables required for achieving enhanced whiteness of textile materials using bleach activators with or without the presence of fluorescence. A new optimized low temperature bleaching system using novel lactam-based bleach activators was developed and the effect of UV content of light sources on the whiteness of fluorescent white textile materials was evaluated. A novel class of bleach activators was synthesized by introducing benzoylcaprolactam group into a stilbene system shown as follows:* While solubility, purification and hydrolytic stability of the compounds were problematic, a new approach to low pH (pH 7-9) and low temperature (50-70°C) bleaching was found using a butyrolactam-based cationic bleach activator, N-[4-(triethylammonio methyl)benzoyl]-butyrolactam chloride (TBBC), using a central composite design (CCD) of experiment. The CCD bleaching experiments showed that cationic bleach activators are less effective with high concentrations of hydrogen peroxide in high alkaline solutions. Also a 2FI model predicted the optimized bleaching performance on 100% cotton at near neutral pH and temperatures around 50°C, in which the dosage of TBBC is the most important factor affecting the bleaching performance. This prediction was validated experimentally during bleaching of bamboo and cotton fibers. In addition, this study confirmed the hypothesis that cationic bleach

  10. Oils and fats as renewable raw materials in chemistry.

    PubMed

    Biermann, Ursula; Bornscheuer, Uwe; Meier, Michael A R; Metzger, Jürgen O; Schäfer, Hans J

    2011-04-18

    Oils and fats of vegetable and animal origin have been the most important renewable feedstock of the chemical industry in the past and in the present. A tremendous geographical and feedstock shift of oleochemical production has taken place from North America and Europe to southeast Asia and from tallow to palm oil. It will be important to introduce and to cultivate more and new oil plants containing fatty acids with interesting and desired properties for chemical utilization while simultaneously increasing the agricultural biodiversity. The problem of the industrial utilization of food plant oils has become more urgent with the development of the global biodiesel production. The remarkable advances made during the last decade in organic synthesis, catalysis, and biotechnology using plant oils and the basic oleochemicals derived from them will be reported, including, for example, ω-functionalization of fatty acids containing internal double bonds, application of the olefin metathesis reaction, and de novo synthesis of fatty acids from abundantly available renewable carbon sources. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Biologically-Derived Photonic Materials for Thermal Protection Systems

    NASA Technical Reports Server (NTRS)

    Johnson, Sylvia M.; Squire, Thomas H.; Lawson, John W.; Gusman, Michael; Lau, K.-H.; Sanjurjo, Angel

    2014-01-01

    Space vehicles entering a planetary atmosphere at high velocity can be subject to substantial radiative heating from the shock layer in addition to the convective heating caused by the flow of hot gas past the vehicle surface. The radiative component can be very high but of a short duration. Approaches to combat this effect include investigation of various materials to reflect the radiation. Photonic materials can be used to reflect radiation. The wavelengths reflected depend on the length scale of the ordered microstructure. Fabricating photonic structures, such as layers, can be time consuming and expensive. We have used a biologically-derived material as the template for forming a high temperature photonic material that could be incorporated into a heatshield thermal protection material.

  12. Chemistry and Materials Science Directorate Annual Report 2003

    SciTech Connect

    Diaz de la Rubia, T; Shang, S P; Kitrinos, G A; Fluss, M; Westbrook, C; Rennie, G

    2004-04-21

    Evolving challenges and solid accomplishments define the year 2003 for us. Our scientific breakthroughs validate our strategic directions and reaffirm our critical role in fulfilling the Laboratory's missions. Our growth continues in new research projects and significant new programmatic support. Our mission is clear: to enable the Laboratory to accomplish its primary mission through excellence in the chemical and materials sciences. The directorate's common theme and determination has remained constant: Deliver on our commitments, while anticipating and capitalizing on opportunities through innovation in science and technology. In this, the 2003 Annual Report, we describe how our science is built around a strategic plan with four organizing themes, each with key scientific accomplishments by our staff and collaborators. Our strategic plan is synergistic with the Laboratory's Long-Range Science and Technology Plan, which identifies six areas of institutional research and development strategy. This 2003 CMS Annual Report is organized into two major sections: research themes and dynamic teams. The research-theme section addresses challenges, achievements, and new frontiers within each of the four research themes. The dynamic-teams section illustrates the directorate's organizational structure of divisions, centers, and institutes that supports a team environment across disciplinary and institutional boundaries. The research presented gives substantive examples of how we are proceeding in each of these four theme areas and how they are aligned with the institutional strategy. Our organizational structure offers an environment of collaborative problem-solving opportunities, an environment that attracts and retains the best and the brightest from across the Laboratory and around the world.

  13. Progressive macromolecular self-assembly: from biomimetic chemistry to bio-inspired materials.

    PubMed

    Zhao, Yu; Sakai, Fuji; Su, Lu; Liu, Yijiang; Wei, Kongchang; Chen, Guosong; Jiang, Ming

    2013-10-04

    Macromolecular self-assembly (MSA) has been an active and fruitful research field since the 1980s, especially in this new century, which is promoted by the remarkable developments in controlled radical polymerization in polymer chemistry, etc. and driven by the demands in bio-related investigations and applications. In this review, we try to summarize the trends and recent progress in MSA in relation to biomimetic chemistry and bio-inspired materials. Our paper covers representative achievements in the fabrication of artificial building blocks for life, cell-inspired biomimetic materials, and macromolecular assemblies mimicking the functions of natural materials and their applications. It is true that the current status of the deliberately designed and obtained nano-objects based on MSA including a variety of micelles, multicompartment vesicles, and some hybrid and complex nano-objects is at their very first stage to mimic nature, but significant and encouraging progress has been made in achieving a certain similarity in morphologies or properties to that of natural ones. Such achievements also demonstrate that MSA has played an important and irreplaceable role in the grand and long-standing research of biomimetic and bio-inspired materials, the future success of which depends on mutual and persistent efforts in polymer science, material science, supramolecular chemistry, and biology.

  14. Neutron vibrational spectroscopic studies of novel tire-derived carbon materials

    DOE PAGES

    Li, Yunchao; Cheng, Yongqiang; Daemen, Luke L.; ...

    2017-08-11

    Sulfonated tire-derived carbons have been demonstrated to be high value-added carbon products of tire recycling in several energy storage system applications including lithium, sodium, potassium ion batteries and supercapacitors. In this paper, we compared different temperature pyrolyzed sulfonated tire-derived carbons with commercial graphite and unmodified/non-functionalized tire-derived carbon by studying the surface chemistry and properties, vibrational spectroscopy of the molecular structure, chemical bonding such as C–H bonding, and intermolecular interactions of the carbon materials. The nitrogen adsorption–desorption studies revealed the tailored micro and meso pore size distribution of the carbon during the sulfonation process. XPS and neutron vibrational spectra showed thatmore » the sulfonation of the initial raw tire powders could remove the aliphatic hydrogen containing groups ([double bond splayed left]CH2 and –CH3 groups) and reduce the number of heteroatoms that connect to carbon. The absence of these functional groups could effectively improve the first cycle efficiency of the material in rechargeable batteries. Meanwhile, the introduced –SO3H functional group helped in producing terminal H at the edge of the sp2 bonded graphite-like layers. Finally, this study reveals the influence of the sulfonation process on the recovered hard carbon from used tires and provides a pathway to develop and improve advanced energy storage materials.« less

  15. Neutron vibrational spectroscopic studies of novel tire-derived carbon materials.

    PubMed

    Li, Yunchao; Cheng, Yongqiang; Daemen, Luke L; Veith, Gabriel M; Levine, Alan M; Lee, Richard J; Mahurin, Shannon M; Dai, Sheng; Naskar, Amit K; Paranthaman, Mariappan Parans

    2017-08-23

    Sulfonated tire-derived carbons have been demonstrated to be high value-added carbon products of tire recycling in several energy storage system applications including lithium, sodium, potassium ion batteries and supercapacitors. In this communication, we compared different temperature pyrolyzed sulfonated tire-derived carbons with commercial graphite and unmodified/non-functionalized tire-derived carbon by studying the surface chemistry and properties, vibrational spectroscopy of the molecular structure, chemical bonding such as C-H bonding, and intermolecular interactions of the carbon materials. The nitrogen adsorption-desorption studies revealed the tailored micro and meso pore size distribution of the carbon during the sulfonation process. XPS and neutron vibrational spectra showed that the sulfonation of the initial raw tire powders could remove the aliphatic hydrogen containing groups ([double bond splayed left]CH2 and -CH3 groups) and reduce the number of heteroatoms that connect to carbon. The absence of these functional groups could effectively improve the first cycle efficiency of the material in rechargeable batteries. Meanwhile, the introduced -SO3H functional group helped in producing terminal H at the edge of the sp(2) bonded graphite-like layers. This study reveals the influence of the sulfonation process on the recovered hard carbon from used tires and provides a pathway to develop and improve advanced energy storage materials.

  16. Dense velocity reconstruction from tomographic PTV with material derivatives

    NASA Astrophysics Data System (ADS)

    Schneiders, Jan F. G.; Scarano, Fulvio

    2016-09-01

    A method is proposed to reconstruct the instantaneous velocity field from time-resolved volumetric particle tracking velocimetry (PTV, e.g., 3D-PTV, tomographic PTV and Shake-the-Box), employing both the instantaneous velocity and the velocity material derivative of the sparse tracer particles. The constraint to the measured temporal derivative of the PTV particle tracks improves the consistency of the reconstructed velocity field. The method is christened as pouring time into space, as it leverages temporal information to increase the spatial resolution of volumetric PTV measurements. This approach becomes relevant in cases where the spatial resolution is limited by the seeding concentration. The method solves an optimization problem to find the vorticity and velocity fields that minimize a cost function, which includes next to instantaneous velocity, also the velocity material derivative. The velocity and its material derivative are related through the vorticity transport equation, and the cost function is minimized using the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm. The procedure is assessed numerically with a simulated PTV experiment in a turbulent boundary layer from a direct numerical simulation (DNS). The experimental validation considers a tomographic particle image velocimetry (PIV) experiment in a similar turbulent boundary layer and the additional case of a jet flow. The proposed technique (`vortex-in-cell plus', VIC+) is compared to tomographic PIV analysis (3D iterative cross-correlation), PTV interpolation methods (linear and adaptive Gaussian windowing) and to vortex-in-cell (VIC) interpolation without the material derivative. A visible increase in resolved details in the turbulent structures is obtained with the VIC+ approach, both in numerical simulations and experiments. This results in a more accurate determination of the turbulent stresses distribution in turbulent boundary layer investigations. Data from a jet

  17. Discovery and development of natural product-derived chemotherapeutic agents based on a medicinal chemistry approach.

    PubMed

    Lee, Kuo-Hsiung

    2010-03-26

    Medicinal plants have long been an excellent source of pharmaceutical agents. Accordingly, the long-term objectives of the author's research program are to discover and design new chemotherapeutic agents based on plant-derived compound leads by using a medicinal chemistry approach, which is a combination of chemistry and biology. Different examples of promising bioactive natural products and their synthetic analogues, including sesquiterpene lactones, quassinoids, naphthoquinones, phenylquinolones, dithiophenediones, neo-tanshinlactone, tylophorine, suksdorfin, DCK, and DCP, will be presented with respect to their discovery and preclinical development as potential clinical trial candidates. Research approaches include bioactivity- or mechanism of action-directed isolation and characterization of active compounds, rational drug design-based modification and analogue synthesis, and structure-activity relationship and mechanism of action studies. Current clinical trial agents discovered by the Natural Products Research Laboratories, University of North Carolina, include bevirimat (dimethyl succinyl betulinic acid), which is now in phase IIb trials for treating AIDS. Bevirimat is also the first in a new class of HIV drug candidates called "maturation inhibitors". In addition, an etoposide analogue, GL-331, progressed to anticancer phase II clinical trials, and the curcumin analogue JC-9 is in phase II clinical trials for treating acne and in development for trials against prostate cancer. The discovery and development of these clinical trial candidates will also be discussed.

  18. Classical Challenges in the Physical Chemistry of Polymer Networks and the Design of New Materials.

    PubMed

    Wang, Rui; Sing, Michelle K; Avery, Reginald K; Souza, Bruno S; Kim, Minkyu; Olsen, Bradley D

    2016-12-20

    Polymer networks are widely used from commodity to biomedical materials. The space-spanning, net-like structure gives polymer networks their advantageous mechanical and dynamic properties, the most essential factor that governs their responses to external electrical, thermal, and chemical stimuli. Despite the ubiquity of applications and a century of active research on these materials, the way that chemistry and processing interact to yield the final structure and the material properties of polymer networks is not fully understood, which leads to a number of classical challenges in the physical chemistry of gels. Fundamentally, it is not yet possible to quantitatively predict the mechanical response of a polymer network based on its chemical design, limiting our ability to understand and characterize the nanostructure of gels and rationally design new materials. In this Account, we summarize our recent theoretical and experimental approaches to study the physical chemistry of polymer networks. First, our understanding of the impact of molecular defects on topology and elasticity of polymer networks is discussed. By systematically incorporating the effects of different orders of loop structure, we develop a kinetic graph theory and real elastic network theory that bridge the chemical design, the network topology, and the mechanical properties of the gel. These theories show good agreement with the recent experimental data without any fitting parameters. Next, associative polymer gel dynamics is discussed, focusing on our evolving understanding of the effect of transient bonds on the mechanical response. Using forced Rayleigh scattering (FRS), we are able to probe diffusivity across a wide range of length and time scales in gels. A superdiffusive region is observed in different associative network systems, which can be captured by a two-state kinetic model. Further, the effects of the architecture and chemistry of polymer chains on gel nanostructure are studied. By

  19. New trends in chemistry and materials science in extremely tight space

    SciTech Connect

    Song, Yang; Manaa, M. Riad

    2012-01-26

    Pressure plays a critical role in regulating the structures and properties of materials. Since Percy Bridgeman was recognized by the 1946 Nobel Prize in Physics for his contribution in high-pressure physics, high-pressure research has remained an interdisciplinary scientific frontier with many extraordinary breakthroughs. Over the past decade or so, in particular, high-pressure chemistry and materials research has undergone major advances with the discovery of numerous exotic structures and properties. Furthermore, brand new classes of inorganic materials of unusual stoichiometries and crystal structures, which have a wide range of optical, mechanical, electronic and magnetic properties, have been produced at high pressures.

  20. New trends in chemistry and materials science in extremely tight space

    DOE PAGES

    Song, Yang; Manaa, M. Riad

    2012-01-26

    Pressure plays a critical role in regulating the structures and properties of materials. Since Percy Bridgeman was recognized by the 1946 Nobel Prize in Physics for his contribution in high-pressure physics, high-pressure research has remained an interdisciplinary scientific frontier with many extraordinary breakthroughs. Over the past decade or so, in particular, high-pressure chemistry and materials research has undergone major advances with the discovery of numerous exotic structures and properties. Furthermore, brand new classes of inorganic materials of unusual stoichiometries and crystal structures, which have a wide range of optical, mechanical, electronic and magnetic properties, have been produced at high pressures.

  1. Synthesis of camphecene derivatives using click chemistry methodology and study of their antiviral activity.

    PubMed

    Artyushin, Oleg I; Sharova, Elena V; Vinogradova, Natalya M; Genkina, Galina K; Moiseeva, Aleksandra A; Klemenkova, Zinaida S; Orshanskaya, Iana R; Shtro, Anna A; Kadyrova, Renata A; Zarubaev, Vladimir V; Yarovaya, Olga I; Salakhutdinov, Nariman F; Brel, Valery K

    2017-03-22

    A series of seventeen tetrazole derivatives of 1,7,7-trimethyl-[2.2.1]bicycloheptane were synthesized using click chemistry methodology and characterized by spectral data. Studies of cytotoxicity and in vitro antiviral activity against influenza virus A/Puerto Rico/8/34 (H1N1) in MDCK cells of the compounds obtained were performed. The structure-activity relationship analysis suggests that to possess virus-inhibiting activity, the compounds of this group should bear oxygen atom with a short linker (C2-C4), either as a hydroxyl group (18, 19, 29), keto-group (21) or as a part of a heterocycle (24). These compounds demonstrated low cytotoxicity along with high anti-viral activity.

  2. Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences

    PubMed Central

    Qian, Guang-Rui; Niu, Haiyang; Hu, Chao-Hao; Oganov, Artem R.; Zeng, Qingfeng; Zhou, Huai-Ying

    2016-01-01

    Nitrogen hydrides, e.g., ammonia (NH3), hydrazine (N2H4) and hydrazoic acid (HN3), are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and because of the hopes of discovering high-energy-density materials. Here, we have performed a systematic investigation on the structural stability of N-H system in a pressure range up to 800 GPa through evolutionary structure prediction. Surprisingly, we found that high pressure stabilizes a series of previously unreported compounds with peculiar structural and electronic properties, such as the N4H, N3H, N2H and NH phases composed of nitrogen backbones, the N9H4 phase containing two-dimensional metallic nitrogen planes and novel N8H, NH2, N3H7, NH4 and NH5 molecular phases. Another surprise is that NH3 becomes thermodynamically unstable above ~460 GPa. We found that high-pressure chemistry of hydronitrogens is much more diverse than hydrocarbon chemistry at normal conditions, leading to expectations that N-H-O and N-H-O-S systems under pressure are likely to possess richer chemistry than the known organic chemistry. This, in turn, opens a possibility of nitrogen-based life at high pressure. The predicted phase diagram of the N-H system also provides a reference for synthesis of high-energy-density materials. PMID:27193059

  3. Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences

    NASA Astrophysics Data System (ADS)

    Qian, Guang-Rui; Niu, Haiyang; Hu, Chao-Hao; Oganov, Artem R.; Zeng, Qingfeng; Zhou, Huai-Ying

    2016-05-01

    Nitrogen hydrides, e.g., ammonia (NH3), hydrazine (N2H4) and hydrazoic acid (HN3), are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and because of the hopes of discovering high-energy-density materials. Here, we have performed a systematic investigation on the structural stability of N-H system in a pressure range up to 800 GPa through evolutionary structure prediction. Surprisingly, we found that high pressure stabilizes a series of previously unreported compounds with peculiar structural and electronic properties, such as the N4H, N3H, N2H and NH phases composed of nitrogen backbones, the N9H4 phase containing two-dimensional metallic nitrogen planes and novel N8H, NH2, N3H7, NH4 and NH5 molecular phases. Another surprise is that NH3 becomes thermodynamically unstable above ~460 GPa. We found that high-pressure chemistry of hydronitrogens is much more diverse than hydrocarbon chemistry at normal conditions, leading to expectations that N-H-O and N-H-O-S systems under pressure are likely to possess richer chemistry than the known organic chemistry. This, in turn, opens a possibility of nitrogen-based life at high pressure. The predicted phase diagram of the N-H system also provides a reference for synthesis of high-energy-density materials.

  4. Ionic Liquids as a Basis Context for Developing High school Chemistry Teaching Materials

    NASA Astrophysics Data System (ADS)

    Hernani; Mudzakir, A.; Sumarna, O.

    2017-02-01

    This research aims to produce a map of connectedness highschool chemical content with the context of the modern chemical materials applications based on ionic liquids. The research method is content analysis of journal articles related to the ionic liquid materials and the textbooks of high school chemistry and textbooks of general chemistry at the university. The instrument used is the development format of basic text that connect and combine content and context. The results showed the connectedness between: (1) the context lubricants ionic liquid with the content of ionic bonding, covalent bonding, metal bonding, interaction between the particles of matter, the elements of main group, the elements of transition group, and the classification of macromolecules; (2) the context of fuel cell electrolite with the content of ionic bonding, covalent bonding, metal bonding, interaction between the particles of matter, Volta cell, and electrolysis cell; (3) the contect of nanocellulose with the content of ionic bonding, covalent bonding, metal bonding, interaction between the particles of matter, colloid, carbon compound, and the classification of macromolecules; and (4) the context of artificial muscle system with the content of ionic bond, covalent bond, metal bonding, interaction between the particles of matter, hydrocarbons, electrolytes and non-electrolytes, and the classification of macromolecules. Based on the result of this content analysis, the context of ionic liquid is predicted can be utilized for the enrichment of high school chemistry and has the potential to become teaching material’s context of high school chemistry in the future.

  5. Cu(II) coordination chemistry of patellamide derivatives: possible biological functions of cyclic pseudopeptides.

    PubMed

    Comba, Peter; Dovalil, Nina; Gahan, Lawrence R; Haberhauer, Gebhard; Hanson, Graeme R; Noble, Christopher J; Seibold, Björn; Vadivelu, Prabha

    2012-02-27

    Two synthetic derivatives of the naturally occurring cyclic pseudooctapeptides patellamide  A-F and ascidiacyclamide, that is, H(4)pat(2), H(4)pat(3), as well as their Cu(II) complexes are described. These cyclic peptide derivatives differ from the naturally occurring macrocycles by the variation of the incorporated heterocyclic donor groups and the configuration of the amino acids connecting the heterocycles. The exchange of the oxazoline and thiazole groups by dimethylimidazoles or methyloxazoles leads to more rigid macrocycles, and the changes in the configuration of the side chains leads to significant differences in the folding of the cyclic peptides. These variations allow a detailed study of the various possible structural changes on the chemistry of the Cu(II) complexes formed. The coordination of Cu(II) with these macrocyclic species was monitored by high-resolution electrospray mass spectrometry (ESI-MS), spectrophotometric (UV/Vis) and circular dichroic (CD) titrations, and electron paramagnetic resonance (EPR) spectroscopy. Density functional theory (DFT) calculations and molecular mechanics (MM) simulations have been used to model the structures of the Cu(II) complexes and provide a detailed understanding of their geometric preferences and conformational flexibility. This is related to the Cu(II) coordination chemistry and the reactivity of the dinuclear Cu(II) complexes towards CO(2) fixation. The variation observed between the natural and various synthetic peptide systems enables conclusions about structure-reactivity correlations, and our results also provide information on why nature might have chosen oxazolines and thiazoles as incorporated heterocycles. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Characteristics of and sorption to biochars derived from waste material

    NASA Astrophysics Data System (ADS)

    Sun, Huichao; Kah, Melanie; Sigmund, Gabriel; Hofmann, Thilo

    2015-04-01

    Biochars can exhibit a high sorption potential towards heavy metals and organic contaminants in various environmental matrices (e.g., water, soil). They have therefore been proposed for environmental remediation purposes to sequester contaminants. To date, most studies have focused on the physicochemical and sorption properties of mineral phases poor biochars, which are typically produced from plant residues. Only little knowledge is available for biochars derived from human and animal waste material, which are typically characterized by high mineral contents (e.g., sewage sludge, manure). Using human and animal waste as source material to produce biochars would support the development of attractive combined strategies for waste management and remediation. The potential impact of mineral phases on the physicochemical and sorption properties of biochars requires further studies so that the potential as sorbent material can be evaluated. With this purpose, different source material biochars were produced at 200°C, 350°C and 500°C, to yield a series of biochars representing a range of mineral content. The derived biochars from wood shavings (<1% ash), sewage sludge (50-70% ash) and pig manure (30-60% ash), as well as a commercial biochar derived from grain husks (40% ash), were extensively characterized (e.g., element composition, surface area, porosity, Fourier transform infrared spectroscopy). The contents of potentially toxic elements (i.e., heavy metals and polycyclic aromatic hydrocarbons) of all materials were within the guidelines values proposed by the International Biochar Initiative, indicating their suitability for environmental application. Single point sorption coefficients for the model sorbate pyrene were measured to investigate the effect of mineral content, feedstock, pyrolysis temperature, particle size fractions and acid demineralization on sorption behavior. Overall, sorption of pyrene was strong for all materials (4 < Log Kd < 6.5 L

  7. Sol Gel-Derived SBA-16 Mesoporous Material

    PubMed Central

    Rivera-Muñoz, Eric M.; Huirache-Acuña, Rafael

    2010-01-01

    The aim of this article is to review current knowledge related to the synthesis and characterization of sol gel-derived SBA-16 mesoporous silicas, as well as a review of the state of the art in this issue, to take stock of knowledge about current and future applications. The ease of the method of preparation, the orderly structure, size and shape of their pores and control, all these achievable through simple changes in the method of synthesis, makes SBA-16 a very versatile material, potentially applicable in many areas of science and molecular engineering of materials. PMID:20957080

  8. Gas turbine materials evaluation program utilizing coal derived gaseous fuel

    NASA Astrophysics Data System (ADS)

    Williams, M. L.; Yates, C. C.; Manning, G. B.; Peterson, R. R.

    1981-03-01

    A gas turbine materials evaluation test facility under the sponsorship of the U.S. Department of Energy is described. The objective of the mobile test facility is to obtain dynamic and static test data on the erosion/corrosion characteristics of materials exposed to the hot products of the combustion of coal-derived fuels. The engine being utilized for the tests is the WR 24-7 aircraft turbojet unit reconfigurated to burn coke oven gas. Approximately 100 hours of engine operating time have been logged to date.

  9. Hazardous materials: chemistry and safe handling aspects of flammable, toxic and radioactive materials. A course of study

    SciTech Connect

    Smith, M.W.

    1983-01-01

    The subject of this dissertation is a one semester, three credit course designed for students who have taken at least twelve credits college chemistry, and for high school teachers as a continuing education course. The need for such a course arises from the increased concern for safety in recent years and the introduction of many regulations of which the working chemist should be aware, notably those issued by the Occupational Safety and Health Administration. A few colleges have recently started to offer courses in laboratory safety to undergraduate and graduate chemistry students. Thus, there is a need for the development of courses in which chemical safety is taught. This course is divided into three units: 1) flammable materials; 2) toxic materials; and 3) radioactive materials. Each unit is self contained and could be taught separately as a one credit course. The material necessary for lecture presentation is given in the text of this dissertation: there are about seven topics in each unit. The chemical properties of selected substances are emphasized. Examples of governmental regulations are given, and there are sample examination questions for each unit and homework assignments that require the use of reference sources. Laboratory exercises are included to enable students to gain experience in the safe handling of hazardous chemicals and of some equipment and instruments used to analyze and study flammable, toxic and radioactive materials.

  10. Analytical Chemistry with Silica Sol-Gels: Traditional Routes to New Materials for Chemical Analysis

    NASA Astrophysics Data System (ADS)

    Walcarius, Alain; Collinson, Maryanne M.

    2009-07-01

    The versatility of sol-gel chemistry enables us to generate a wide range of silica and organosilica materials with controlled structure, composition, morphology and porosity. These materials’ hosting and recognition properties, as well as their wide-open structures containing many easily accessible active sites, make them particularly attractive for analytical purposes. In this review, we summarize the importance of silica sol-gels in analytical chemistry by providing examples from the separation sciences, optical and electrochemical sensors, molecular imprinting, and biosensors. Recent work suggests that manipulating the structure and composition of these materials at different scales (from molecular to macromolecular states and/or from micro- to meso- and/or macroporous levels) promises to generate chemical and biochemical sensing devices with improved selectivity and sensitivity.

  11. Design of Bioinorganic Materials at the Interface of Coordination and Biosupramolecular Chemistry.

    PubMed

    Maity, Basudev; Ueno, Takafumi

    2017-04-01

    Protein assemblies have recently become known as potential molecular scaffolds for applications in materials science and bio-nanotechnology. Efforts to design protein assemblies for construction of protein-based hybrid materials with metal ions, metal complexes, nanomaterials and proteins now represent a growing field with a common aim of providing novel functions and mimicking natural functions. However, the important roles of protein assemblies in coordination and biosupramolecular chemistry have not been systematically investigated and characterized. In this personal account, we focus on our recent progress in rational design of protein assemblies using bioinorganic chemistry for (1) exploration of unnatural reactions, (2) construction of functional protein architectures, and (3) in vivo applications. © 2017 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Photoinduced development of antibacterial materials derived from isosorbide moiety.

    PubMed

    Lorenzini, Cedric; Haider, Adnan; Kang, Inn-Kyu; Sangermano, Marco; Abbad-Andalloussi, Samir; Mazeran, Pierre-Emmanuel; Lalevée, Jacques; Renard, Estelle; Langlois, Valérie; Versace, Davy-Louis

    2015-03-09

    A straightforward method for immobilizing in situ generated silver nanoparticles on the surface of a photoactivable isosorbide-derived monomer is developed with the objective to design a functional material having antibacterial properties. The photoinduced thiol-ene mechanism involved in these syntheses is described by the electron spin resonance/spin trapping technique. The resulting materials with or without silver nanoparticles (Ag NPs) were used as films or as coatings on glass substrate. The surface of the synthesized materials was characterized by X-ray photoelectron spectroscopy and scanning electron microscopy, and their thermal and mechanical properties were evaluated by dynamic-mechanical thermal tests, differential scanning calorimetry, thermogravimetric analyses, along with pencil hardness, nanoindentation, and scratch resistance tests. The photoinduced formation of Ag NPs is also confirmed by UV spectrophotometry. Finally, a primary investigation demonstrates the antibacterial properties of the isosorbide-derived material against Staphylococcus aureus and Escherichia coli, as well as its cytocompatibility toward NIH 3T3 fibroblastic cells.

  13. Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

    SciTech Connect

    Crabtree, George; Glotzer, Sharon; McCurdy, Bill; Roberto, Jim

    2010-07-26

    This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. New materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has

  14. New Psychoactive Substances: Chemistry, Pharmacology, Metabolism, and Detectability of Amphetamine Derivatives With Modified Ring Systems.

    PubMed

    Welter-Luedeke, Jessica; Maurer, Hans H

    2016-02-01

    In recent years, new amphetamine derivatives with modified ring systems were sold and consumed as new drugs of abuse. They belong together with other new drugs of abuse classes to the so-called new psychoactive substances (NPS). The chemistry, pharmacology, toxicology, metabolism, and toxicokinetics are shortly discussed of camfetamine, 3 methylphenyl-amphetamines (2-MA, 3-MA, and 4-MA), 2-methiopropamine (2-MPA), and 5-(2-aminopropyl)benzofuran (5-APB), 6-(2-aminopropyl)benzofuran (6-APB, so-called "benzofury") and their N-methyl derivatives 5-MAPB and 6-MAPB. Only a rough assessment of the pharmacology and toxicology NPS can be performed in most cases using published data of analogs, trip reports, and described clinical cases. Accordingly, they all act more or less as central nervous stimulants mainly by increasing the concentration of the neurotransmitters noradrenaline, dopamine, and serotonin (5-HT) by inducing their release and reuptake inhibition. Thus, the acute toxicity is associated with the sympathomimetic effects, such as mydriasis, hyperthermia, hypertension, tachycardia, insomnia, and anxiety. With the exception of 5- and 6-APB, these NPS were extensively metabolized by N-demethylation and/or aromatic hydroxylation catalyzed by various cytochrome P450 isoenzymes followed by partial glucuronidation and/or sulfation. For urinalysis, the unchanged drugs and/or the nor-metabolites are the main targets.

  15. Materials Chemistry of BaFe2As2: A Model Platform for Unconventional Superconductivity

    SciTech Connect

    Mandrus, David; Safa-Sefat, Athena; McGuire, Michael A; Sales, Brian C

    2010-01-01

    BaFe{sub 2}As{sub 2} is the parent compound of a family of unconventional superconductors with critical temperatures approaching 40 K. BaFe{sub 2}As{sub 2} is structurally simple, available as high-quality large crystals, can be both hole and electron doped, and is amenable to first-principles electronic structure calculations. BaFe{sub 2}As{sub 2} has a rich and flexible materials chemistry that makes it an ideal model platform for the study of unconventional superconductivity. The key properties of this family of materials are briefly reviewed.

  16. Graphene-based materials: fabrication and application for adsorption in analytical chemistry.

    PubMed

    Wang, Xin; Liu, Bo; Lu, Qipeng; Qu, Qishu

    2014-10-03

    Graphene, a single layer of carbon atoms densely packed into a honeycomb crystal lattice with unique electronic, chemical, and mechanical properties, is the 2D allotrope of carbon. Owing to the remarkable properties, graphene and graphene-based materials are likely to find potential applications as a sorbent in analytical chemistry. The current review focuses predominantly on the recent development of graphene-based materials and demonstrates their enhanced performance in adsorption of organic compounds, metal ions, and solid phase extraction as well as in separation science since mostly 2012.

  17. Wood-Derived Materials for Green Electronics, Biological Devices, and Energy Applications.

    PubMed

    Zhu, Hongli; Luo, Wei; Ciesielski, Peter N; Fang, Zhiqiang; Zhu, J Y; Henriksson, Gunnar; Himmel, Michael E; Hu, Liangbing

    2016-08-24

    goal of this study is to review the fundamental structures and chemistries of wood and wood-derived materials, which are essential for a wide range of existing and new enabling technologies. The scope of the review covers multiscale materials and assemblies of cellulose, hemicellulose, and lignin as well as other biomaterials derived from wood, in regard to their major emerging applications. Structure-properties-application relationships will be investigated in detail. Understanding the fundamental properties of these structures is crucial for designing and manufacturing products for emerging applications. Today, a more holistic understanding of the interplay between the structure, chemistry, and performance of wood and wood-derived materials is advancing historical applications of these materials. This new level of understanding also enables a myriad of new and exciting applications, which motivate this review. There are excellent reviews already on the classical topic of woody materials, and some recent reviews also cover new understanding of these materials as well as potential applications. This review will focus on the uniqueness of woody materials for three critical applications: green electronics, biological devices, and energy storage and bioenergy.

  18. Wood-Derived Materials for Green Electronics, Biological Devices, and Energy Applications

    SciTech Connect

    Zhu, Hongli; Luo, Wei; Ciesielski, Peter N.; Fang, Zhiqiang; Zhu, J. Y.; Henriksson, Gunnar; Himmel, Michael E.; Hu, Liangbing

    2016-08-24

    goal of this study is to review the fundamental structures and chemistries of wood and wood-derived materials, which are essential for a wide range of existing and new enabling technologies. The scope of the review covers multiscale materials and assemblies of cellulose, hemicellulose, and lignin as well as other biomaterials derived from wood, in regard to their major emerging applications. Structure-properties-application relationships will be investigated in detail. Understanding the fundamental properties of these structures is crucial for designing and manufacturing products for emerging applications. Today, a more holistic understanding of the interplay between the structure, chemistry, and performance of wood and wood-derived materials is advancing historical applications of these materials. This new level of understanding also enables a myriad of new and exciting applications, which motivate this review. There are excellent reviews already on the classical topic of woody materials, and some recent reviews also cover new understanding of these materials as well as potential applications. This review will focus on the uniqueness of woody materials for three critical applications: green electronics, biological devices, and energy storage and bioenergy.

  19. Inhibition of bacterial and leukocyte adhesion under shear stress conditions by material surface chemistry.

    PubMed

    Patel, Jasmine D; Ebert, Michael; Stokes, Ken; Ward, Robert; Anderson, James M

    2003-01-01

    Biomaterial-centered infections, initiated by bacterial adhesion, persist due to a compromised host immune response. Altering implant materials with surface modifying endgroups (SMEs) may enhance their biocompatibility by reducing bacterial and inflammatory cell adhesion. A rotating disc model, which generates shear stress within physiological ranges, was used to characterize adhesion of leukocytes and Staphylococcus epidermidis on polycarbonate-urethanes and polyetherurethanes modified with SMEs (polyethylene oxide, fluorocarbon and dimethylsiloxane) under dynamic flow conditions. Bacterial adhesion in the absence of serum was found to be mediated by shear stress and surface chemistry, with reduced adhesion exhibited on materials modified with polydimethylsiloxane and polyethylene oxide SMEs. In contrast, bacterial adhesion was enhanced on materials modified with fluorocarbon SMEs. In the presence of serum, bacterial adhesion was primarily neither material nor shear dependent. However, bacterial adhesion in serum was significantly reduced to < or = 10% compared to adhesion in serum-free media. Leukocyte adhesion in serum exhibited a shear dependency with increased adhesion occurring in regions exposed to lower shear-stress levels of < or = 7 dyne/cm2. Additionally, polydimethylsiloxane and polyethylene oxide SMEs reduced leukocyte adhesion on polyether-urethanes. In conclusion, these results suggest that surface chemistry and shear stress can mediate bacterial and cellular adhesion. Furthermore, materials modified with polyethylene oxide SMEs are capable of inhibiting bacterial adhesion, consequently minimizing the probability of biomaterial-centered infections.

  20. Rubber-like materials derived from biosourced phenolic resins

    NASA Astrophysics Data System (ADS)

    Amaral-Labat, G.; Grishechko, L. I.; Silva, G. F. B. Lenz e.; Kuznetsov, B. N.; Fierro, V.; Pizzi, A.; Celzard, A.

    2017-07-01

    The present work describes new gels derived from cheap, abundant and non-toxic wood bark extracts of phenolic nature, behaving like elastomers. Especially, we show that these materials might be used as rubber springs. Such amazing properties were obtained by a quite simple synthesis based on the autocondensation of flavonoid tannins in water at low pH in the presence of a plasticizer. After gelation and drying, the materials presented elastic properties that could be tuned from hard and brittle to quite soft and deformable, depending on the amount of plasticizer in the starting formulation. Not only the materials containing the relevant amount of plasticizer had stress-strain characteristics in quasi-static and cyclic compression similar to most commercial rubber springs, but they presented outstanding fire retardance, surviving 5 min in a flame at 1000°C in air. Neither flame propagation nor drips were noticed during the fire test, and the materials were auto-extinguishable. These excellent features make these materials potential substitutes to usual organic elastomers.

  1. Airborne Observations of Urban-Derived Water Vapor and Potential Impacts on Chemistry and Clouds

    NASA Astrophysics Data System (ADS)

    Salmon, O. E.; Shepson, P. B.; Grundman, R. M., II; Stirm, B. H.; Ren, X.; Dickerson, R. R.; Fuentes, J. D.

    2015-12-01

    Atmospheric conditions typical of wintertime, such as lower boundary layer heights and reduced turbulent mixing, provide a unique environment for anthropogenic pollutants to accumulate and react. Wintertime enhancements in water vapor (H2O) have been observed in urban areas, and are thought to result from fossil fuel combustion and urban heat island-induced evaporation. The contribution of urban-derived water vapor to the atmosphere has the potential to locally influence atmospheric chemistry and weather for the urban area and surrounding region due to interactions between H2O and other chemical species, aerosols, and clouds. Airborne observations of urban-derived H2O, carbon dioxide (CO2), methane, nitrogen dioxide (NO2), ozone, and aerosols were conducted from Purdue University's Airborne Laboratory for Atmospheric Research (ALAR) and the University of Maryland's (UMD) Twin Cessna research aircraft during the winter of 2015. Measurements were conducted as part of the collaborative airborne campaign, Wintertime INvestigation of Transport, Emissions, and Reactivity (WINTER), which investigated seasonal trends in anthropogenic emissions and reactivity in the Northeastern United States. ALAR and the UMD aircraft participated in mass balance experiments around Washington D.C.-Baltimore to determine total city emission rates of H2O and other greenhouse gases. Average enhancements in H2O mixing ratio of 0.048%, and up to 0.13%, were observed downwind of the urban centers on ten research flights. In some cases, downwind H2O concentrations clearly track CO2 and NO2 enhancements, suggesting a strong combustion signal. Analysis of Purdue and UMD data collected during the WINTER campaign shows an average urban-derived H2O contribution of 5.3%, and as much as 13%, to the local boundary layer from ten research flights flown in February and March of 2015. In this paper, we discuss the potential chemical and physical implications of these results.

  2. Phage as a Genetically Modifiable Supramacromolecule in Chemistry, Materials and Medicine.

    PubMed

    Cao, Binrui; Yang, Mingying; Mao, Chuanbin

    2016-06-21

    Filamentous bacteriophage (phage) is a genetically modifiable supramacromolecule. It can be pictured as a semiflexible nanofiber (∼900 nm long and ∼8 nm wide) made of a DNA core and a protein shell with the former genetically encoding the latter. Although phage bioengineering and phage display techniques were developed before the 1990s, these techniques have not been widely used for chemistry, materials, and biomedical research from the perspective of supramolecular chemistry until recently. Powered by our expertise in displaying a foreign peptide on its surface through engineering phage DNA, we have employed phage to identify target-specific peptides, construct novel organic-inorganic nanohybrids, develop biomaterials for disease treatment, and generate bioanalytical methods for disease diagnosis. Compared with conventional biomimetic chemistry, phage-based supramolecular chemistry represents a new frontier in chemistry, materials science, and medicine. In this Account, we introduce our recent successful efforts in phage-based supramolecular chemistry, by integrating the unique nanofiber-like phage structure and powerful peptide display techniques into the fields of chemistry, materials science, and medicine: (1) successfully synthesized and assembled silica, hydroxyapatite, and gold nanoparticles using phage templates to form novel functional materials; (2) chemically introduced azo units onto the phage to form photoresponsive functional azo-phage nanofibers via a diazotization reaction between aromatic amino groups and the tyrosine residues genetically displayed on phage surfaces; (3) assembled phage into 2D films for studying the effects of both biochemical (the peptide sequences displayed on the phages) and biophysical (the topographies of the phage films) cues on the proliferation and differentiation of mesenchymal stem cells (MSCs) and induced pluripotent stem cells (iPSCs) and identified peptides and topographies that can induce their osteogenic

  3. Phage as a Genetically Modifiable Supramacromolecule in Chemistry, Materials and Medicine

    PubMed Central

    Cao, Binrui; Yang, Mingying; Mao, Chuanbin

    2016-01-01

    CONSPECTUS Filamentous bacteriophage (phage) is a genetically modifiable supramacromolecule. It can be pictured as a semiflexible nanofiber (~900 nm long and ~8 nm wide) made of a DNA core and a protein shell with the former genetically encoding the latter. Although phage bioengineering and phage display techniques were developed before the 1990s, these techniques have not been widely used for chemistry, materials, and biomedical research from the perspective of supramolecular chemistry until recently. Powered by our expertise in displaying a foreign peptide on its surface through engineering phage DNA, we have employed phage to identify target-specific peptides, construct novel organic–inorganic nanohybrids, develop biomaterials for disease treatment, and generate bioanalytical methods for disease diagnosis. Compared with conventional biomimetic chemistry, phage-based supramolecular chemistry represents a new frontier in chemistry, materials science, and medicine. In this Account, we introduce our recent successful efforts in phage-based supramolecular chemistry, by integrating the unique nanofiber-like phage structure and powerful peptide display techniques into the fields of chemistry, materials science, and medicine: (1) successfully synthesized and assembled silica, hydroxyapatite, and gold nanoparticles using phage templates to form novel functional materials; (2) chemically introduced azo units onto the phage to form photoresponsive functional azo-phage nanofibers via a diazotization reaction between aromatic amino groups and the tyrosine residues genetically displayed on phage surfaces; (3) assembled phage into 2D films for studying the effects of both biochemical (the peptide sequences displayed on the phages) and biophysical (the topographies of the phage films) cues on the proliferation and differentiation of mesenchymal stem cells (MSCs) and induced pluripotent stem cells (iPSCs) and identified peptides and topographies that can induce their

  4. Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

    PubMed

    Koyama, Michihisa; Tsuboi, Hideyuki; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A; Miyamoto, Akira

    2007-02-01

    Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.

  5. Nonlinear optical transmission of cyanobacteria-derived optical materials

    NASA Astrophysics Data System (ADS)

    Zhao, Edward H.; Watanabe, Fumiya; Zhao, Wei

    2015-08-01

    Cyanobacteria-derived optical materials for optical limiting applications have been studied in this work. Six samples have been prepared from cyanobacteria including cyanobacteria suspension in water, extracts in water, methanol, and N,N-dimethylformamide, and pyrolyzed cyanobacteria (PCYB) dispersed in dsDNA (sodium salt from salmon testes) solution and sodium dodecyl sulfate solution, respectively. The extracts contain phycocyanin, chlorophyll a, and carotenoids as measured by optical absorption spectroscopy, while the PCYB is a nanostructural composite composed of multi-walled carbon nanotubes, carbon nanoringes, and multilayer graphenes, as revealed by transmission electron microscopy. The optical limiting responses of the samples have been measured at 532 and 756 nm. The PCYB in dsDNA solution has the best limiting performance out of all the cyanobacteria-derived samples. It outperforms carbon black suspension standard at 532 nm and is a broadband limiter, which makes it attractive for optical limiting applications.

  6. The use of indigo derivatives to dye denim material.

    PubMed

    Grieve, M C; Biermann, T W; Schaub, K

    2006-01-01

    Recently, attention was again drawn to the use of microspectrophotometry to distinguish between fibres dyed with indigo and seven derivative dyes. Under normal circumstances, fibres dyed with indigo (Vat Blue 1 or CI Number 73000) are not included in fibre-transfer examinations as, being ubiquitous, they do not usually have any evidential value. Indigo substitutes are used for fashion dyeing. If their use is widespread, the assumption that all denim material is dyed with Vat Blue 1 may need revising. A positive finding might make it necessary to reconsider the use of certain denim fabrics as capable of providing target fibres. Fibres from 160 samples of denim articles in current use were examined by microspectrophotometry to determine whether either indigo derivative dyes, or other dyes, had been used instead of the traditional indigo.

  7. Chemistry {ampersand} Materials Science program report, Weapons Resarch and Development and Laboratory Directed Research and Development FY96

    SciTech Connect

    Chase, L.

    1997-03-01

    This report is the annual progress report for the Chemistry Materials Science Program: Weapons Research and Development and Laboratory Directed Research and Development. Twenty-one projects are described separately by their principal investigators.

  8. Holographic recording materials development. [using stilbene, indigo, and thioindigo derivatives

    NASA Technical Reports Server (NTRS)

    1975-01-01

    The area of organic cis-trans photoisomerization systems for holographic memory applications was examined. Photochemical studies were made of stilbene, indigo, and thioindigo derivatives in solution and in a variety of polymer matrix materials, to optimize the photorefractive behavior of the chemical system as a whole. Lithium niobate was used to study the writing and reading efficiencies of thick phase holograms. Both phase-wave holograms and Fourier-transform holograms were employed, and a number of reconstruction techniques are discussed. The possibility of using cis-trans photoisomerization of appropriate organic chemicals as the basis for a holographic recording system is confirmed.

  9. The Impact of Surface Chemistry on Bio-derived Carbon Performance as Supercapacitor Electrodes

    NASA Astrophysics Data System (ADS)

    Alshareef, Niman H.; Whitehair, Daniel; Xia, Chuan

    2016-12-01

    In this study, we demonstrate that highly functionalized and porous carbons can be derived from palm-leaf waste using the template-free facile synthesis process. The derived carbons have high content of nitrogen dopant, high surface area, and various defects. Moreover, these carbons exhibit a high electrical conductivity (107 S m-1). Thanks to the high content of edge N (64.3%) and highly microporous nature (82% of microspores), these biomass-derived carbons show promising performance when used as supercapacitor electrodes. To be specific, these carbonaceous materials show a specific capacitance as high as 197 and 135 F g-1 at 2 and 20 A g-1 in three-electrode configuration, respectively. Furthermore, the symmetrical cells using palm-leaf-derived carbon show an energy density of 8.4 Wh Kg-1 at a power density of 0.64 kW Kg-1, with high cycling life stability (˜8% loss after 10,000 continuous charge-discharge cycles at 20 A g-1). Interestingly, as the power density increases from 4.4 kW kg-1 to 36.8 kW kg-1, the energy density drops slowly from 8.4 Wh kg-1 to 3.4 Wh kg-1. Getting such extremely high power density without significant loss of energy density indicates that these palm-leaf-derived carbons have excellent electrode performance as supercapacitor electrodes.

  10. The Impact of Surface Chemistry on Bio-derived Carbon Performance as Supercapacitor Electrodes

    NASA Astrophysics Data System (ADS)

    Alshareef, Niman H.; Whitehair, Daniel; Xia, Chuan

    2017-03-01

    In this study, we demonstrate that highly functionalized and porous carbons can be derived from palm-leaf waste using the template-free facile synthesis process. The derived carbons have high content of nitrogen dopant, high surface area, and various defects. Moreover, these carbons exhibit a high electrical conductivity (107 S m-1). Thanks to the high content of edge N (64.3%) and highly microporous nature (82% of microspores), these biomass-derived carbons show promising performance when used as supercapacitor electrodes. To be specific, these carbonaceous materials show a specific capacitance as high as 197 and 135 F g-1 at 2 and 20 A g-1 in three-electrode configuration, respectively. Furthermore, the symmetrical cells using palm-leaf-derived carbon show an energy density of 8.4 Wh Kg-1 at a power density of 0.64 kW Kg-1, with high cycling life stability (˜8% loss after 10,000 continuous charge-discharge cycles at 20 A g-1). Interestingly, as the power density increases from 4.4 kW kg-1 to 36.8 kW kg-1, the energy density drops slowly from 8.4 Wh kg-1 to 3.4 Wh kg-1. Getting such extremely high power density without significant loss of energy density indicates that these palm-leaf-derived carbons have excellent electrode performance as supercapacitor electrodes.

  11. Novel chemistries and materials for grid-scale energy storage: Quinones and halogen catalysis

    NASA Astrophysics Data System (ADS)

    Huskinson, Brian Thomas

    In this work I describe various approaches to electrochemical energy storage at the grid-scale. Chapter 1 provides an introduction to energy storage and an overview of the history and development of flow batteries. Chapter 2 describes work on the hydrogen-chlorine regenerative fuel cell, detailing its development and the record-breaking performance of the device. Chapter 3 dives into catalyst materials for such a fuel cell, focusing on ruthenium oxide based alloys to be used as chlorine redox catalysts. Chapter 4 introduces and details the development of a performance model for a hydrogen-bromine cell. Chapter 5 delves into the more recent work I have done, switching to applications of quinone chemistries in flow batteries. It focuses on the pairing of one particular quinone (2,7-anthraquinone disulfonic acid) with bromine, and highlights the promising performance characteristics of a device based on this type of chemistry.

  12. Ubiquitous trisulfur radical anion: fundamentals and applications in materials science, electrochemistry, analytical chemistry and geochemistry.

    PubMed

    Chivers, Tristram; Elder, Philip J W

    2013-07-21

    The trisulfur radical anion [S3]˙(-) is well-known from inorganic chemistry textbooks as the blue chromophore in ultramarine blues in which this highly reactive species is trapped in a zeolitic framework. Recent findings have revealed that [S3]˙(-) has a multi-faceted role in a variety of media, including alkali metal-sulfur batteries, aqueous solutions at high temperatures and pressures, and ionic liquids; it has also been used to detect trace amounts of water in organic solvents. This tutorial review illustrates how various physical techniques are used to identify a reactive species in solution and shows how elucidation of electronic structures can be used to explain spectroscopic and structural properties. Examples of the function of [S3]˙(-) in materials science, electrochemistry, analytical chemistry and geochemistry are used to illustrate the widespread influence of this fundamentally important triatomic sulfur species.

  13. Simulations of the chemistry of shocked energetic materials on the nanosecond timescale

    NASA Astrophysics Data System (ADS)

    Fried, Laurence

    2013-06-01

    The initiation of chemistry by a shock wave occurs through complex interactions between chemical and mechanical mechanisms. The first few nanoseconds after shock arrival is a crucial time period, where the initiation of exothermic chemical reactions leads to the growth of local hot spots. We are simulating these mechanisms in two ways. First, we are performing atomistic simulations of shocked TATB using a modified version of the ReaxFF force field. We have found that modification of ReaxFF is necessary in order to accurately model charge transfer and ionization under sustained high density conditions. We have simulated overdriven detonation waves in TATB using the multi-scale shock technique (MSST). In our simulations of overdriven shocked TATB, we find that large-scale graphitic structures encompassing thousands of atoms form after 1 ns. A second simulation technique uses continuum mechanics with an anisotropic crystal-level plasticity model for shocked HMX. We use a thermochemical approach to model the equation of state and chemistry of the shocked energetic material. In the simulations a pore is compressed by a shock wave, resulting in material deformation and chemistry. We find that simulations with crystal-level plasticity predict chemistry that is localized in fluid regions. The results of the crystal plasticity model will be compared with a more traditional treatment of plasticity in HMX via shock viscosity. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  14. Tailoring material properties of a nanofibrous extracellular matrix derived hydrogel

    PubMed Central

    Johnson, Todd D.; Lin, Stephen Y.; Christman, Karen L.

    2012-01-01

    In the native tissue, the interaction between cells and the extracellular matrix (ECM) is essential for cell migration, proliferation, differentiation, mechanical stability, and signaling. It has been shown that decellularized ECMs can be processed into injectable formulations, thereby allowing for minimally invasive delivery. Upon injection and increase in temperature, these materials self-assemble into porous gels forming a complex network of fibers with nano-scale structure. In this study we aimed to examine and tailor the material properties of a self-assembling ECM hydrogel derived from porcine myocardial tissue, which was developed as a tissue specific injectable scaffold for cardiac tissue engineering. The impact of gelation parameters on ECM hydrogels has not previously been explored. We examined how modulating pH, temperature, ionic strength, and concentration affected the nanoscale architecture, mechanical properties, and gelation kinetics. These material characteristics were assessed using scanning electron microscopy, rheometry, and spectrophotometry, respectively. Since the main component of the myocardial matrix is collagen, many similarities between the ECM hydrogel and collagen gels were observed in terms of the nanofibrous structure and modulation of properties by altering ionic strength. However, variation from collagen gels was noted for the gelation temperature along with varied times and rates of gelation. These discrepancies when compared to collagen are likely due to the presence of other ECM components in the decellularized ECM based hydrogel. These results demonstrate how the material properties of ECM hydrogels could be tailored for future in vitro and in vivo applications. PMID:22101810

  15. Tailoring material properties of a nanofibrous extracellular matrix derived hydrogel

    NASA Astrophysics Data System (ADS)

    Johnson, Todd D.; Lin, Stephen Y.; Christman, Karen L.

    2011-12-01

    In the native tissue, the interaction between cells and the extracellular matrix (ECM) is essential for cell migration, proliferation, differentiation, mechanical stability, and signaling. It has been shown that decellularized ECMs can be processed into injectable formulations, thereby allowing for minimally invasive delivery. Upon injection and increase in temperature, these materials self-assemble into porous gels forming a complex network of fibers with nanoscale structure. In this study we aimed to examine and tailor the material properties of a self-assembling ECM hydrogel derived from porcine myocardial tissue, which was developed as a tissue specific injectable scaffold for cardiac tissue engineering. The impact of gelation parameters on ECM hydrogels has not previously been explored. We examined how modulating pH, temperature, ionic strength, and concentration affected the nanoscale architecture, mechanical properties, and gelation kinetics. These material characteristics were assessed using scanning electron microscopy, rheometry, and spectrophotometry, respectively. Since the main component of the myocardial matrix is collagen, many similarities between the ECM hydrogel and collagen gels were observed in terms of the nanofibrous structure and modulation of properties by altering ionic strength. However, variation from collagen gels was noted for the gelation temperature along with varied times and rates of gelation. These discrepancies when compared to collagen are likely due to the presence of other ECM components in the decellularized ECM based hydrogel. These results demonstrate how the material properties of ECM hydrogels could be tailored for future in vitro and in vivo applications.

  16. Process for stabilizing the viscosity characteristics of coal derived materials and the stabilized materials obtained thereby

    DOEpatents

    Bronfenbrenner, James C.; Foster, Edward P.; Tewari, Krishna

    1985-01-01

    A process is disclosed for stabilizing the viscosity of coal derived materials such as an SRC product by adding up to 5.0% by weight of a light volatile phenolic viscosity repressor. The viscosity will remain stabilized for a period of time of up to 4 months.

  17. Synthesis, characterization, and cure chemistry of renewable bis(cyanate) esters derived from 2-methoxy-4-methylphenol.

    PubMed

    Meylemans, Heather A; Harvey, Benjamin G; Reams, Josiah T; Guenthner, Andrew J; Cambrea, Lee R; Groshens, Thomas J; Baldwin, Lawrence C; Garrison, Michael D; Mabry, Joseph M

    2013-03-11

    A series of renewable bis(cyanate) esters have been prepared from bisphenols synthesized by condensation of 2-methoxy-4-methylphenol (creosol) with formaldehyde, acetaldehyde, and propionaldehyde. The cyanate esters have been fully characterized by infrared spectroscopy, (1)H and (13)C NMR spectroscopy, and single crystal X-ray diffraction. These compounds melt from 88 to 143 °C, while cured resins have glass transition temperatures from 219 to 248 °C, water uptake (96 h, 85 °C immersion) in the range of 2.05-3.21%, and wet glass transition temperatures from 174 to 193 °C. These properties suggest that creosol-derived cyanate esters may be useful for a wide variety of military and commercial applications. The cure chemistry of the cyanate esters has been studied with FTIR spectroscopy and differential scanning calorimetry. The results show that cyanate esters with more sterically demanding bridging groups cure more slowly, but also more completely than those with a bridging methylene group. In addition to the structural differences, the purity of the cyanate esters has a significant effect on both the cure chemistry and final Tg of the materials. In some cases, post-cure of the resins at 350 °C resulted in significant decomposition and off-gassing, but cure protocols that terminated at 250-300 °C generated void-free resin pucks without degradation. Thermogravimetric analysis revealed that cured resins were stable up to 400 °C and then rapidly degraded. TGA/FTIR and mass spectrometry results showed that the resins decomposed to phenols, isocyanic acid, and secondary decomposition products, including CO2. Char yields of cured resins under N2 ranged from 27 to 35%, while char yields in air ranged from 8 to 11%. These data suggest that resins of this type may potentially be recycled to parent phenols, creosol, and other alkylated creosols by pyrolysis in the presence of excess water vapor. The ability to synthesize these high temperature resins from a phenol

  18. Engineering single-molecule, nanoscale, and microscale bio-functional materials via click chemistry

    NASA Astrophysics Data System (ADS)

    Daniele, Michael Angelo-Anthony

    To expand the design envelope and supplement the materials library available to biomaterials scientists, the copper(I)-catalyzed azide-alkyne cycloaddition (CuCAAC) was explored as a route to design, synthesize and characterize bio-functional small-molecules, nanoparticles, and microfibers. In each engineered system, the use of click chemistry provided facile, bio-orthogonal control for materials synthesis; moreover, the results provided a methodology and more complete, fundamental understanding of the use of click chemistry as a tool for the synergy of biotechnology, polymer and materials science. Fluorophores with well-defined photophysical characteristics (ranging from UV to NIR fluorescence) were used as building blocks for small-molecule, fluorescent biosensors. Fluorophores were paired to exhibit fluorescence resonant energy transfer (FRET) and used to probe the metabolic activity of carbazole 1,9a-dioxygenase (CARDO). The FRET pair exhibited a significant variation in PL response with exposure to the lysate of Pseudomonas resinovorans CA10, an organism which can degrade variants of both the donor and acceptor fluorophores. Nanoparticle systems were modified via CuCAAC chemistry to carry affinity tags for CARDO and were subsequently utilized for affinity based bioseparation of CARDO from crude cell lysate. The enzymes were baited with an azide-modified carbazolyl-moiety attached to a poly(propargyl acrylate) nanoparticle. Magnetic nanocluster systems were also modified via CuCAAC chemistry to carry fluorescent imaging tags. The iron-oxide nanoclusters were coated with poly(acrylic acid-co-propargyl acrylate) to provide a clickable surface. Ultimately, alternate Cu-free click chemistries were utilized to produce biohybrid microfibers. The biohybrid microfibers were synthesized under benign photopolymerization conditions inside a microchannel, allowing the encapsulation of viable bacteria. By adjusting pre-polymer solutions and laminar flow rates within the

  19. The Abiotic Chemistry of Thiolated Acetate Derivatives and the Origin of Life.

    PubMed

    Chandru, Kuhan; Gilbert, Alexis; Butch, Christopher; Aono, Masashi; Cleaves, H James

    2016-07-21

    Thioesters and thioacetic acid (TAA) have been invoked as key reagents for the origin of life as activated forms of acetate analogous to acetyl-CoA. These species could have served as high-energy group-transfer reagents and allowed carbon insertions to form higher molecular weight compounds such as pyruvate. The apparent antiquity of the Wood-Ljungdahl CO2 fixation pathway and its presence in organisms which inhabit hydrothermal (HT) environments has also led to suggestions that there may be a connection between the abiotic chemistry of compounds similar to TAA and the origins of metabolism. These compounds' apparent chemical simplicity has made their prebiotic availability assumed, however, although the kinetic behavior and thermochemical properties of TAA and analogous esters have been preliminarily explored in other contexts, the geochemical relevance of these compounds merits further evaluation. Therefore, the chemical behavior of the simplest thiolated acetic acid derivatives, TAA and methylthioacetate (MTA) were explored here. Using laboratory measurements, literature data, and thermochemical models, we examine the plausibility of the accumulation of these compounds in various geological settings. Due to the high free energy change of their hydrolysis and corresponding low equilibrium constants, it is unlikely that these species could have accumulated abiotically to any significant extant.

  20. The Abiotic Chemistry of Thiolated Acetate Derivatives and the Origin of Life

    PubMed Central

    Chandru, Kuhan; Gilbert, Alexis; Butch, Christopher; Aono, Masashi; Cleaves, H. James

    2016-01-01

    Thioesters and thioacetic acid (TAA) have been invoked as key reagents for the origin of life as activated forms of acetate analogous to acetyl-CoA. These species could have served as high-energy group-transfer reagents and allowed carbon insertions to form higher molecular weight compounds such as pyruvate. The apparent antiquity of the Wood-Ljungdahl CO2 fixation pathway and its presence in organisms which inhabit hydrothermal (HT) environments has also led to suggestions that there may be a connection between the abiotic chemistry of compounds similar to TAA and the origins of metabolism. These compounds’ apparent chemical simplicity has made their prebiotic availability assumed, however, although the kinetic behavior and thermochemical properties of TAA and analogous esters have been preliminarily explored in other contexts, the geochemical relevance of these compounds merits further evaluation. Therefore, the chemical behavior of the simplest thiolated acetic acid derivatives, TAA and methylthioacetate (MTA) were explored here. Using laboratory measurements, literature data, and thermochemical models, we examine the plausibility of the accumulation of these compounds in various geological settings. Due to the high free energy change of their hydrolysis and corresponding low equilibrium constants, it is unlikely that these species could have accumulated abiotically to any significant extant. PMID:27443234

  1. The Abiotic Chemistry of Thiolated Acetate Derivatives and the Origin of Life

    NASA Astrophysics Data System (ADS)

    Chandru, Kuhan; Gilbert, Alexis; Butch, Christopher; Aono, Masashi; Cleaves, H. James

    2016-07-01

    Thioesters and thioacetic acid (TAA) have been invoked as key reagents for the origin of life as activated forms of acetate analogous to acetyl-CoA. These species could have served as high-energy group-transfer reagents and allowed carbon insertions to form higher molecular weight compounds such as pyruvate. The apparent antiquity of the Wood-Ljungdahl CO2 fixation pathway and its presence in organisms which inhabit hydrothermal (HT) environments has also led to suggestions that there may be a connection between the abiotic chemistry of compounds similar to TAA and the origins of metabolism. These compounds’ apparent chemical simplicity has made their prebiotic availability assumed, however, although the kinetic behavior and thermochemical properties of TAA and analogous esters have been preliminarily explored in other contexts, the geochemical relevance of these compounds merits further evaluation. Therefore, the chemical behavior of the simplest thiolated acetic acid derivatives, TAA and methylthioacetate (MTA) were explored here. Using laboratory measurements, literature data, and thermochemical models, we examine the plausibility of the accumulation of these compounds in various geological settings. Due to the high free energy change of their hydrolysis and corresponding low equilibrium constants, it is unlikely that these species could have accumulated abiotically to any significant extant.

  2. Materials chemistry issues related to advanced materials applications in the automotive industry

    SciTech Connect

    Narula, C.K.; Allison, J.E.; Bauer, D.R.; Gandhi, H.S.

    1996-05-01

    This paper describes materials research for automobile applications. Topics include ceramics in gas turbines and adibatic engines, metal matrix composites, fiber reinforced plastics, automobile catalysts, and ceramic precursor technology.

  3. Investigation of the redox chemistry of anthraquinone derivatives using density functional theory.

    PubMed

    Bachman, Jonathan E; Curtiss, Larry A; Assary, Rajeev S

    2014-09-25

    Application of density functional calculations to compute electrochemical properties such as redox windows, effect of substitution by electron donating and electron withdrawing groups on redox windows, and solvation free energies for ∼50 anthraquinone (AQ) derivatives are presented because of their potential as anolytes in all-organic redox flow batteries. Computations suggest that lithium ions can increase (by ∼0.4 V) the reduction potential of anthraquinone due to the lithium ion pairing by forming a Lewis base-Lewis acid complex. To design new redox active species, the substitution by electron donating groups is essential to improve the reduction window of AQ with adequate oxidative stability. For instance, a complete methylation of AQ can improve its reduction window by ∼0.4 V. The quantum chemical studies of the ∼50 AQ derivatives are used to derive a relationship that connects the computed LUMO energy and the reduction potential that can be applied as a descriptor for screening thousands of AQ derivatives. Our computations also suggest that incorporating oxy-methyl dioxolane substituents in the AQ framework can increase its interaction with nonaqueous solvent and improve its solubility. Thermochemical calculations for likely bond breaking decomposition reactions of unsubstituted AQ anions suggest that the dianions are relatively stable in the solution. These studies provide an ideal platform to perform further combined experimental and theoretical studies to understand the electrochemical reversibility and solubility of new quinone molecules as energy storage materials.

  4. Silver/polysaccharide-based nanofibrous materials synthesized from green chemistry approach.

    PubMed

    Martínez-Rodríguez, M A; Garza-Navarro, M A; Moreno-Cortez, I E; Lucio-Porto, R; González-González, V A

    2016-01-20

    In this contribution a novel green chemistry approach for the synthesis of nanofibrous materials based on blends of carboxymethyl-cellulose (CMC)-silver nanoparticles (AgNPs) composite and polyvinyl-alcohol (PVA) is proposed. These nanofibrous materials were obtained from the electrospinning of blends of aqueous solutions of CMC-AgNPs composite and PVA, which were prepared at different CMC/PVA weight ratios in order to electrospin nanofibers applying a constant tension of 15kV. The synthesized materials were characterized by means of transmission electron microscopy, scanning electron microscopy; as well as Fourier-transform infrared, ultraviolet and Raman spectroscopic techniques. Experimental evidence suggests that the diameter of the nanofibers is thinner than any other reported in the literature regarding the electrospinning of CMC. This feature is related to the interactions of AgNPs with carboxyl functional groups of the CMC, which diminish those between the later and acetyl groups of PVA.

  5. The Development of Monograph with 3-Dimentional Illustrations Titled “Augmented Chemistry: Hydrocarbon” as Learning Enrichment Materials

    NASA Astrophysics Data System (ADS)

    Ernawati, D.; Ikhsan, J.

    2017-02-01

    The development of 3D technology provides more advantages in education sectors. In chemistry, the 3D technology makes chemistry objects look more tangible. This research developed a monograph titled “Augmented Chemistry: Hydrocarbon” as learning enrichment materials. The development model consisted of 5 steps, which were the adaptation of the ADDIE model. The 3D objects of chemistry were built using the computer applications of Chem Sketch, and Google Sketch Up with AR Plugin. The 3D objects were displayed by relevant markers on the texts of the monograph from which the visualizations of the 3D objects appeared when they were captured by digital camera of laptop or smartphone, and were possibly viewed with free-rotation. Not only were 3D chemistry objects included in the monograph, but also graphics, videos, audios, and animations, which facilitated more fun learning for readers of the monograph. After the reviews by the experts of subject matter, of media, of instruction, and by peers, the monograph was revised, and then rated by chemistry teachers. The analysis of the data showed that the monograph titled “Augmented Chemistry: Hydrocarbon” was in the criteria of very good for the enrichment materials of Chemistry learning.

  6. Chemistry away from local equilibrium: shocking high-energy and energy absorbing materials

    NASA Astrophysics Data System (ADS)

    Strachan, Alejandro

    2015-06-01

    In this presentation I will describe reactive molecular dynamics and coarse grain simulations of shock induced chemistry. MD simulations of the chemical reactions following the shock-induced collapse of cylindrical pores in the high-energy density material RDX provide the first atomistic picture of the shock to deflagration transition in nanoscale hotspots. We find that energy localization during pore collapse leads to ultra-fast, multi-step chemical reactions that occur under non-equilibrium conditions. The formation of exothermic products during the first few picoseconds of the process prevents the hotspot from quenching, and within 30 ps a deflagration wave develops. Quite surprisingly, an artificial hot-spot matching the shock-induced one in size and thermodynamic conditions quenches; providing strong evidence that the dynamic nature of the loading plays a role in determining the criticality of the hotspot. To achieve time and lengths beyond what is possible in MD we developed a mesoscale model that incorporates chemical reactions at a coarse-grained level. We used this model to explore shock propagation on materials that can undergo volume-reducing, endothermic chemical reactions. The simulations show that such chemical reactions can attenuate the shockwave and characterize how the characteristics of the chemistry affect this behavior. We find that the amount of volume collapse and the activation energy are critical to weaken the shock, whereas the endothermicity of the reactions plays only a minor role. As in the reactive MD simulations, we find that the non-equilibrium state following the shock affects the nucleation of chemistry and, thus, the timescales for equilibration between various degrees of freedom affect the response of the material.

  7. Isotopic Fractionation in Primitive Materials: Quantifying the Contribution of Interstellar Chemistry

    NASA Astrophysics Data System (ADS)

    Charnley, Steven

    We propose to continue theoretical studies aimed at elucidating the contribution of astrochemical processes to the isotopic fractionation measured in carbonaceous meteoritic material, interplanetary dust particles (IDPs) and comets, including the dust samples returned by the Stardust mission. Prior work has focused on the fractionation chemistry of 15N, 13C, and D in cold, isolated dense cores. We now propose to extend these studies to cores residing in stellar clusters, more energetic conditions that better reflect the birth environment of the Solar System. We will undertake four studies: In cold molecular cores, the computation of 13C, 15N and D fractionation in small and large hydrocarbons that could be precursors to meteoritic organic material A definitive study of isotopic fractionation in candidate presolar cores illuminated by strong ultraviolet radiation from nearby stars in a stellar cluster. A new model of isotopic chemistry in dense cores exposed to greatly enhanced fluxes of cosmic-ray particles due to their proximity to a supernovae. These theoretical models will make predictions that will testable by astronomical observation and so an interdisciplinary approach can be advantageous. We therefore also propose to perform a program of radioastronomical observations to definitively measure the isotopic fractionation of 15N in interstellar molecules. In each environment, we will evaluate the maximum degree of stable-isotope enhancement or depletion present in specific molecular functional groups, which could have been precursor reservoirs of cometary and asteroidal material. For the theoretical projects we will employ comprehensive chemical fractionation networks and astrochemistry codes previously developed with Origins support. These studies will allow us, for the first time, to compare and contrast the effect of irradiation environment and so uniquely delineate astronomical contributions to isotopic fractionation in primitive Solar System materials. In

  8. Synthesis of phthalocyanine derivatives as materials for organic photovoltaic cells

    NASA Astrophysics Data System (ADS)

    Collazo-Ramos, Aura

    Organic photovoltaics (OPVs) are used to convert sunlight into electricity by using thin films of organic semiconductors. OPVs have the potential to produce low cost, lightweight, flexible devices with an eased manufacturing process. This technology contains the potential to increase the use of clean, sustainable solar energy, helping manage the global energy and environmental crisis that results majorly from the constant use of fossil fuels as an energy source. The ability to modulate the physical properties of organic molecules by tuning their chemical structure is an advantage for OPVs. Phthalocyanines (Pcs) are highly pi-conjugated synthetic porphyrin analogs that have been explored as active layer components in OPVs due to their high extinction coefficients and hole mobilities. The Pc structure can be modified by the introduction of metals in the core and the incorporation of substituents into the periphery. These modifications tend to tune the solubility, photophysical properties and condensed phase organization of Pcs. The research work in this dissertation describes improved methods towards substituted Pc derivatives addressing: (1) the use of mass spectrometry techniques for Pcs characterization, (2) efforts to achieve materials with near-infrared (NIR) absorption, and (3) the potential of Pc as electron-acceptor materials. Herein, the synthesis of a series of asymmetric and symmetric metallated Pcs has been established, which resulted in interesting chemical, photophysical and electrochemical properties. The materials investigated in this thesis increase the potential of Pcs as organic semiconductors for OPVs.

  9. Earth materials research: Report of a Workshop on Physics and Chemistry of Earth Materials

    NASA Technical Reports Server (NTRS)

    1987-01-01

    The report concludes that an enhanced effort of earth materials research is necessary to advance the understanding of the processes that shape the planet. In support of such an effort, there are new classes of experiments, new levels of analytical sensitivity and precision, and new levels of theory that are now applicable in understanding the physical and chemical properties of geological materials. The application of these capabilities involves the need to upgrade and make greater use of existing facilities as well as the development of new techniques. A concomitant need is for a sample program involving their collection, synthesis, distribution, and analysis.

  10. The Materials Chemistry of Atomic Oxygen with Applications to Anisotropic Etching of Submicron Structures in Microelectronics and the Surface Chemistry Engineering of Porous Solids

    NASA Technical Reports Server (NTRS)

    Koontz, Steve L.; Leger, Lubert J.; Wu, Corina; Cross, Jon B.; Jurgensen, Charles W.

    1994-01-01

    Neutral atomic oxygen is the most abundant component of the ionospheric plasma in the low Earth orbit environment (LEO; 200 to 700 kilometers altitude) and can produce significant degradation of some spacecraft materials. In order to produce a more complete understanding of the materials chemistry of atomic oxygen, the chemistry and physics of O-atom interactions with materials were determined in three radically different environments: (1) The Space Shuttle cargo bay in low Earth orbit (the EOIM-3 space flight experiment), (2) a high-velocity neutral atom beam system (HVAB) at Los Alamos National Laboratory (LANL), and (3) a microwave-plasma flowing-discharge system at JSC. The Space Shuttle and the high velocity atom beam systems produce atom-surface collision energies ranging from 0.1 to 7 eV (hyperthermal atoms) under high-vacuum conditions, while the flowing discharge system produces a 0.065 eV surface collision energy at a total pressure of 2 Torr. Data obtained in the three different O-atom environments referred to above show that the rate of O-atom reaction with polymeric materials is strongly dependent on atom kinetic energy, obeying a reactive scattering law which suggests that atom kinetic energy is directly available for overcoming activation barriers in the reaction. General relationships between polymer reactivity with O atoms and polymer composition and molecular structure have been determined. In addition, vacuum ultraviolet photochemical effects have been shown to dominate the reaction of O atoms with fluorocarbon polymers. Finally, studies of the materials chemistry of O atoms have produced results which may be of interest to technologists outside the aerospace industry. Atomic oxygen 'spin-off' or 'dual use' technologies in the areas of anisotropic etching in microelectronic materials and device processing, as well as surface chemistry engineering of porous solid materials are described.

  11. The Materials Chemistry of Atomic Oxygen with Applications to Anisotropic Etching of Submicron Structures in Microelectronics and the Surface Chemistry Engineering of Porous Solids

    SciTech Connect

    Koontz, S.L.; Leger, L.J.; Wu, C.; Cross, J.B.; Jurgensen, C.W. |

    1994-05-01

    Neutral atomic oxygen is the most abundant component of the ionospheric plasma in the low Earth orbit environment (LEO; 200 to 700 kilometers altitude) and can produce significant degradation of some spacecraft materials. In order to produce a more complete understanding of the materials chemistry of atomic oxygen, the chemistry and physics of O-atom interactions with materials were determined in three radically different environments: (1) The Space Shuttle cargo bay in low Earth orbit (the EOIM-3 space flight experiment), (2) a high-velocity neutral atom beam system (HVAB) at Los Alamos National Laboratory (LANL), and (3) a microwave-plasma flowing-discharge system at JSC. The Space Shuttle and the high velocity atom beam systems produce atom-surface collision energies ranging from 0.1 to 7 eV (hyperthermal atoms) under high-vacuum conditions, while the flowing discharge system produces a 0.065 eV surface collision energy at a total pressure of 2 Torr. Data obtained in the three different O-atom environments referred to above show that the rate of O-atom reaction with polymeric materials is strongly dependent on atom kinetic energy, obeying a reactive scattering law which suggests that atom kinetic energy is directly available for overcoming activation barriers in the reaction. General relationships between polymer reactivity with O atoms and polymer composition and molecular structure have been determined. In addition, vacuum ultraviolet photochemical effects have been shown to dominate the reaction of O atoms with fluorocarbon polymers. Finally, studies of the materials chemistry of O atoms have produced results which may be of interest to technologists outside the aerospace industry. Atomic oxygen `spin-off` or `dual use` technologies in the areas of anisotropic etching in microelectronic materials and device processing, as well as surface chemistry engineering of porous solid materials are described.

  12. The Materials Chemistry of Atomic Oxygen with Applications to Anisotropic Etching of Submicron Structures in Microelectronics and the Surface Chemistry Engineering of Porous Solids

    NASA Technical Reports Server (NTRS)

    Koontz, Steve L.; Leger, Lubert J.; Wu, Corina; Cross, Jon B.; Jurgensen, Charles W.

    1994-01-01

    Neutral atomic oxygen is the most abundant component of the ionospheric plasma in the low Earth orbit environment (LEO; 200 to 700 kilometers altitude) and can produce significant degradation of some spacecraft materials. In order to produce a more complete understanding of the materials chemistry of atomic oxygen, the chemistry and physics of O-atom interactions with materials were determined in three radically different environments: (1) The Space Shuttle cargo bay in low Earth orbit (the EOIM-3 space flight experiment), (2) a high-velocity neutral atom beam system (HVAB) at Los Alamos National Laboratory (LANL), and (3) a microwave-plasma flowing-discharge system at JSC. The Space Shuttle and the high velocity atom beam systems produce atom-surface collision energies ranging from 0.1 to 7 eV (hyperthermal atoms) under high-vacuum conditions, while the flowing discharge system produces a 0.065 eV surface collision energy at a total pressure of 2 Torr. Data obtained in the three different O-atom environments referred to above show that the rate of O-atom reaction with polymeric materials is strongly dependent on atom kinetic energy, obeying a reactive scattering law which suggests that atom kinetic energy is directly available for overcoming activation barriers in the reaction. General relationships between polymer reactivity with O atoms and polymer composition and molecular structure have been determined. In addition, vacuum ultraviolet photochemical effects have been shown to dominate the reaction of O atoms with fluorocarbon polymers. Finally, studies of the materials chemistry of O atoms have produced results which may be of interest to technologists outside the aerospace industry. Atomic oxygen 'spin-off' or 'dual use' technologies in the areas of anisotropic etching in microelectronic materials and device processing, as well as surface chemistry engineering of porous solid materials are described.

  13. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Presents background information, laboratory procedures, classroom materials/activities, and chemistry experiments. Topics include sublimation, electronegativity, electrolysis, experimental aspects of strontianite, halide test, evaluation of present and future computer programs in chemistry, formula building, care of glass/saturated calomel…

  14. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Presents background information, laboratory procedures, classroom materials/activities, and chemistry experiments. Topics include sublimation, electronegativity, electrolysis, experimental aspects of strontianite, halide test, evaluation of present and future computer programs in chemistry, formula building, care of glass/saturated calomel…

  15. Urban biowaste-derived sensitizing materials for caffeine photodegradation.

    PubMed

    Bianco Prevot, A; Baino, F; Fabbri, D; Franzoso, F; Magnacca, G; Nisticò, R; Arques, A

    2017-05-01

    Caffeine-photosensitized degradation has been studied in the presence of bio-based materials derived from urban biowaste after aerobic aging. A peculiar fraction (namely bio-based substances (BBSs)), soluble in all the pH range, has been used as photosensitizing agent. Several caffeine photodegradation tests have been performed, and positive results have been obtained in the presence of BBSs and H2O2, without and with additional Fe(II) (photo-Fenton-like process). Moreover, hybrid magnetite-BBS nanoparticles have been synthesized and characterized, in order to improve the sensitizer recovery and reuse after the caffeine degradation. In the presence of such nanoparticles and H2O2 and Fe(II), the complete caffeine degradation has been attained in very short time. Both homogeneous and heterogeneous processes were run at pH = 5, milder condition compared to the classic photo-Fenton process.

  16. Theoretical Investigation of Pyridine Derivatives as High Energy Materials

    NASA Astrophysics Data System (ADS)

    Lin, He; Chen, Peng-Yuan; Zhu, Shun-Guan; Li, Kun; Li, Hong-Zhen; Peng, Xin-Hua

    2014-07-01

    In this work, properties of polynitro-bridged pyridine derivatives were systemically studied at the B3LYP/6-31G(d) level. Gas-phase heats of formation (HOFs) for the designed compounds were calculated using isodesmic reactions, and their solid-phase HOFs were estimated using the Politzer approach. All designed compounds possess large solid-phase HOFs, larger than 700 kJ/mol. Based on the predicted crystal densities, solid-phase HOFs, and chemical energies, detonation properties were evaluated by means of Kamlet-Jacobs empirical equations. The results show that detonation velocities and pressures of all of the designed compounds are above 9.30 km/s and 40.00 GPa, respectively. In addition, bond dissociation energy (BDE) was employed to investigate their thermal stability. Considering solid-phase HOFs, detonation performance, and thermal stability, most of the designed compounds meet the requirements of high energy density materials (HEDMs).

  17. Assessment of resist outgassing related EUV optics contamination for CAR and non-CAR material chemistries

    NASA Astrophysics Data System (ADS)

    Pollentier, I.; Neira, I.; Gronheid, R.

    2011-04-01

    EUV lithography is expected to be the key lithography option for sub-22nm device manufacturing. In order to meet the required imaging capability, resist performance improvements are being investigated by exploring both chemically amplified resists (CAR) and non-CAR chemistries. Another critical item related to resist chemistry is the EUV irradiation induced outgassing and its risk for optics contamination, especially towards high source power (pre-) productions tools. In this area it is important to characterize for the different chemistries which resist components are critical for EUV induced outgassing and - more important - which can result in non-cleanable mirror contamination. In this paper, we will explore the outgassing and contamination behavior of CAR and non-CAR resist by using Residual Gas Analysis (RGA) for identifying the resist outgassing characteristics, and by Witness Sample (WS) testing to evaluate the tendency for contamination. For CAR resists, it has been found that the PAG cation is a key component contributing to the contamination, but its impact can be changed by changing the resist formulation. In this investigation several model resists have been evaluated in order to understand which chemical components have - or don't have - an impact on the contamination. This has led to a proposal of a definition for a resist family. For non-CAR materials, the investigation has focused to a number of example resists. Most results are related to poly(-olefin sulfones), which have been proven to be good candidate materials for outgassing and contamination learning. The tests have confirmed that aromatic groups present in resist outgassing are playing an important role. As an opposite example of non-CAR material, the inorganic Inpria resist was tested, which revealed that its resist outgassing (water and oxygen) can remove carbon contamination. The combined work on CAR and non-CAR outgassing and contamination has learned significantly on the relationship

  18. Recent Advances in Nanocomposite Materials of Graphene Derivatives with Polysaccharides

    PubMed Central

    Terzopoulou, Zoi; Kyzas, George Z.; Bikiaris, Dimitrios N.

    2015-01-01

    This review article presents the recent advances in syntheses and applications of nanocomposites consisting of graphene derivatives with various polysaccharides. Graphene has recently attracted much interest in the materials field due to its unique 2D structure and outstanding properties. To follow, the physical and mechanical properties of graphene are then introduced. However it was observed that the synthesis of graphene-based nanocomposites had become one of the most important research frontiers in the application of graphene. Therefore, this review also summarizes the recent advances in the synthesis of graphene nanocomposites with polysaccharides, which are abundant in nature and are easily synthesized bio-based polymers. Polysaccharides can be classified in various ways such as cellulose, chitosan, starch, and alginates, each group with unique and different properties. Alginates are considered to be ideal for the preparation of nanocomposites with graphene derivatives due to their environmental-friendly potential. The characteristics of such nanocomposites are discussed here and are compared with regard to their mechanical properties and their various applications. PMID:28787964

  19. A new method to study complex materials in solid state chemistry: application to chalcogenide materials

    NASA Astrophysics Data System (ADS)

    Lippens, P. E.; Olivier-Fourcade, J.; Jumas, J. C.

    1998-08-01

    We show that a combined application of Mössbauer spectroscopy and other experimental tools such as X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and nuclear magnetic resonance provides a coherent picture of the local electronic structure in chalcogenide materials. In order to develop this idea we propose an analysis of the Sn, Sb and Te local electronic structures for three different systems of materials. The first example concerns the In Sn S system. We show that Li insertion in In16Sn4S32 leads to changes of the Sn oxidation states from Sn(IV) to Sn(II). The second example concerns materials of the Tl Sb S system. We show that variations of the 121Sb Mössbauer isomer shift and surface of the first peak of the X-ray absorption spectra at the Sb LIII edge can be linearly correlated because of the main influence of the Sb 5s electrons. This is explained by changes in the local environment of the Sb atoms. The last example concerns the crystalline phases of the Tl Sn Te system. The formal oxidation numbers of the Te atoms are determined from 125Te Mössbauer spectroscopy and X-ray photoelectron spectroscopy. They are related to the different types of bonds involving the Te atoms in the Tl Sn Te compounds.

  20. Wet-chemistry processing of powdery raw material for high-tech ceramics

    PubMed Central

    2012-01-01

    The purpose of this study was to develop wet-chemistry approaches for the synthesis of ultradispersed and mesoporous metal oxide powders and powdery composites intended for usage in the production of ceramic materials with desired properties. The focus is on the development of template synthesis of mesoporous metal silicates as well as obtaining nano- and subnanopowders by a modified sol-gel technique and template methods. Families of mesoporous (2 to 300 nm) metal silicates and nano-oxides and subnanopowders (4 to 300 nm) were synthesized by the template method and modified sol-gel technique, respectively. Texture and morphology of the obtained objects have been studied by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, Brunauer-Emmett-Teller analysis, and N2 adsorption-desorption. It was found that morphological parameters of the metal oxide obtained by the modified sol-gel technique depend nonlinearly on the initial molar ratio value of the sol stabilizer and metal in the reaction medium as well as the nature of the stabilizer. It has been shown that the nature of structure-directing components determines the morphology of the silicate obtained by the template method: dispersion and shape of its particles. The developed laboratory technology corresponds to the conception of soft chemistry and may be adapted to the manufacture of ultradispersed materials for catalysis, solar cells, fuel cells, semiconductors, sensors, low-sized electronic devices of new generation, etc. PMID:22221657

  1. Isotopic Fractionation in Primitive Material: Quantifying the Contribution of Interstellar Chemistry

    NASA Technical Reports Server (NTRS)

    Charnley, Steven

    2010-01-01

    Anomalously fractionated isotopic material is found in many primitive Solar System objects, such as meteorites and comets. It is thought, in some cases, to trace interstellar matter that was incorporated into the Solar Nebula without undergoing significant processing. We will present the results of models of the nitrogen, oxygen, and carbon fractionation chemistry in dense molecular clouds, particularly in cores where substantial freeze-out of molecules on to dust has occurred. The range of fractionation ratios expected in different interstellar molecules will be discussed and compared to the ratios measured in molecular clouds, comets and meteoritic material. These models make several predictions that can be tested in the near future by molecular line observations, particularly with ALMA.

  2. Computational chemistry modeling and design of photoswitchable alignment materials for optically addressable liquid crystal devices

    NASA Astrophysics Data System (ADS)

    Marshall, K. L.; Sekera, E. R.; Xiao, K.

    2015-09-01

    Photoalignment technology based on optically switchable "command surfaces" has been receiving increasing interest for liquid crystal optics and photonics device applications. Azobenzene compounds in the form of low-molar-mass, watersoluble salts deposited either directly on the substrate surface or after dispersion in a polymer binder have been almost exclusively employed for these applications, and ongoing research in the area follows a largely empirical materials design and development approach. Recent computational chemistry advances now afford unprecedented opportunities to develop predictive capabilities that will lead to new photoswitchable alignment layer materials with low switching energies, enhanced bistability, write/erase fatigue resistance, and high laser-damage thresholds. In the work described here, computational methods based on the density functional theory and time-dependent density functional theory were employed to study the impact of molecular structure on optical switching properties in photoswitchable methacrylate and acrylamide polymers functionalized with azobenzene and spiropyran pendants.

  3. Chemistry of green encapsulating molding compounds at interfaces with other materials in electronic devices

    NASA Astrophysics Data System (ADS)

    Scandurra, A.; Zafarana, R.; Tenya, Y.; Pignataro, S.

    2004-07-01

    The interface chemistry between encapsulating epoxy phenolic molding compound (EMC) containing phosphorous based organic flame retardant (the so called "green materials") and copper oxide-hydroxide and aluminum oxide-hydroxide surfaces have been studied in comparison with "conventional" EMC containing bromine and antimony as flame retardant. These green materials are designed to reduce the presence of toxic elements in the electronic packages and, consequently, in the environment. For the study were used a Scanning Acoustic Microscopy for delamination measurements, a dynamometer for the pull strength measurements and an ESCA spectrometer for chemical analysis of the interface. The general behavior of the green compound in terms of delamination, adhesion, and corrosion is found better or at least comparable than that of the conventional EMC.

  4. Isotopic Fractionation in Primitive Material: Quantifying the Contribution of Interstellar Chemistry

    NASA Technical Reports Server (NTRS)

    Charnley, Steven

    2010-01-01

    Anomalously fractionated isotopic material is found in many primitive Solar System objects, such as meteorites and comets. It is thought, in some cases, to trace interstellar matter that was incorporated into the Solar Nebula without undergoing significant processing. We will present the results of models of the nitrogen, oxygen, and carbon fractionation chemistry in dense molecular clouds, particularly in cores where substantial freeze-out of molecules on to dust has occurred. The range of fractionation ratios expected in different interstellar molecules will be discussed and compared to the ratios measured in molecular clouds, comets and meteoritic material. These models make several predictions that can be tested in the near future by molecular line observations, particularly with ALMA.

  5. Acute toxicity and chemistry of urban and nonurban bed material, Maricopa County, Arizona

    SciTech Connect

    Lopes, T.J.

    1995-12-31

    The acute toxicity and chemistry of bed material in the Phoenix, Arizona, area were characterized to determine if urban activities degrade bed-material quality. Samples were collected from unpaved lots and ephemeral channels in urban and undeveloped drainage basins. Samples were sieved to less than 63 microns to make comparisons between samples and were analyzed for constituent concentrations and acute toxicity using the amphipod Hyalella azteca. Analysis of variance with Tukeys` multiple comparison test indicated that bed-material samples from the undeveloped drainage basin were more toxic than samples from ephemeral channels. The toxicity of bed material was not significantly different between undeveloped and urban drainage basins and between urban drainage basins and ephemeral channels. The most toxic bed-material samples from urban drainage basins appeared to be those samples collected from areas where stormwater accumulates. Concentrations of ammonia, lead, cadmium, and zinc were significantly greater in urban bed-material samples than in samples from the undeveloped drainage basin and ephemeral channels. Zinc and cadmium were associated with organic carbon in urban bed-material samples, and trace metals were associated with iron and manganese in samples from the undeveloped drainage basin. Mortality rates in bed-material samples from the undeveloped drainage basin moderately correlated with recoverable concentrations of zinc (rank correlation of 0.71), lead (0.59), and copper (0.46). Mortality rates in bed-material samples from urban drainage basins significantly correlated with recoverable concentrations of cadmium (0.81) and zinc (0.70).The association of trace metals with iron and manganese seemed to increase trace-metal bioavailability when compared with trace metals associated with organic carbon.

  6. A chemistry and material perspective on lithium redox flow batteries towards high-density electrical energy storage.

    PubMed

    Zhao, Yu; Ding, Yu; Li, Yutao; Peng, Lele; Byon, Hye Ryung; Goodenough, John B; Yu, Guihua

    2015-11-21

    Electrical energy storage system such as secondary batteries is the principle power source for portable electronics, electric vehicles and stationary energy storage. As an emerging battery technology, Li-redox flow batteries inherit the advantageous features of modular design of conventional redox flow batteries and high voltage and energy efficiency of Li-ion batteries, showing great promise as efficient electrical energy storage system in transportation, commercial, and residential applications. The chemistry of lithium redox flow batteries with aqueous or non-aqueous electrolyte enables widened electrochemical potential window thus may provide much greater energy density and efficiency than conventional redox flow batteries based on proton chemistry. This Review summarizes the design rationale, fundamentals and characterization of Li-redox flow batteries from a chemistry and material perspective, with particular emphasis on the new chemistries and materials. The latest advances and associated challenges/opportunities are comprehensively discussed.

  7. The Effectiveness of Substituting Locally Available Materials in Teaching Chemistry in Nigeria: A Case for Science Education in Developing Countries

    ERIC Educational Resources Information Center

    DomNwachukwu, Nkechi S.; DomNwachukwu, Chinaka S.

    2006-01-01

    This article investigates the effectiveness of improvising locally available materials for teaching chemistry in Nigeria, as a case for a culture of improvisation for teaching the sciences in developing countries. The scarcity and cost of imported materials for teaching science has remained a major challenge to teaching sciences in developing…

  8. Structural and defect chemistry guidelines for Sr(V,Nb)O3-based SOFC anode materials.

    PubMed

    Macías, J; Yaremchenko, A A; Fagg, D P; Frade, J R

    2015-04-28

    Structural and defect chemistry guidelines were used for Nb-substituted SrVO3-δ materials, designed to meet SOFC anode requirements, with emphasis on redox tolerance, thermochemical compatibility with other SOFC materials, electrical conductivity and adjustable changes in oxygen stoichiometry for their prospective impact on electrocatalytic performance. SrV1-xNbxO3-δ (x = 0-0.30) ceramics were prepared by solid-state synthesis and sintered at 1773 K in a reducing atmosphere. XRD and SEM/EDS showed that under these conditions a single-phase cubic perovskite structure appears up to x ≈ 0.25. Electrical conductivity is metallic-like and nearly p(O2)-independent. Although substitution by niobium decreases the conductivity, which still exceeds 100 S cm(-1) for x ≤ 0.20 at temperatures below 1273 K, it also expands the stability domain of the cubic perovskite phase and suppresses partly high thermochemical expansion characteristic of parent SrVO3-δ. The upper p(O2) limit of phase stability was found to shift from ∼2 × 10(-15) atm for the undoped material to ∼2 × 10(-12) atm for x = 0.30, whereas the average thermal expansion coefficient at 773-1223 K decreased from 22.7 × 10(-6) to 13.3 × 10(-6) K(-1). SrV1-xNbxO3-δ perovskites undergo oxidative decomposition in air, which causes dimensional and microstructural changes. However, sluggish kinetics of oxidation under inert gas conditions results in nearly reversible behavior in relatively short-term redox cycles between reducing and inert atmospheres. Subtle structural changes and a close correlation with point defect chemistry clarify these sluggish changes and provide guidelines to retain the metastability.

  9. Cytotoxicity of magnetic nanoparticles derived from green chemistry against human cells

    NASA Astrophysics Data System (ADS)

    Hanumandla, Pranitha

    The core-shelled Fe3O4 magnetic nanoparticles (MNPs) have been extensively investigated by the researchers due to their diversified applications. Recently, the study on the toxicity of nanomaterials has been drawn increasing attention to reduce or mitigate the environmental hazards and health risk. The objectives of this thesis are three fold: 1) prepare series functionalized Fe3O4 MNPs and optimize the synthesis variables of; 2) characterize their nanostructures using the state-of-the-art instrumental techniques; and 3) evaluate their cytotoxicity by measurement of nitrogen monoxide (NO) release, reactive oxygen species (ROS) and single oxygen species (SOS) generation. In order to prepare the crystalline Fe3O4 MNPs, a cost-effective and user-friendly wet chemistry (Sol-Gel) method was used. Two Indian medicinal plants were extracted to derive the active chemicals, which were used to functionalize the Fe3O 4 MNPs. The results indicated that the Fe3O4 MNPs were well-indexed with the standard inverse spinel structure (PDF 65-3107, a=8.3905A, α = 90°). The particle's sizes varied from 6-10 nm with the Fe3O 4 MNPs acting as cores and medicinal extracts as shell. The active chemical components extracted from two Hygrophila auriculata/ Chlorophytum borivilianum are fatty acid, Saponins, sterols, carbohydrates and amino acids, which are in agreement with the reported data. Toxicological evaluations of MNPs indicated that the Fe3O4 MNPs functionalized with Hygrophila auriculata/ Chlorophytum borivilianum extract prepared at room temperature were toxic to the cells when compared to the control, and act in a mechanism similar to the actions of hydrogen peroxide (H2O2). These functionalized MNPs, which were prepared at 100 ° C, displayed similar mechanism of action to the anticancer drug (SN-38). It was also found that the MNPs prepared at lower temperatures are less toxic and showed similar mechanism of action as the sodium nitrite (NaNO 2).

  10. Dynamic Covalent Chemistry-based Sensing: Pyrenyl Derivatives of Phenylboronic Acid for Saccharide and Formaldehyde

    NASA Astrophysics Data System (ADS)

    Chang, Xingmao; Fan, Jiayun; Wang, Min; Wang, Zhaolong; Peng, Haonan; He, Gang; Fang, Yu

    2016-08-01

    We synthesized two specially designed pyrenyl (Py) derivatives of phenylboronic acid, PSNB1 and PSNB2, of which PSNB2 self-assemble to form dynamic aggregate in methanol-water mixture (1:99, v/v) via intermolecular H-bonding and pi-pi stacking. Interestingly, the dynamic aggregate shows smart response to presence of fructose (F) as evidenced by fluorescence color change from green to blue. More interestingly, the fluorescence emission of the resulted PSNB2-F changes from blue to green with the addition of formaldehyde (FA). The reason behind is formation of a PSNB2-F dimer via FA cross-linking. Based upon the reactions as found, sensitive and fast sensing of F and FA in water was realized, of which the experimental DLs could be significantly lower than 10 μM for both analytes, and the response times are less than 1 min. It is believed that not only the materials as created may have the potential to find real-life applications but also the strategy as developed can be adopted to develop other dynamic materials.

  11. Dynamic Covalent Chemistry-based Sensing: Pyrenyl Derivatives of Phenylboronic Acid for Saccharide and Formaldehyde

    PubMed Central

    Chang, Xingmao; Fan, Jiayun; Wang, Min; Wang, Zhaolong; Peng, Haonan; He, Gang; Fang, Yu

    2016-01-01

    We synthesized two specially designed pyrenyl (Py) derivatives of phenylboronic acid, PSNB1 and PSNB2, of which PSNB2 self-assemble to form dynamic aggregate in methanol-water mixture (1:99, v/v) via intermolecular H-bonding and pi-pi stacking. Interestingly, the dynamic aggregate shows smart response to presence of fructose (F) as evidenced by fluorescence color change from green to blue. More interestingly, the fluorescence emission of the resulted PSNB2-F changes from blue to green with the addition of formaldehyde (FA). The reason behind is formation of a PSNB2-F dimer via FA cross-linking. Based upon the reactions as found, sensitive and fast sensing of F and FA in water was realized, of which the experimental DLs could be significantly lower than 10 μM for both analytes, and the response times are less than 1 min. It is believed that not only the materials as created may have the potential to find real-life applications but also the strategy as developed can be adopted to develop other dynamic materials. PMID:27498703

  12. Marihuana-derived material: biochemical studies of the ocular responses.

    PubMed

    Green, K; Cheeks, K; Mittag, T; Riley, M V; Symonds, C M; Deutsch, H M; Hodges, L C; Zalkow, L H

    1985-05-01

    Some biochemical factors of the iris-ciliary body of the rabbit have been examined for effects induced by water-soluble marihuana-derived material (MDM). Adenylate cyclase activity and sensitivity to beta-adrenergic agonists were unchanged, as measured 4 hours after MDM administration in vivo. Magnesium-dependent and anion-sensitive, but not sodium-potassium, ATPase activities were inhibited 6 hours after MDM administration in vivo, although they were unaffected by in vitro incubation. Topical administration of a potent substance P antagonist had no effect on the time course or magnitude of intravenous MDM-induced ocular effects in rabbit. Intravenously administered sugars antagonized the effects of MDM on intraocular pressure. A variety of drugs which display a range of biochemical effects varying from beta-adrenergic receptor agonism, to alteration of glycoprotein residues were employed. None of the agents employed, ranging from cAMP modifiers to protein synthesis blockers, had any effect on the MDM-induced response. It is apparent that the mechanism underlying the ocular hypotensive effect of MDM does not reside in mediation through adenylate cyclase, ATPase or substance P, but rather through a mechanism mediated by terminal sugar moieties on the molecule. The data suggest that modification of the surface membrane glycoprotein residues on the ciliary epithelium can induce marked alterations in aqueous humor flow rate.

  13. Computational Material Modeling of Hydrated Cement Paste Calcium Silicate Hydrate (C-S-H) Chemistry Structure - Influence of Magnesium Exchange on Mechanical Stiffness: C-S-H Jennite

    DTIC Science & Technology

    2015-04-27

    material chemistry structure are studied following a molecular dynamics (MD) computational modeling methodology. Calcium ions are replaced with... chemistry structure. Conference Name: 1st Pan-American Conference on Computational Mechanics Conference Date: April 27, 2015 1st Pan-American Congress on...MODELING OF C-S-H Material chemistry level modeling following the principles and techniques commonly grouped under Computational Material Science is

  14. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1982

    1982-01-01

    Presents background information, laboratory procedures, classroom materials/activities, and experiments for chemistry. Topics include superheavy elements, polarizing power and chemistry of alkali metals, particulate carbon from combustion, tips for the chemistry laboratory, interesting/colorful experiments, behavior of bismuth (III) iodine, and…

  15. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1982

    1982-01-01

    Presents background information, laboratory procedures, classroom materials/activities, and experiments for chemistry. Topics include superheavy elements, polarizing power and chemistry of alkali metals, particulate carbon from combustion, tips for the chemistry laboratory, interesting/colorful experiments, behavior of bismuth (III) iodine, and…

  16. Creating a Discovery Platform for Confined-Space Chemistry and Materials: Metal-Organic Frameworks.

    SciTech Connect

    Allendorf, Mark D.; Greathouse, Jeffery A.; Simmons, Blake

    2008-09-01

    Metal organic frameworks (MOF) are a recently discovered class of nanoporous, defect-free crystalline materials that enable rational design and exploration of porous materials at the molecular level. MOFs have tunable monolithic pore sizes and cavity environments due to their crystalline nature, yielding properties exceeding those of most other porous materials. These include: the lowest known density (91% free space); highest surface area; tunable photoluminescence; selective molecular adsorption; and methane sorption rivaling gas cylinders. These properties are achieved by coupling inorganic metal complexes such as ZnO4 with tunable organic ligands that serve as struts, allowing facile manipulation of pore size and surface area through reactant selection. MOFs thus provide a discovery platform for generating both new understanding of chemistry in confined spaces and novel sensors and devices based on their unique properties. At the outset of this project in FY06, virtually nothing was known about how to couple MOFs to substrates and the science of MOF properties and how to tune them was in its infancy. An integrated approach was needed to establish the required knowledge base for nanoscale design and develop methodologies integrate MOFs with other materials. This report summarizes the key accomplishments of this project, which include creation of a new class of radiation detection materials based on MOFs, luminescent MOFs for chemical detection, use of MOFs as templates to create nanoparticles of hydrogen storage materials, MOF coatings for stress-based chemical detection using microcantilevers, and "flexible" force fields that account for structural changes in MOFs that occur upon molecular adsorption/desorption. Eight journal articles, twenty presentations at scientific conferences, and two patent applications resulted from the work. The project created a basis for continuing development of MOFs for many Sandia applications and succeeded in securing $2.75 M in

  17. Synthesis and lanthanide coordination chemistry of trifluoromethyl derivatives of phosphinoylmethyl pyridine N-oxides

    SciTech Connect

    Pailloux, Sylvie; Shirima, Cornel Edicome; Duesler, Eileen N.; Smith, Karen Ann; Paine, Robert T.; Klaehn, John D.; McIlwain, Michael E; Hay, Benjamin

    2009-01-01

    A synthetic route for the formation of 2-[bis-(2-trifluoromethyl-phenyl)-phosphinoylmethyl]-pyridine N-oxide (1c) and 2-[bis-(3,5-trifluoromethyl-phenyl)-phosphinoylmethyl]-pyridine N-oxide (1d) was developed and the new ligands characterized by spectroscopic methods and single crystal X-ray diffraction analyses. The coordination chemistry of the ligands was examined with early and late lanthanide ions. The molecular structure of one complex, [Yb(1c)(NO3)3(DMF)](DMF)(H2O)0.5, was determined by single crystal X-ray diffraction methods and the ligand found to coordinate in a bidentate fashion. This coordination chemistry is compared against lanthanide coordination chemistry observed for the related ligand, [Ph2P(O)CH2] C5H4NO.

  18. My maize and blue brick road to physical organic chemistry in materials

    PubMed Central

    2016-01-01

    Summary Similar to Dorothy’s journey along the yellow brick road in The Wizard of Oz, this perspective carves out the path I took from my early childhood fascinations with science through my independent career at the University of Michigan (maize and blue). The influential research projects and mentors are highlighted, including some fortuitous experimental results that drew me into the field of supramolecular chemistry, specifically, and organic materials, broadly. My research group’s efforts toward designing new sensors based on small molecule gelators are described. In particular, I highlight how our design strategy has evolved as we learn more about molecular gelators. This perspective concludes with some predictions about where molecular gels, as well as my personal and professional life, are headed. PMID:26977181

  19. A Comprehensive Evaluation of the Performance and Materials Chemistry of a Sililcone-Based Replicating Compound

    SciTech Connect

    Kalan, Michael

    2014-05-01

    The objective of this project was to characterize the performance and chemistry of a siliconebased replicating compound. Some silicone replicating compounds are useful for critical inspection of surface features. Common applications are for examining micro-cracks, surface pitting, scratching, and other surface defects. Materials characterization techniques were used: FTIR, XPS, ToF-SIMS, AFM, and Confocal Microscopy to evaluate the replicating compound. These techniques allowed for the characterization and verification of the resolution capabilities and surface contamination that may be a result of using the compound. FTIR showed the compound is entirely made from silicone constituents. The AFM and Confocal Microscopy results showed the compound does accurately replicate the surface features to the claimed resolution. XPS and ToF-SIMS showed there is a silicone contaminant layer left behind when a cured replica is peeled off a surface. Attempts to clean off the contamination could not completely remove all silicone residues.

  20. My maize and blue brick road to physical organic chemistry in materials.

    PubMed

    McNeil, Anne J

    2016-01-01

    Similar to Dorothy's journey along the yellow brick road in The Wizard of Oz, this perspective carves out the path I took from my early childhood fascinations with science through my independent career at the University of Michigan (maize and blue). The influential research projects and mentors are highlighted, including some fortuitous experimental results that drew me into the field of supramolecular chemistry, specifically, and organic materials, broadly. My research group's efforts toward designing new sensors based on small molecule gelators are described. In particular, I highlight how our design strategy has evolved as we learn more about molecular gelators. This perspective concludes with some predictions about where molecular gels, as well as my personal and professional life, are headed.

  1. Insights into the surface chemistry and electronic properties of sp(2) and sp(3)-hybridized nanocarbon materials for catalysis.

    PubMed

    Lin, Yangming; Feng, Zhenbao; Yu, Linhui; Gu, Qinging; Wu, Shuchang; Su, Dang Sheng

    2017-04-27

    Ultra-dispersed nanodiamond and its derivatives (UNDDs), including bucky nanodiamond and onion-like carbon, offer superior catalytic behavior relative to other nanocarbons. However, a systematic study of their unique properties has been rarely achieved. Their surface chemistry and electronic properties are therefore studied to reveal the essential differences of UNDDs compared to other nanocarbons for catalysis.

  2. Chemistry and structure of coal derived asphaltenes and preasphaltenes. Quarterly progress report, January-March 1980

    SciTech Connect

    Yen, T.F.

    1980-01-01

    The following conclusions are drawn: (1) the aromaticity of petroleum-derived asphaltene (f/sub a/ = 0.2-0.5) is lower than that of coal-derived asphaltene (f/sub a/ = 0.6-0.7). (2) The aromatic ring systems within petroleum-derived asphaltene are much more ccondensed (peri) (H/sub aru//C/sub ar/ = 0.3-0.5) than that of coal-derived asphaltene (kata)(H/sub aru//C/sub ar/ = 0.5-0.7). (3) The substituents of the petroleum-derived asphaltenes are longer (n = 4-6) than those of coal-derived asphaltenes (n = 1). (4) The aromatic system of petroleum-derived asphaltene is extensively substituted (70 to 80%), whereas the coal-derived asphaltene is sparingly substituted (35 to 45%). (5) The molecular weight of petroleum-derived asphaltene is ca. 10 times higher than that of the coal-derived asphaltene. (6) Petroleum-derived asphaltene is less reactive to physical or chemical agents than that of coal-derived asphaltene. (7) Petroleum-derived asphaltene is more highly associated (Me = 5-7) than that of coal-derived asphaltene (Me-2-4). This will be reflected in the ease of processing. (8) Petroleum-derived asphaltene is less poplar than the coal-derived asphaltene.

  3. Patterning Self-Assembled Monolayers on Gold: Green Materials Chemistry in the Teaching Laboratory

    ERIC Educational Resources Information Center

    McFarland, Adam D.; Huffman, Lauren M.; Parent, Kathryn, E.; Hutchison, James E.; Thompson, John E.

    2004-01-01

    An experiment demonstrating self-assembled monolayer (SAM) chemistry, organic thin-film patterning and the use of molecular functionality to control macroscopic properties is described. Several important green chemistry principles are introduced.

  4. Patterning Self-Assembled Monolayers on Gold: Green Materials Chemistry in the Teaching Laboratory

    ERIC Educational Resources Information Center

    McFarland, Adam D.; Huffman, Lauren M.; Parent, Kathryn, E.; Hutchison, James E.; Thompson, John E.

    2004-01-01

    An experiment demonstrating self-assembled monolayer (SAM) chemistry, organic thin-film patterning and the use of molecular functionality to control macroscopic properties is described. Several important green chemistry principles are introduced.

  5. Development and Assessment of Green, Research-Based Instructional Materials for the General Chemistry Laboratory

    ERIC Educational Resources Information Center

    Cacciatore, Kristen L.

    2010-01-01

    This research entails integrating two novel approaches for enriching student learning in chemistry into the context of the general chemistry laboratory. The first is a pedagogical approach based on research in cognitive science and the second is the green chemistry philosophy. Research has shown that inquiry-based approaches are effective in…

  6. Development and Assessment of Green, Research-Based Instructional Materials for the General Chemistry Laboratory

    ERIC Educational Resources Information Center

    Cacciatore, Kristen L.

    2010-01-01

    This research entails integrating two novel approaches for enriching student learning in chemistry into the context of the general chemistry laboratory. The first is a pedagogical approach based on research in cognitive science and the second is the green chemistry philosophy. Research has shown that inquiry-based approaches are effective in…

  7. Identification of Protein Targets of 4-Hydroxynonenal Using Click Chemistry for Ex Vivo Biotinylation of Azido and Alkynyl Derivatives

    PubMed Central

    Vila, Andrew; Tallman, Keri A.; Jacobs, Aaron T.; Liebler, Daniel C.; Porter, Ned A.; Marnett, Lawrence J.

    2009-01-01

    Polyunsaturated fatty acids (PUFA) are primary targets of free radical damage during oxidative stress. Diffusible electrophilic α, β-unsaturated aldehydes, such as 4-hydroxynonenal (HNE), have been shown to modify proteins that mediate cell signaling (e.g. IKK and Keap1) and alter gene expression pathways responsible for inducing antioxidant genes, heat shock proteins, and the DNA damage response. To fully understand cellular responses to HNE, it is important to determine its protein targets in an unbiased fashion. This requires a strategy for detecting and isolating HNE-modified proteins regardless of the nature of the chemical linkage between HNE and its targets. Azido or alkynyl derivatives of HNE were synthesized and demonstrated to be equivalent to HNE in their ability to induce heme oxygenase induction and induce apoptosis in colon cancer (RKO) cells. Cells exposed to the tagged HNE derivatives were lysed and exposed to reagents to effect Staudinger ligation or copper-catalyzed Huisgen 1,3 dipolar cycloaddition reaction (click chemistry) to conjugate HNE-adducted proteins with biotin for subsequent affinity purification. Both strategies yielded efficient biotinylation of tagged HNE-protein conjugates but click chemistry was found to be superior for recovery of biotinylated proteins from streptavidin-coated beads. Biotinylated proteins were detected in lysates from RKO cell incubations with azido-HNE at concentrations as low as 1 μM. These proteins were affinity purified with streptavidin beads and proteomic analysis was performed by linear ion trap mass spectrometry. Proteomic analysis revealed a dose-dependent increase in labeled proteins with increased sequence coverage at higher concentrations. Several proteins involved in stress signaling (heat shock proteins 70 and 90, and the 78-kDa glucose-regulated protein) were selectively adducted by azido- and alkynyl-HNE. The use of azido and alkynyl derivatives in conjunction with click chemistry appears to be

  8. Effect of Material Ion Exchanges on the Mechanical Stiffness Properties and Shear Deformation of Hydrated Cement Material Chemistry Structure C-S-H Jennite -- A Computational Modeling Study

    NASA Astrophysics Data System (ADS)

    Adebiyi, Babatunde Mattew

    Material properties and performance are governed by material molecular chemistry structures and molecular level interactions. Methods to understand relationships between the material properties and performance and their correlation to the molecular level chemistry and morphology, and thus find ways of manipulating and adjusting matters at the atomistic level in order to improve material performance, are required. A computational material modeling methodology is investigated and demonstrated for a key cement hydrated component material chemistry structure of Calcium-Silicate-Hydrate (C-S-H) Jennite in this work. The effect of material ion exchanges on the mechanical stiffness properties and shear deformation behavior of hydrated cement material chemistry structure of Calcium Silicate Hydrate (C-S-H) Jennite was studied. Calcium ions were replaced with Magnesium ions in Jennite structure of the C-S-H gel. Different level of substitution of the ions was used. The traditional Jennite structure was obtained from the American Mineralogist Crystal Structure Database and super cells of the structures were created using a Molecular Dynamics Analyzer and Visualizer Material Studio. Molecular dynamics parameters used in the modeling analysis were determined by carrying out initial dynamic studies. 64 unit cell of C-S-H Jennite was used in material modeling analysis studies based on convergence results obtained from the elastic modulus and total energies. NVT forcite dynamics using COMPASS force field based on 200 ps dynamics time was used to determine mechanical modulus of the traditional C-S-H gel and the Magnesium ion modified structures. NVT Discover dynamics using COMPASS forcefield was used in the material modeling studies to investigate the influence of ionic exchange on the shear deformation of the associated material chemistry structures. A prior established quasi-static deformation method to emulate shear deformation of C-S-H material chemistry structure that is

  9. The effect of C-OH functionality on the surface chemistry of biomass-derived molecules: ethanol chemistry on Rh(100).

    PubMed

    Caglar, B; Olus Ozbek, M; Niemantsverdriet, J W Hans; Weststrate, C J Kees-Jan

    2016-11-21

    The adsorption and decomposition of ethanol on Rh(100) was studied as a model reaction to understand the role of C-OH functionalities in the surface chemistry of biomass-derived molecules. A combination of experimental surface science and computational techniques was used: (i) temperature programmed reaction spectroscopy (TPRS), reflection absorption infrared spectroscopy (RAIRS), work function measurements (Kelvin Probe - KP), and density functional theory (DFT). Ethanol produces ethoxy (CH3CH2O) species via O-H bond breaking upon adsorption at 100 K. Ethoxy decomposition proceeds differently depending on the surface coverage. At low coverage, the decomposition of ethoxy species occurs viaβ-C-H cleavage, which leads to an oxometallacycle (OMC) intermediate. Decomposition of the OMC scissions (at 180-320 K) ultimately produces CO, H2 and surface carbon. At high coverage, along with the pathway observed in the low coverage case, a second pathway occurs around 140-200 K, which produces an acetaldehyde intermediate viaα-C-H cleavage. Further decomposition of acetaldehyde produces CH4, CO, H2 and surface carbon. However, even at high coverage this is a minor pathway, and methane selectivity is 10% at saturation coverage. The results suggests that biomass-derived oxygenates, which contain an alkyl group, react on the Rh(100) surface to produce synthesis gas (CO and H2), surface carbon and small hydrocarbons due to the high dehydrogenation and C-C bond scission activity of Rh(100).

  10. Sintered silicon carbide: a new ceramic vessel material for microwave chemistry in single-mode reactors.

    PubMed

    Gutmann, Bernhard; Obermayer, David; Reichart, Benedikt; Prekodravac, Bojana; Irfan, Muhammad; Kremsner, Jennifer M; Kappe, C Oliver

    2010-10-25

    Silicon carbide (SiC) is a strongly microwave absorbing chemically inert ceramic material that can be utilized at extremely high temperatures due to its high melting point and very low thermal expansion coefficient. Microwave irradiation induces a flow of electrons in the semiconducting ceramic that heats the material very efficiently through resistance heating mechanisms. The use of SiC carbide reaction vessels in combination with a single-mode microwave reactor provides an almost complete shielding of the contents inside from the electromagnetic field. Therefore, such experiments do not involve electromagnetic field effects on the chemistry, since the semiconducting ceramic vial effectively prevents microwave irradiation from penetrating the reaction mixture. The involvement of electromagnetic field effects (specific/nonthermal microwave effects) on 21 selected chemical transformations was evaluated by comparing the results obtained in microwave-transparent Pyrex vials with experiments performed in SiC vials at the same reaction temperature. For most of the 21 reactions, the outcome in terms of conversion/purity/product yields using the two different vial types was virtually identical, indicating that the electromagnetic field had no direct influence on the reaction pathway. Due to the high chemical resistance of SiC, reactions involving corrosive reagents can be performed without degradation of the vessel material. Examples include high-temperature fluorine-chlorine exchange reactions using triethylamine trihydrofluoride, and the hydrolysis of nitriles with aqueous potassium hydroxide. The unique combination of high microwave absorptivity, thermal conductivity, and effusivity on the one hand, and excellent temperature, pressure and corrosion resistance on the other hand, makes this material ideal for the fabrication of reaction vessels for use in microwave reactors.

  11. Development of new methods and polyphosphazene chemistries for advanced materials applications

    NASA Astrophysics Data System (ADS)

    Hindenlang, Mark D.

    The work described within this thesis focuses on the design, synthesis, and characterization of new phosphazenes with potential in advanced materials applications. Additionally, these unique polymers required the development of novel reaction methods or the investigation of new phosphazene chemistry to achieve their synthesis. Chapter 1 lays out some of the basic principles and fundamentals of polymer chemistry. Chapter 2 investigates the use of iodinated polyphosphazenes as x-ray opaque materials. Single-substituent polymers with 4-iodophenoxy or 4-iodophenylanaline ethyl ester units as the only side groups were prepared. Although a single-substitutent polymer with 3,5-diiodotyrosine ethyl ester groups was difficult to synthesize, probably because of steric hindrance, mixed-substituent polymers that contained the non-iodinated ethyl esters of glycyine, alanine, or phenylalanine plus a corresponding iodinated substituent, could be synthesized. Multinuclear NMR spectroscopy was used to follow the substitution of side groups onto the phosphazene back bone and judge the ratio of substituents. Chapter 3 details the initial investigation into 3,4-dihydroxy-L-phenylalanine ethyl ester and dopamine substituted polyphosphazenes that could be applied to a number of applications. L-DOPAEE was acetonide protected to prevent crosslinking reactions by the catechole functionality. Cyclic small molecule studies and macromolecular substitution reactions on the linear high polymer were conducted with the protected L-DOPA. Continuing studies into protection of the dopamine catechol have elucidated a viable method for the synthesis of amino-linked dopamine polymers. Chapter 4 describes a method for the synthesis of phosphazenes with quaternary amine complexes as potential antibacterial agents. Replacement reactions of pyridine alkoxides and chlorophosphazenes were first attempted at the small molecule level to study the reactivities of pyridine alkoxides. The formation of an

  12. Sol-Gel Synthesis of a Biotemplated Inorganic Photocatalyst: A Simple Experiment for Introducing Undergraduate Students to Materials Chemistry

    ERIC Educational Resources Information Center

    Boffa, Vittorio; Yue, Yuanzheng; He, Wen

    2012-01-01

    As part of a laboratory course, undergraduate students were asked to use baker's yeast cells as biotemplate in preparing TiO[subscript 2] powders and to test the photocatalytic activity of the resulting materials. This laboratory experience, selected because of the important environmental implications of soft chemistry and photocatalysis, provides…

  13. Sol-Gel Synthesis of a Biotemplated Inorganic Photocatalyst: A Simple Experiment for Introducing Undergraduate Students to Materials Chemistry

    ERIC Educational Resources Information Center

    Boffa, Vittorio; Yue, Yuanzheng; He, Wen

    2012-01-01

    As part of a laboratory course, undergraduate students were asked to use baker's yeast cells as biotemplate in preparing TiO[subscript 2] powders and to test the photocatalytic activity of the resulting materials. This laboratory experience, selected because of the important environmental implications of soft chemistry and photocatalysis, provides…

  14. Effect of Clickers "versus" Online Homework on Students' Long-Term Retention of General Chemistry Course Material

    ERIC Educational Resources Information Center

    Gebru, Misganaw T.; Phelps, Amy J.; Wulfsberg, Gary

    2012-01-01

    This study reports the effects of student response systems (clickers) "versus" online homework on students' long-term retention of General Chemistry I course material. Long-term content retention was measured by a comprehensive yearlong American Chemical Society (ACS) GC97 exam administered seven months after students had completed the General…

  15. Effect of Clickers "versus" Online Homework on Students' Long-Term Retention of General Chemistry Course Material

    ERIC Educational Resources Information Center

    Gebru, Misganaw T.; Phelps, Amy J.; Wulfsberg, Gary

    2012-01-01

    This study reports the effects of student response systems (clickers) "versus" online homework on students' long-term retention of General Chemistry I course material. Long-term content retention was measured by a comprehensive yearlong American Chemical Society (ACS) GC97 exam administered seven months after students had completed the General…

  16. Chemistry and materials science progress report. Weapons-supporting research and laboratory directed research and development: FY 1995

    SciTech Connect

    1996-04-01

    This report covers different materials and chemistry research projects carried out a Lawrence Livermore National Laboratory during 1995 in support of nuclear weapons programs and other programs. There are 16 papers supporting weapons research and 12 papers supporting laboratory directed research.

  17. Highly Soluble p-Terphenyl and Fluorene Derivatives as Efficient Dopants in Plastic Scintillators for Sensitive Nuclear Material Detection.

    PubMed

    Sellinger, Alan; Yemam, Henok A; Mahl, Adam; Greife, Uwe; Tinkham, Jonathan; Koubek, Joshua

    2017-04-10

    Plastic scintillators are commonly used as first-line detectors for special nuclear materials. Current state-of-the-art plastic scintillators based on poly(vinyltoluene) (PVT) matrices containing high loadings (>15.0 wt%) of 2,5-diphenyloxazole (PPO) offer neutron signal discrimination in gamma radiation background (termed pulse shape discrimination, PSD), however they suffer from poor mechanical properties. In this work, a series of p-terphenyl and fluorene derivatives were synthesized and used as dopants in PVT based plastic scintillators as possible alternatives to PPO to address the mechanical property issue and to study the PSD mechanism. The derivatives were synthesized from low cost starting materials in high yields using simple chemistry. The photophysical and thermal properties were investigated for their influence on radiation sensitivity/detection performance, and mechanical stability. A direct correlation was found between the melting point of the dopants and the subsequent mechanical properties of the PVT based plastic scintillators. Select fluorene derivatives produced scintillator samples whose mechanical properties exceeded those of the commercial PPO based scintillators while producing acceptable PSD capabilities. The physical properties of the synthesized dopants were also investigated to examine their effect on the samples. Planar derivatives of fluorene were found to be highly soluble in PVT matrices with little to no aggregation induced effects.

  18. Organic Metals and Semiconductors: The Chemistry of Polyacetylene, (CH)x, and Its Derivatives.

    DTIC Science & Technology

    1979-11-24

    diferent &*a Rtsp ~t3n& 18. SUPPLEMENTARY NOTES Paper presented at the 3rd International Congress of Quantum Chemistry, Kyoto, Japan, October 1979 ., Is...prepared using a lower catalyst concentration (7). Highly porous, very low density, "foam- like" (C.) can be obtained from these gels (7). Both cis...MacDiarmid, A.G.: 1979, Proceedings NATO ASI on Low Dimen- sional Solids, Tomar, Portugal, Aug. 1979. Io - -’ - -- - l . -- --- ...... - --- -7- p-(CH

  19. Comprehensive Reference Ranges for Hematology and Clinical Chemistry Laboratory Parameters Derived from Normal Nigerian Adults

    PubMed Central

    Miri-Dashe, Timzing; Osawe, Sophia; Tokdung, Monday; Daniel, Nenbammun; Choji, Rahila Pam; Mamman, Ille; Deme, Kurt; Damulak, Dapus; Abimiku, Alash’le

    2014-01-01

    Background Interpretation of laboratory test results with appropriate diagnostic accuracy requires reference or cutoff values. This study is a comprehensive determination of reference values for hematology and clinical chemistry in apparently healthy voluntary non-remunerated blood donors and pregnant women. Methods and findings Consented clients were clinically screened and counseled before testing for HIV, Hepatitis B, Hepatitis C and Syphilis. Standard national blood donors’ questionnaire was administered to consented blood donors. Blood from qualified volunteers was used for measurement of complete hematology and chemistry parameters. Blood samples were analyzed from a total of 383 participants, 124 (32.4%) males, 125 (32.6%) non-pregnant females and 134 pregnant females (35.2%) with a mean age of 31 years. Our results showed that the red blood cells count (RBC), Hemoglobin (HB) and Hematocrit (HCT) had significant gender difference (p = 0.000) but not for total white blood count (p>0.05) which was only significantly higher in pregnant verses non-pregnant women (p = 0.000). Hemoglobin and Hematocrit values were lower in pregnancy (P = 0.000). Platelets were significantly higher in females than men (p = 0.001) but lower in pregnant women (p = 0.001) with marked difference in gestational period. For clinical chemistry parameters, there was no significant difference for sodium, potassium and chloride (p>0.05) but gender difference exists for Bicarbonate (HCO3), Urea nitrogen, Creatinine as well as the lipids (p<0.05). Total bilirubin was significantly higher in males than females (p = 0.000). Significant differences exist for all chemistry parameters between pregnant and non-pregnant women in this study (p<0.05), except Amylase and total cholesterol (p>0.05). Conclusions Hematological and Clinical Chemistry reference ranges established in this study showed significant gender differences. Pregnant women also differed from non

  20. Chemistry of decomposition of freshwater wetland sedimentary organic material during ramped pyrolysis

    NASA Astrophysics Data System (ADS)

    Williams, E. K.; Rosenheim, B. E.

    2011-12-01

    Ramped pyrolysis methodology, such as that used in the programmed-temperature pyrolysis/combustion system (PTP/CS), improves radiocarbon analysis of geologic materials devoid of authigenic carbonate compounds and with low concentrations of extractable authochthonous organic molecules. The approach has improved sediment chronology in organic-rich sediments proximal to Antarctic ice shelves (Rosenheim et al., 2008) and constrained the carbon sequestration potential of suspended sediments in the lower Mississippi River (Roe et al., in review). Although ramped pyrolysis allows for separation of sedimentary organic material based upon relative reactivity, chemical information (i.e. chemical composition of pyrolysis products) is lost during the in-line combustion of pyrolysis products. A first order approximation of ramped pyrolysis/combustion system CO2 evolution, employing a simple Gaussian decomposition routine, has been useful (Rosenheim et al., 2008), but improvements may be possible. First, without prior compound-specific extractions, the molecular composition of sedimentary organic matter is unknown and/or unidentifiable. Second, even if determined as constituents of sedimentary organic material, many organic compounds have unknown or variable decomposition temperatures. Third, mixtures of organic compounds may result in significant chemistry within the pyrolysis reactor, prior to introduction of oxygen along the flow path. Gaussian decomposition of the reaction rate may be too simple to fully explain the combination of these factors. To relate both the radiocarbon age over different temperature intervals and the pyrolysis reaction thermograph (temperature (°C) vs. CO2 evolved (μmol)) obtained from PTP/CS to chemical composition of sedimentary organic material, we present a modeling framework developed based upon the ramped pyrolysis decomposition of simple mixtures of organic compounds (i.e. cellulose, lignin, plant fatty acids, etc.) often found in sedimentary

  1. Research progress on polyoxometalate-based transition-metal-rare-earth heterometallic derived materials: synthetic strategies, structural overview and functional applications.

    PubMed

    Zhao, Jun-Wei; Li, Yan-Zhou; Chen, Li-Juan; Yang, Guo-Yu

    2016-03-25

    With the rapid development of science and technology and the trend of multidisciplinary pervasion, POM-based TM-RE heterometallic chemistry (POM = polyoxometalate, TM = transition-metal, RE = rare-earth) has become one of the most rapidly growing and challengeable areas of inorganic chemistry due to the impressive structural diversities, various chemical compositions and potential applications of these materials in magnetism, optics, electrochemistry, electrocatalysis and materials science. Over the past several years, continuous interest and persisting efforts have been dedicated to the preparation and exploration of POM-based TM-RE heterometallic derived materials (PTRHDMs), which have led to more than two hundred PTRHDMs. In this review, we summarize the structural types of reported PTRHDMs together with synthetic strategies, structural motifs and relevant functional applications. The exciting array of this emerging research theme presages continuous growth and great vitality. In the last section, some prospects of this branch are also presented and possible guidance for future work is outlined.

  2. A click chemistry approach to pleuromutilin conjugates with nucleosides or acyclic nucleoside derivatives and their binding to the bacterial ribosome.

    PubMed

    Lolk, Line; Pøhlsgaard, Jacob; Jepsen, Anne Sofie; Hansen, Lykke H; Nielsen, Henrik; Steffansen, Signe I; Sparving, Laura; Nielsen, Annette B; Vester, Birte; Nielsen, Poul

    2008-08-28

    Pleuromutilin and its derivatives are antibacterial drugs that inhibit protein synthesis in bacteria by binding to ribosomes. To promote rational design of pleuromutilin based drugs, 19 pleuromutilin conjugates with different nucleoside fragments as side chain extensions were synthesized by a click chemistry protocol. Binding was assessed by chemical footprinting of nucleotide U2506 in 23S rRNA, and all conjugates bind to varying degree reflecting their binding affinity to the peptidyl transferase center. The side chain extensions also show various protections at position U2585. Docking studies of the conjugates with the highest affinities support the conclusion that despite the various conjugations, the pleuomutilin skeleton binds in the same binding pocket. The conjugated triazole moiety is well accommodated, and the nucleobases are placed in different pockets in the 50S ribosomal subunit. The derivative showing the highest affinity and a significantly better binding than pleuromutilin itself contains an adenine-9-ylpropylene triazole conjugate to pleuromutilin C-22.

  3. A click chemistry approach to pleuromutilin derivatives, part 2: conjugates with acyclic nucleosides and their ribosomal binding and antibacterial activity.

    PubMed

    Dreier, Ida; Kumar, Surender; Søndergaard, Helle; Rasmussen, Maria Louise; Hansen, Lykke Haastrup; List, Nanna Holmgaard; Kongsted, Jacob; Vester, Birte; Nielsen, Poul

    2012-03-08

    Pleuromutilin is an antibiotic that binds to bacterial ribosomes and thereby inhibit protein synthesis. A new series of semisynthetic pleuromutilin derivatives were synthesized by a click chemistry strategy. Pleuromutilin was conjugated by different linkers to a nucleobase, nucleoside, or phenyl group, as a side-chain extension at the C22 position of pleuromutilin. The linkers were designed on the basis of the best linker from our first series of pleuromutilin derivatives following either conformational restriction or an isosteric methylene to oxygen exchange. The binding of the new compounds to the Escherichia coli ribosome was investigated by molecular modeling and chemical footprinting of nucleotide U2506, and it was found that all the derivatives bind to the specific site and most of them better than pleuromutilin itself. The effect of the side-chain extension was also explored by chemical footprinting of nucleotide U2585, and the results showed that all the compounds interact with this position to varying degrees. Derivatives with a conformational restriction of the linker generally had a higher affinity than derivatives with an isosteric exchange of one of the carbons in the linker with a hydrophilic oxygen. A growth inhibition assay with three different bacterial strains showed significant activity of several of the new compounds.

  4. Recent advances in the application of electron tomography to materials chemistry.

    PubMed

    Leary, Rowan; Midgley, Paul A; Thomas, John Meurig

    2012-10-16

    , have all contributed significantly to the further development of quantitative 3D studies of nanostructured materials, including nanoparticle-heterogeneous catalysts, fuel-cell components, and drug-delivery systems, as well as photovoltaic and plasmonic devices, and are likely to enhance our knowledge of many other facets of materials chemistry, such as organic-inorganic composites, solar-energy devices, bionanotechnology, biomineralization, and energy-storage systems composed of high-permittivity metal oxides.

  5. Nanoindentation derived stress-strain properties of dental materials.

    PubMed

    He, Li H; Swain, Michael V

    2007-07-01

    The aim of the study is to investigate the stress-strain response of different dental materials, especially dental brittle materials, and compare them with enamel. A nano-based indentation system (Ultra Micro-Indentation System, UMIS-2000, CSIRO, Australia) was used to determine the indentation stress-strain response of two kinds of dental ceramics (Cerec 2 Mark II and Vita VM9), one kind of dental alloy (Wiron 99) and healthy enamel. A spherical indenter was used to test the materials with nanometer and micro-Newton displacement and force resolution. Assuming the elastic modulus remained constant, a plot of contact pressure versus contact strain, H-a/R, of each material was obtained. By comparing the H-a/R curve of the different materials with enamel, it can be concluded that only the metallic alloy, has similar stress-strain response as enamel. Dental ceramics showed much higher yield stress response than enamel. VM9, a porcelain veneer component of crown/bridge structure, is slightly softer than its core, Mark II. The yield point for Mark II and VM9 are nearly 10 and 7GPa, respectively, and approximately 2GPa for Wiron alloy and enamel. H-a/R curves provide a new method to compare the mechanical properties of different dental materials. From the standpoint of structural reliability, strong and tough materials with primarily elastic response, such as toughened ceramics are required to enable dental crown/bridges to have long term reliability. On the other hand, materials with too high hardness or yield response may damage opposing teeth during occlusal contact. Future studies may establish a relationship between stress and strain property and abrasive wear of dental material.

  6. Insights into the physical chemistry of materials from advances in HAADF-STEM

    DOE PAGES

    Sohlberg, Karl; Pennycook, Timothy J.; Zhou, Wu; ...

    2014-11-13

    The observation that, ‘‘New tools lead to new science’’[P. S. Weiss, ACS Nano., 2012, 6(3), 1877–1879], is perhaps nowhere more evident than in scanning transmission electron microscopy (STEM). Advances in STEM have endowed this technique with several powerful and complimentary capabilities. For example, the application of high-angle annular dark-field imaging has made possible real-space imaging at subangstrom resolution with Z-contrast (Z = atomic number). Further advances have wrought: simultaneous real-space imaging and elemental identification by using electron energy loss spectroscopy (EELS); 3-dimensional (3D) mapping by depth sectioning; monitoring of surface diffusion by time-sequencing of images; reduced electron energy imaging formore » probing graphenes; etc. In this paper we review how these advances, often coupled with first-principles theory, have led to interesting and important new insights into the physical chemistry of materials. We then review in detail a few specific applications that highlight some of these STEM capabilities.« less

  7. Insights into the physical chemistry of materials from advances in HAADF-STEM

    SciTech Connect

    Sohlberg, Karl; Pennycook, Timothy J.; Zhou, Wu; Pennycook, Stephen J.

    2014-11-13

    The observation that, ‘‘New tools lead to new science’’[P. S. Weiss, ACS Nano., 2012, 6(3), 1877–1879], is perhaps nowhere more evident than in scanning transmission electron microscopy (STEM). Advances in STEM have endowed this technique with several powerful and complimentary capabilities. For example, the application of high-angle annular dark-field imaging has made possible real-space imaging at subangstrom resolution with Z-contrast (Z = atomic number). Further advances have wrought: simultaneous real-space imaging and elemental identification by using electron energy loss spectroscopy (EELS); 3-dimensional (3D) mapping by depth sectioning; monitoring of surface diffusion by time-sequencing of images; reduced electron energy imaging for probing graphenes; etc. In this paper we review how these advances, often coupled with first-principles theory, have led to interesting and important new insights into the physical chemistry of materials. We then review in detail a few specific applications that highlight some of these STEM capabilities.

  8. Immunity induced by a broad class of inorganic crystalline materials is directly controlled by their chemistry.

    PubMed

    Williams, Gareth R; Fierens, Kaat; Preston, Stephen G; Lunn, Daniel; Rysnik, Oliwia; De Prijck, Sofie; Kool, Mirjam; Buckley, Hannah C; Lambrecht, Bart N; O'Hare, Dermot; Austyn, Jonathan M

    2014-06-02

    There is currently no paradigm in immunology that enables an accurate prediction of how the immune system will respond to any given agent. Here we show that the immunological responses induced by members of a broad class of inorganic crystalline materials are controlled purely by their physicochemical properties in a highly predictable manner. We show that structurally and chemically homogeneous layered double hydroxides (LDHs) can elicit diverse human dendritic cell responses in vitro. Using a systems vaccinology approach, we find that every measured response can be modeled using a subset of just three physical and chemical properties for all compounds tested. This correlation can be reduced to a simple linear equation that enables the immunological responses stimulated by newly synthesized LDHs to be predicted in advance from these three parameters alone. We also show that mouse antigen-specific antibody responses in vivo and human macrophage responses in vitro are controlled by the same properties, suggesting they may control diverse responses at both individual component and global levels of immunity. This study demonstrates that immunity can be determined purely by chemistry and opens the possibility of rational manipulation of immunity for therapeutic purposes.

  9. Click chemistry in mesoporous materials: functionalization of porous silicon rugate filters.

    PubMed

    Ciampi, Simone; Böcking, Till; Kilian, Kristopher A; Harper, Jason B; Gooding, J Justin

    2008-06-03

    In this paper we report the use of the optical properties of porous silicon photonic crystals, combined with the chemical versatility of acetylene-terminated SAMs, to demonstrate the applicability of "click" chemistry to mesoporous materials. Cu(I)-catalyzed alkyne-azide cycloaddition reactions were employed to modify the internal pore surfaces through a two-step hydrosilylation/cycloaddition procedure. A positive outcome of this catalytic process, here performed in a spatially confined environment, was only observed in the presence of a ligand-stabilized Cu(I) species. Detailed characterization using Fourier transform infrared spectroscopy and optical reflectivity measurements demonstrated that the surface acetylenes had reacted in moderate to high yield to afford surfaces exposing chemical functionalities of interest. The porous silicon photonic crystals modified by the two-step strategy, and exposing oligoether moieties, displayed improved resistance toward the nonspecific adsorption of proteins as determined with fluorescently labeled bovine serum albumin. These results demonstrate that "click" immobilization offers a versatile, experimentally simple, and modular approach to produce functionalized porous silicon surfaces for applications as diverse as porous silicon-based sensing devices and implantable biomaterials.

  10. Insights into the physical chemistry of materials from advances in HAADF-STEM.

    PubMed

    Sohlberg, Karl; Pennycook, Timothy J; Zhou, Wu; Pennycook, Stephen J

    2015-02-14

    The observation that, "New tools lead to new science"[P. S. Weiss, ACS Nano., 2012, 6(3), 1877-1879], is perhaps nowhere more evident than in scanning transmission electron microscopy (STEM). Advances in STEM have endowed this technique with several powerful and complimentary capabilities. For example, the application of high-angle annular dark-field imaging has made possible real-space imaging at sub-angstrom resolution with Z-contrast (Z = atomic number). Further advances have wrought: simultaneous real-space imaging and elemental identification by using electron energy loss spectroscopy (EELS); 3-dimensional (3D) mapping by depth sectioning; monitoring of surface diffusion by time-sequencing of images; reduced electron energy imaging for probing graphenes; etc. In this paper we review how these advances, often coupled with first-principles theory, have led to interesting and important new insights into the physical chemistry of materials. We then review in detail a few specific applications that highlight some of these STEM capabilities.

  11. Impact of Water Chemistry, Pipe Material and Stagnation on the Building Plumbing Microbiome.

    PubMed

    Ji, Pan; Parks, Jeffrey; Edwards, Marc A; Pruden, Amy

    2015-01-01

    A unique microbiome establishes in the portion of the potable water distribution system within homes and other buildings (i.e., building plumbing). To examine its composition and the factors that shape it, standardized cold water plumbing rigs were deployed at the treatment plant and in the distribution system of five water utilities across the U.S. Three pipe materials (copper with lead solder, CPVC with brass fittings or copper/lead combined pipe) were compared, with 8 hour flush cycles of 10 minutes to simulate typical daily use patterns. High throughput Illumina sequencing of 16S rRNA gene amplicons was employed to profile and compare the resident bulk water bacteria and archaea. The utility, location of the pipe rig, pipe material and stagnation all had a significant influence on the plumbing microbiome composition, but the utility source water and treatment practices were dominant factors. Examination of 21 water chemistry parameters suggested that the total chlorine concentration, pH, P, SO42- and Mg were associated with the most of the variation in bulk water microbiome composition. Disinfectant type exerted a notably low-magnitude impact on microbiome composition. At two utilities using the same source water, slight differences in treatment approaches were associated with differences in rare taxa in samples. For genera containing opportunistic pathogens, Utility C samples (highest pH of 9-10) had the highest frequency of detection for Legionella spp. and lowest relative abundance of Mycobacterium spp. Data were examined across utilities to identify a true universal core, special core, and peripheral organisms to deepen insight into the physical and chemical factors that shape the building plumbing microbiome.

  12. Impact of Water Chemistry, Pipe Material and Stagnation on the Building Plumbing Microbiome

    PubMed Central

    Ji, Pan; Parks, Jeffrey; Edwards, Marc A.; Pruden, Amy

    2015-01-01

    A unique microbiome establishes in the portion of the potable water distribution system within homes and other buildings (i.e., building plumbing). To examine its composition and the factors that shape it, standardized cold water plumbing rigs were deployed at the treatment plant and in the distribution system of five water utilities across the U.S. Three pipe materials (copper with lead solder, CPVC with brass fittings or copper/lead combined pipe) were compared, with 8 hour flush cycles of 10 minutes to simulate typical daily use patterns. High throughput Illumina sequencing of 16S rRNA gene amplicons was employed to profile and compare the resident bulk water bacteria and archaea. The utility, location of the pipe rig, pipe material and stagnation all had a significant influence on the plumbing microbiome composition, but the utility source water and treatment practices were dominant factors. Examination of 21 water chemistry parameters suggested that the total chlorine concentration, pH, P, SO42- and Mg were associated with the most of the variation in bulk water microbiome composition. Disinfectant type exerted a notably low-magnitude impact on microbiome composition. At two utilities using the same source water, slight differences in treatment approaches were associated with differences in rare taxa in samples. For genera containing opportunistic pathogens, Utility C samples (highest pH of 9–10) had the highest frequency of detection for Legionella spp. and lowest relative abundance of Mycobacterium spp. Data were examined across utilities to identify a true universal core, special core, and peripheral organisms to deepen insight into the physical and chemical factors that shape the building plumbing microbiome. PMID:26495985

  13. Biologic properties of surgical scaffold materials derived from dermal ECM.

    PubMed

    Kulig, Katherine M; Luo, Xiao; Finkelstein, Eric B; Liu, Xiang-Hong; Goldman, Scott M; Sundback, Cathryn A; Vacanti, Joseph P; Neville, Craig M

    2013-07-01

    Surgical scaffold materials manufactured from donor human or animal tissue are increasingly being used to promote soft tissue repair and regeneration. The clinical product consists of the residual extracellular matrix remaining after a rigorous decellularization process. Optimally, the material provides both structural support during the repair period and cell guidance cues for effective incorporation into the regenerating tissue. Surgical scaffold materials are available from several companies and are unique products manufactured by proprietary methodology. A significant need exists for a more thorough understanding of scaffold properties that impact the early steps of host cell recruitment and infiltration. In this study, a panel of in vitro assays was used to make direct comparisons of several similar, commercially-available materials: Alloderm, Medeor Matrix, Permacol, and Strattice. Differences in the materials were detected for both cell signaling and scaffold architecture-dependent cell invasion. Material-conditioned media studies found Medeor Matrix to have the greatest positive effect upon cell proliferation and induction of migration. Strattice provided the greatest chemotaxis signaling and best suppressed apoptotic induction. Among assays measuring structure-dependent properties, Medeor Matrix was superior for cell attachment, followed by Permacol. Only Alloderm and Medeor Matrix supported chemotaxis-driven cell invasion beyond the most superficial zone. Medeor Matrix was the only material in the chorioallantoic membrane assay to support substantial cell invasion. These results indicate that both biologic and structural properties need to be carefully assessed in the considerable ongoing efforts to develop new uses and products in this important class of biomaterials. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Sol-gel derived electrode materials for supercapacitor applications

    NASA Astrophysics Data System (ADS)

    Lin, Chuan

    1998-12-01

    Electrochemical capacitors have been receiving increasing interest in recent years for use in energy storage systems because of their high energy and power density and long cycle lifes. Possible applications of electrochemical capacitors include high power pulsed lasers, hybrid power system for electric vehicles, etc. In this dissertation, the preparation of electrode materials for use as electrochemical capacitors has been studied using the sol-gel process. The high surface area electrode materials explored in this work include a synthetic carbon xerogel for use in a double-layer capacitor, a cobalt oxide xerogel for use in a pseudocapacitor, and a carbon-ruthenium xerogel composite, which utilizes both double-layer and faradaic capacitances. The preparation conditions of these materials were investigated in detail to maximize the surface area and optimize the pore size so that more energy could be stored while minimizing mass transfer limitations. The microstructures of the materials were also correlated with their performance as electrochemical capacitors to improve their energy and power densities. Finally, an idealistic mathematical model, including both double-layer and faradaic processes, was developed and solved numerically. This model can be used to perform the parametric studies of an electrochemical capacitor so as to gain a better understanding of how the capacitor works and also how to improve cell operations and electrode materials design.

  15. Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry

    NASA Astrophysics Data System (ADS)

    Page, M.; Saxe, P.; Adams, G. F.; Lengsfield, B. H., III

    1984-02-01

    It is shown how the invariance of the Born—Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.

  16. Recent advances in gossypol derivatives and analogs: a chemistry and biology view.

    PubMed

    Lu, Yuzhi; Li, Jun; Dong, Chun-E; Huang, Jian; Zhou, Hai-Bing; Wang, Wei

    2017-07-01

    Gossypol as a natural occurring polyphenol has been studied in a wide range of therapeutic contexts for a long time. The chemical modifications on gossypol were limited due to the unique chemical properties of polyphenols. The design and synthesis of gossypol derivatives and the exploration of their biological activities are the interest of the synthetic chemists, medicinal chemists and pharmacologists. Thus, the progress of diverse gossypol derivatives and analogs' synthesis, biological activities, mechanism elucidation and drug discovery based on gossypol scaffold is summarized.

  17. Method for deriving information regarding stress from a stressed ferromagnetic material

    DOEpatents

    Jiles, D.C.

    1991-04-30

    A nondestructive evaluation technique is disclosed for deriving stress in ferromagnetic materials including deriving anhysteretic and hysteresis magnetization curves for the material in both unstressed and stressed states. The anhysteretic curve is expressed as a Langevin function. The stress is expressed as an equivalent magnetic field dependent on stress and change of magnetostriction with magnetization. By measurement of these bulk magnetic properties, stress can be derived.

  18. Method for deriving information regarding stress from a stressed ferromagnetic material

    DOEpatents

    Jiles, David C.

    1991-04-30

    A non-destructive evaluation technique for deriving stress in ferromagnetic materials including deriving anhysteretic and hysteresis magnetization curves for the material in both unstressed and stressed states. The anhysteretic curve is expressed as a Langevin function. The stress is expressed as an equivalent magnetic field dependent on stress and change of magnetostriction with magnetization. By measurement of these bulk magnetic properties, stress can be derived.

  19. Environmental chemistry. Seventh edition

    SciTech Connect

    Manahan, S.E.

    1999-11-01

    This book presents a basic understanding of environmental chemistry and its applications. In addition to providing updated materials in this field, the book emphasizes the major concepts essential to the practice of environmental chemistry. Topics of discussion include the following: toxicological chemistry; toxicological chemistry of chemical substances; chemical analysis of water and wastewater; chemical analysis of wastes and solids; air and gas analysis; chemical analysis of biological materials and xenobiotics; fundamentals of chemistry; and fundamentals of organic chemistry.

  20. Characterization of surface active materials derived from farm products

    USDA-ARS?s Scientific Manuscript database

    Surface active materials obtained by chemical modification of plant protein isolates (lupin, barley, oat), corn starches (dextrin, normal, high amylose, and waxy) and soybean oil (soybean oil based polysoaps, SOPS) were investigated for their surface and interfacial properties using axisymmetric dro...

  1. Discovery and Development of Natural Product-derived Chemotherapeutic Agents Based on a Medicinal Chemistry Approach⊥†

    PubMed Central

    Lee, Kuo-Hsiung

    2010-01-01

    Medicinal plants have long been an excellent source of pharmaceutical agents. Accordingly, the long term objectives of the author's research program are to discover and design new chemotherapeutic agents based on plant-derived compound leads by using a medicinal chemistry approach, which is a combination of chemistry and biology. Different examples of promising bioactive natural products and their synthetic analogs, including sesquiterpene lactones, quassinoids, naphthoquinones, phenylquinolones, dithiophenediones, neo-tanshinlactone, tylophorine, suksdorfin, DCK, and DCP, will be presented with respect to their discovery and preclinical development as potential clinical trial candidates. Research approaches include bioactivity- or mechanism of action-directed isolation and characterization of active compounds, rational drug design-based modification and analog synthesis, as well as structure-activity relationship and mechanism of action studies. Current clinical trials agents discovered by the Natural Products Research Laboratories, University of North Carolina, include bevirimat (dimethyl succinyl betulinic acid), which is now in Phase IIb trials for treating AIDS. Bevirimat is also the first in a new class of HIV drug candidates called “maturation inhibitors”. In addition, an etoposide analog, GL-331, progressed to anticancer Phase II clinical trials, and the curcumin analog JC-9 is in Phase II clinical trials for treating acne and in development for trials against prostate cancer. The discovery and development of these clinical trials candidates will also be discussed. PMID:20187635

  2. Possible Origin for Porphin Derivatives in Prebiotic Chemistry a Computational Study

    NASA Astrophysics Data System (ADS)

    Aylward, Nigel; Bofinger, Neville

    2005-08-01

    A set of chemical reactions is postulated to account for the formation of the macrocyclic porphin structure, basic to the pyrrole derivatives chlorophyll, protoporphyrin, heme and bilirubin, important in photosynthesis, respiration and digestion. A set of equations is given for the prebiotic synthesis of porphin derivatives from the simple molecules; cyanoacetylene, diacetylene, carbon monoxide and ammonia that have been detected in space. A number of isomers of hydrogenated porphin arise which may lose hydrogen to give ultimately porphin and its dehydrogenated derivative. The reactions, while not unique, provide a pathway which has been shown to be feasible from the overall enthalpy changes in the ZKE approximation at the HF and MP2/6-31G* level

  3. Development and characterization of a (99m) Tc-tricarbonyl-labelled estradiol derivative obtained by "Click Chemistry" with potential application in estrogen receptors imaging.

    PubMed

    Tejería, María Emilia; Giglio, Javier; Dematteis, Silvia; Rey, Ana

    2017-09-01

    Assessment of the presence of estrogen receptors in breast cancer is crucial for treatment planning. With the objective to develop a potential agent for estrogen receptors imaging, we present the development and characterization of a (99m) Tc-tricarbonyl-labelled estradiol derivative. Using ethinylestradiol as starting material, an estradiol derivative bearing a 1,4-disubstituted 1,2,3-triazole-containing tridentate ligand system was synthesized by "Click Chemistry" and fully characterized. Labelling with high yield and radiochemical purity was achieved through the formation of a (99m) Tc-tricarbonyl complex. The radiolabelled compound was stable, exhibited moderate binding to plasma protein (approximately 33%) and lipophilicity in the adequate range (logP 1.3 ± 0.1 at pH 7.4). Studies in MCF7 showed promising uptake values (approximately 2%). However, more than 50% of the activity is quickly released from the cell. Biodistribution experiments in normal rats confirmed the expected "in vivo" stability of the radiotracer but showed very high gastrointestinal and liver activity, which is inconvenient for in vivo applications. Taking into consideration the well-documented influence of the chelating system in the physicochemical and biological behaviour of technetium-labelled small biomolecules, research will be continued using the same pharmacophore but different complexation modalities of technetium. Copyright © 2017 John Wiley & Sons, Ltd.

  4. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    NASA Astrophysics Data System (ADS)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  5. Click-chemistry-derived tetracycline-amino acid conjugates exhibiting exceptional potency and exclusive recognition of the reverse tet repressor.

    PubMed

    Usai, Igor; Krueger, Marcus; Einsiedel, Jürgen; Hillen, Wolfgang; Gmeiner, Peter

    2010-03-22

    A click-chemistry-based synthesis of biologically active doxycycline-amino acid conjugates is described. Starting from 9-aminodoxycycline derivatives and complementary functionalized amino acids, ligation was accomplished by copper(I)-catalyzed azide-alkyne [3+2] cycloaddition (CuAAC). The final products were tested in a variety of TetR and revTetR systems, and the C-terminally linked phenylalanine conjugate 12 c exhibited high selectivity for revTetR over TetR. Besides the unique property of the specific effector 12 c to effectively differentiate TetR and its reverse phenotype, the test compound proved to be almost devoid of any antibacterial activity; this will be highly beneficial for future applications to control gene expression in bacterial systems.

  6. Identifying and Dealing with Hazardous Materials and Procedures in the General Chemistry Laboratory.

    ERIC Educational Resources Information Center

    Katz, David A.

    1982-01-01

    A survey of freshman chemistry laboratory manuals identified 15 questionable laboratory procedures, including the use of potentially hazardous chemicals. Alternatives are suggested for each hazard discussed (such as using a substitute solvent for benzene). (SK)

  7. Identifying and Dealing with Hazardous Materials and Procedures in the General Chemistry Laboratory.

    ERIC Educational Resources Information Center

    Katz, David A.

    1982-01-01

    A survey of freshman chemistry laboratory manuals identified 15 questionable laboratory procedures, including the use of potentially hazardous chemicals. Alternatives are suggested for each hazard discussed (such as using a substitute solvent for benzene). (SK)

  8. Effect of Material Ion Exchanges on the Mechanical Stiffness Properties and Shear Deformation of Hydrated Cement Material Chemistry Structure C-S-H Jennit - A Computational Modeling Study

    DTIC Science & Technology

    2014-01-01

    deformation method to emulate shear deformation of C-S-H material chemistry structure that is based on a triclinic crystal structure was used, by deforming the... triclinic crystal structure at 0.2 degree per time step for 75 steps of deformation. It was observed that there is a decrease in the total...Ife, where he graduated with a first class honors in Chemical Engineering. He then proceeded to work as a Project Engineer with Exxon Mobil, and as a

  9. 77 FR 14022 - Guidance for Industry on Chemistry, Manufacturing, and Controls Information-Fermentation-Derived...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-03-08

    ... Veterinary Medicinal Use; Availability AGENCY: Food and Drug Administration, HHS. ACTION: Notice. SUMMARY..., Drug Substances, and Related Drug Products for Veterinary Medicinal Use.'' The purpose of this document... fermentation-derived intermediates, drug substances, and related drug products for veterinary medicinal...

  10. Sustainable thermoplastic elastomers derived from cellulose, fatty acid and furfural via ATRP and click chemistry.

    PubMed

    Yu, Juan; Lu, Chuanwei; Wang, Chunpeng; Wang, Jifu; Fan, Yimin; Chu, Fuxiang

    2017-11-15

    Cellulose-based thermoplastic elastomers (TPEs) have attracted considerable attention because of their rigid backbone, good mechanical properties, renewable nature and abundance. In the present study, sustainable TPEs based on ethyl cellulose (EC), fatty acid and furfural were generated by the combination of ATRP and "click chemistry". To fabricate sustainable TPEs with higher toughness, a range of polymers, including mono random-copolymer poly(tetrahydrofurfuryl methacrylate-co-lauryl methacrylate) (P(THFMA-co-LMA), dual polymer side chains PTHFMA and PLMA, and mono-block copolymer PTHFMA-b-PLMA, were designed as side chains to fabricate EC brush copolymers with random, dual or block side chain architectures using the "grafting from" and "grafting onto" methods. The multi-armed structures, chemical compositions and phase separation of these EC brush copolymers were confirmed by FT-IR, (1)H NMR, GPC, DSC, TEM and SEM. Overall, three types of EC brush copolymers all exhibited the desired mechanical properties of TPEs. In addition, the EC brush copolymers with dual/block side chain architectures showed higher tensile strength than that of the random polymers with similar compositions. Copyright © 2017. Published by Elsevier Ltd.

  11. Nanocrystal conversion chemistry: A unified and materials-general strategy for the template-based synthesis of nanocrystalline solids

    SciTech Connect

    Vasquez, Yolanda; Henkes, Amanda E.; Chris Bauer, J.; Schaak, Raymond E.

    2008-07-15

    The concept of nanocrystal conversion chemistry, which involves the use of pre-formed nanoparticles as templates for chemical transformation into derivative solids, has emerged as a powerful approach for designing the synthesis of complex nanocrystalline solids. The general strategy exploits established synthetic capabilities in simple nanocrystal systems and uses these nanocrystals as templates that help to define the composition, crystal structure, and morphology of product nanocrystals. This article highlights key examples of 'conversion chemistry' approaches to the synthesis of nanocrystalline solids using a variety of techniques, including galvanic replacement, diffusion, oxidation, and ion exchange. The discussion is organized according to classes of solids, highlighting the diverse target systems that are accessible using similar chemical concepts: metals, oxides, chalcogenides, phosphides, alloys, intermetallic compounds, sulfides, and nitrides. - Graphical abstract: Nanocrystal conversion chemistry uses pre-formed nanoparticles as templates for chemical transformation into derivative solids, helping to define the composition, crystal structure, and morphology of product nanocrystals that have more complex features than their precursor templates. This article highlights the application of this concept to diverse classes of solids, including metals, oxides, chalcogenides, phosphides, alloys, intermetallics, sulfides, and nitrides.

  12. Mussel-mimetic, bioadhesive polymers from plant-derived materials.

    PubMed

    Hiraishi, Noriko; Kaneko, Daisaku; Taira, Shu; Wang, Siqian; Otsuki, Masayuki; Tagami, Junji

    2015-02-01

    Mussel-mimetic, bioadhesive polymers are synthesized from plant-derived sources. The strong adhesive action is caused by interactions between the catechol groups at the end of the polymer terminal chains and the substrate surface. Here, we present a preliminary study of the adhesion properties and a discussion of the adhesion mechanism. Two bioadhesive polymers were synthesized from natural plant-derived monomers by the transesterification of: (a) caffeic acid (3,4-dihydroxycinnamic acid; DHCA) and p-coumaric acid (4-hydroxycinnamic acid; 4HCA) to produce poly(DHCA-co-4HCA); and (b) 4-dihydroxyhydrocinnamic acid (DHHCA) and 3-(3-hydroxyphenyl) propionic acid (3HPPA) to produce poly(DHHCA-co-3HPPA). Thermoplastic poly(DHCA-co-4HCA) or poly(DHHCA-co-3HPPA) was placed between glass, carbon, steel, or bovine dentin substrates, and a lap shear adhesion test was conducted to compare them using conventional cyanoacrylate glue and epoxy resin. The greatest adhesion for all tested substrates was exhibited by poly(DHHCA-co-3HPPA), followed by epoxy resin adhesive, poly(DHCA-co-4HCA), and cyanoacrylate adhesive. The adhesive strength of poly(DHHCA-co-3HPPA) was greater than 25.6 MPa for glass, 29.6 MPa for carbon, 15.7 MPa for steel, and 16.3 MPA for bovine dentin. The adhesion of poly(DHHCA-co-3HPPA) might be the strongest reported for a mussel-mimic adhesive system, and could be a feasible alternative to petroleum adhesives. © 2013 Wiley Publishing Asia Pty Ltd.

  13. Enhancing Women's Undergraduate Experience in Physics and Chemistry Through a PUI/MRSEC Collaboration Emphasizing Materials Research

    NASA Astrophysics Data System (ADS)

    Goldberg, Velda; Malliaras, George; Schember, Helene; Singhota, Nevjinder

    2002-04-01

    This three-year collaboration between a predominately undergraduate women's college (Simmons College) and a NSF-supported Materials Research Science and Engineering Center (the Cornell Center for Materials Research (CCMR)) provides opportunities for physics and chemistry students to participate in materials-related research throughout their undergraduate careers, have access to sophisticated instrumentation, and gain related work experience in industrial settings. As part of the project, undergraduate students are involved in all aspects of a collaborative Simmons/Cornell research program concentrating on degradation processes in electroluminescent materials. This work is particularly interesting because an understanding and control of these processes will ultimately influence the use of these materials in various types of consumer products.

  14. Fractional diffusion equation with distributed-order material derivative. Stochastic foundations

    NASA Astrophysics Data System (ADS)

    Magdziarz, M.; Teuerle, M.

    2017-05-01

    In this paper, we present the stochastic foundations of fractional dynamics driven by the fractional material derivative of distributed-order type. Before stating our main result, we present the stochastic scenario which underlies the dynamics given by the fractional material derivative. Then we introduce the Lévy walk process of distributed-order type to establish our main result, which is the scaling limit of the considered process. It appears that the probability density function of the scaling limit process fulfills, in a weak sense, the fractional diffusion equation with the material derivative of distributed-order type.

  15. Chemistry and biology of ω-3 PUFA peroxidation-derived compounds.

    PubMed

    Wang, Weicang; Yang, Haixia; Johnson, David; Gensler, Catherine; Decker, Eric; Zhang, Guodong

    2016-12-31

    The ω-3 polyunsaturated fatty acids (PUFAs) are among the most popular dietary supplements in the US, but they are chemically unstable and highly prone to lipid peroxidation. Many studies performed in different countries demonstrate that the majority of ω-3 PUFA products on the market are oxidized, suggesting that the resulting ω-3 PUFA peroxidation-derived compounds could be widely consumed by the general public. Therefore, it is of practical importance to understand the effects of these oxidized lipid compounds on human health. In this review, we summarize and discuss the chemical structures and biological activities of ω-3 PUFA peroxidation-derived compounds, and emphasize the importance to better understand the role of lipid peroxidation in biological activities of ω-3 PUFAs. Copyright © 2016 Elsevier Inc. All rights reserved.

  16. Modification of chitosan derivatives of environmental and biological interest: a green chemistry approach.

    PubMed

    Abdelaal, Magdy Y; Sobahi, Tariq R; Al-Shareef, Hossa F

    2013-04-01

    Chitosan is a non-toxic polyaminosaccharide that is available in a variety of useful forms, and its chemical and biological properties make it a very attractive biomaterial that could be used in a wide variety of medicinal applications. This work focuses on the preparation of different chitosan derivatives by treatment with ethyl cellulose, cellulose triacetate and different carbohydrates in both neutral and slightly acidic media. It also addresses modification with glycidyltrimethyl ammonium chloride, phthalic anhydride and succinic acid derivatives. The obtained derivatives were crosslinked with glutaraldehyde. Thermo-gravimetric (TGA) and FT-IR spectroscopic analyses and electron scanning microscopy (SEM) were used to characterize the obtained products and demonstrate the success of the chitosan-modification process. The obtained products were tested for their ability to uptake transition metal ions from aqueous solutions, and their ion-uptake efficiency was determined with the aid of the ICP-AES technique. The bioactivity of some selected products was tested to study the effect of their concentrations on selected microorganisms. Burkholderia cepaci, Aspergillus niger, and Candida albicans were selected as representative examples of bacteria, yeasts and fungi, respectively.

  17. Bentonite-derived high-temperature structural materials

    NASA Astrophysics Data System (ADS)

    Delixiati, Ailipati

    This thesis provides new information that is relevant to the science and applications of hot-pressed bentonite and hot-pressed organobentonite, which are emerging high-temperature structural materials. The hot pressing involves no binder. The hardness, coefficient of friction, wear resistance and scratch resistance are greater for hot-pressed bentonite than hot-pressed organobentonite. This means that the resistance to strain-induced damage is superior for hot-pressed bentonite. Hot-pressed organobentonite exhibits a degree of lubricity. The modulus is higher for hot-pressed organobentonite than hot-pressed bentonite. The energy dissipation, deformability and degree of reversibility of the deformation are similar for hot-pressed bentonite and hot-pressed organobentonite. The values of the modulus and hardness of hot-pressed bentonite and hot-pressed organobentonite are lower than those of alumina, but are higher than those of polycrystalline graphite. The energy dissipation and deformability of hot-pressed bentonite or hot-pressed organobentonite are higher than those of alumina, but are lower than those of polycrystalline graphite. The values of the coefficient of friction of hot-pressed bentonite and hot-pressed organobentonite are higher than those of Inconel and stainless steel, and are much higher than that of polycrystalline graphite. The wear resistance of hot-pressed bentonite is similar to that of Inconel and stainless steel. The wear resistance of hot-pressed organobentonite is inferior to these, but is superior to that of polycrystalline graphite. The temperature rise upon friction/wear for hot-pressed bentonite and hot-pressed organobentonite is lower than that of Inconel, but is similar to those of stainless steel and is higher than that of polycrystalline graphite. The through-thickness relative dielectric constant is essentially equal (9) for hot-pressed bentonite and hot-pressed organobentonite. Both through-thickness and in-plane resistivities are

  18. Humic derivatives as promising hormone-like materials

    NASA Astrophysics Data System (ADS)

    Koroleva, R. P.; Khudaibergenova, E. M.; Kydralieva, K. A.; Jorobekova, Sh. J.

    2009-04-01

    The aim of this research is to prepare novel bio-inoculants derived from coal humic substances (HS) using bio-solubilization technique. This approach can be considered to some extent as model for supply plants with available nutrients throw the mineralisation of organic matter in soils by bacteria and fungi. Screening for the stable and active microorganisms' strains possessing ability to degrade humic substances was performed. The following subjects were examined using different isolation methods: natural microbial population from city soil, wood rot of Ulmis Pamila and biohumus of vermiculture of Eisenia foetida. Approaches for monitoring the humics-solubilizing fungi growth under liquid surface conditions in the presence of HS, proper conditions of bio-solubilization technique were elaborated. Coal humic acids (HA) from oxidized brown coal (Kyrgyz deposits) were isolated and added to a Czapek nutrient broth which was used either in full strength or without nitrogen source. The individual flasks were inoculated with natural microbial populations of corresponding cultivated soil, biohumus and wood rot samples for 12 months. Evaluation of phyto-hormonal activity of the produced HS and their derivatives in respect to higher plants with auxine and gibberellic tests was performed. To characterize structure of the biopreparations obtained, an experimental approach was undertaken that implies application of different complementary techniques for the structural analysis of biopreparations. As those were used: elemental and functional analysis, FTIR and 1H, 13C NMR spectroscopy and size-exclusion chromatography. According to the elemental composition of HS recovered from microbial cultures, a decrease in carbon and a significant increase of nitrogen in HS reisolated from the full strength broth inoculated with wood-decay microorganisms has been found. If biohumus microorganisms were used as inoculum, only minor changes were detected in the elemental composition of HS. A

  19. Combinatorial chemistry in nematodes: modular assembly of primary metabolism-derived building blocks

    PubMed Central

    2016-01-01

    The nematode Caenorhabditis elegans was the first animal to have its genome fully sequenced and has become an important model organism for biomedical research. However, like many other animal model systems, its metabolome remained largely uncharacterized, until recent investigations demonstrated the importance of small molecule-based signalling cascades for virtually every aspect of nematode biology. These studies have revealed that nematodes are amazingly skilled chemists: using simple building blocks from conserved primary metabolism and a strategy of modular assembly, C. elegans and other nematode species create complex molecular architectures to regulate their development and behaviour. These nematode-derived modular metabolites (NDMMs) are based on the dideoxysugars ascarylose or paratose, which serve as scaffolds for attachment of moieties from lipid, amino acid, carbohydrate, citrate, and nucleoside metabolism. Mutant screens and comparative metabolomics based on NMR spectroscopy and MS have so-far revealed several 100 different ascarylose (“ascarosides”) and a few paratose (“paratosides”) derivatives, many of which represent potent signalling molecules that can be active at femtomolar levels, regulating development, behaviour, body shape, and many other life history traits. NDMM biosynthesis appears to be carefully regulated as assembly of different modules proceeds with very high specificity. Preliminary biosynthetic studies have confirmed the primary metabolism origin of some NDMM building blocks, whereas the mechanisms that underlie their highly specific assembly are not understood. Considering their functions and biosynthetic origin, NDMMs represent a new class of natural products that cannot easily be classified as “primary” or “secondary”. We believe that the identification of new variants of primary metabolism-derived structures that serve important signalling functions in C. elegans and other nematodes provides a strong incentive for

  20. Remodeling Natural Products: Chemistry and Serine Hydrolase Activity of a Rocaglate-Derived β-Lactone

    PubMed Central

    2015-01-01

    Flavaglines are a class of natural products with potent insecticidal and anticancer activities. β-Lactones are a privileged structural motif found in both therapeutic agents and chemical probes. Herein, we report the synthesis, unexpected light-driven di-epimerization, and activity-based protein profiling of a novel rocaglate-derived β-lactone. In addition to in vitro inhibition of the serine hydrolases ABHD10 and ACOT1/2, the most potent β-lactone enantiomer was also found to inhibit these enzymes, as well as the serine peptidases CTSA and SCPEP1, in PC3 cells. PMID:24447064

  1. An Overview on Medicinal Chemistry of Synthetic and Natural Derivatives of Cannabidiol

    PubMed Central

    Morales, Paula; Reggio, Patricia H.; Jagerovic, Nadine

    2017-01-01

    Cannabidiol (CBD) has been traditionally used in Cannabis-based preparation, however historically, it has received far less interest as a single drug than the other components of Cannabis. Currently, CBD generates considerable interest due to its beneficial neuroprotective, antiepileptic, anxiolytic, antipsychotic, and anti-inflammatory properties. Therefore, the CBD scaffold becomes of increasing interest for medicinal chemists. This review provides an overview of the chemical structure of natural and synthetic CBD derivatives including the molecular targets associated with these compounds. A clear identification of their biological targets has been shown to be still very challenging. PMID:28701957

  2. Impact of human presence on secondary organic aerosols derived from ozone-initiated chemistry in a simulated office environment.

    PubMed

    Fadeyi, Moshood O; Weschler, Charles J; Tham, Kwok W; Wu, Wei Y; Sultan, Zuraimi M

    2013-04-16

    Several studies have documented reductions in indoor ozone levels that occur as a consequence of its reactions with the exposed skin, hair and clothing of human occupants. One would anticipate that consumption of ozone via such reactions would impact co-occurring products derived from ozone's reactions with various indoor pollutants. The present study examines this possibility for secondary organic aerosols (SOA) derived from ozone-initiated chemistry with limonene, a commonly occurring indoor terpene. The experiments were conducted at realistic ozone and limonene concentrations in a 240 m(3) chamber configured to simulate a typical open office environment. During an experiment the chamber was either unoccupied or occupied with 18-20 workers. Ozone and particle levels were continuously monitored using a UV photometric ozone analyzer and a fast mobility particle sizer (FMPS), respectively. Under otherwise identical conditions, when workers were present in the simulated office the ozone concentrations were approximately two-thirds and the SOA mass concentrations were approximately one-half of those measured when the office was unoccupied. This was observed whether new or used filters were present in the air handling system. These results illustrate the importance of accounting for occupancy when estimating human exposure to pollutants in various indoor settings.

  3. Design, synthesis, and anticancer activity of novel berberine derivatives prepared via CuAAC "click" chemistry as potential anticancer agents.

    PubMed

    Jin, Xin; Yan, Tian-Hua; Yan, Lan; Li, Qian; Wang, Rui-Lian; Hu, Zhen-Lin; Jiang, Yuan-Ying; Sun, Qing-Yan; Cao, Yong-Bing

    2014-01-01

    A series of novel derivatives of phenyl-substituted berberine triazolyls has been designed and synthesized via copper-catalyzed azide-alkyne cycloaddition click chemistry in an attempt to develop antitumor agents. All of the compounds were evaluated for anticancer activity against a panel of three human cancer cell lines, including MCF-7 (breast), SW-1990 (pancreatic), and SMMC-7721 (liver) and the noncancerous human umbilical vein endothelial cell (HUVEC) cell lines. The results indicated that most of the compounds displayed notable anticancer activities against the MCF-7 cells compared with berberine. Among these derivatives, compound 16 showed the most potent inhibitory activity against the SW-1990 and SMMC-7721 cell lines, with half-maximal inhibitory concentration (IC50) values of 8.54±1.97 μM and 11.87±1.83 μM, respectively. Compound 36 exhibited the most potent inhibitory activity against the MCF-7 cell line, with an IC50 value of 12.57±1.96 μM. Compound 16 and compound 36 exhibited low cytotoxicity in the HUVEC cell line, with IC50 values of 25.49±3.24 μM and 30.47±3.47 μM. Furthermore, compounds 14, 15, 16, 17, 18, 32, and 36 exhibited much better selectivity than berberine toward the normal cell line HUVEC.

  4. Synthesis and antioxidant property of novel 1,2,3-triazole-linked starch derivatives via 'click chemistry'.

    PubMed

    Tan, Wenqiang; Li, Qing; Li, Wancong; Dong, Fang; Guo, Zhanyong

    2016-01-01

    Based on the copper (I) catalyzed Huisgen azide-alkyne cycloaddition (click chemistry), the novel synthesis of a variety of 1,2,3-triazole-linked starch derivatives was developed, including 6-hydroxymethyltriazole-6-deoxy starch (HMTST), 6-hydroxyethyltriazole-6-deoxy starch (HETST), 6-hydroxypropyltriazole-6-deoxy starch (HPTST), and 6-hydroxybutyltriazole-6-deoxy starch (HBTST). Their antioxidant properties against hydroxyl-radical, DPPH-radical, and superoxide-radical were evaluated in vitro, respectively. The antioxidant activity of the obtained novel amphiprotic starch derivatives via 'click reaction' exhibited remarkable improvement over starch. And the scavenging effect indices of most of the products were higher than 60% at 1.6 mg/mL against hydroxyl-radical and DPPH-radical. Moreover, the scavenging effect of the products against superoxide-radical attained 90% above at 0.1mg/mL. Generally, the antioxidant activity decreased in the order: HBTST>HPTST>HETST>HMTST>starch. Furthermore, the order of their antioxidant activity was consistent with the electron-donating ability of different substituted groups of the 1,2,3-triazoles. The substituted groups with stronger electron supplying capacity provided more electrons to the various radicals, which relatively enhanced the capacity for scavenging free radicals.

  5. Sustainable hybrid photocatalysts: titania immobilized on carbon materials derived from renewable and biodegradable resources

    EPA Science Inventory

    This review comprises the preparation, properties and heterogeneous photocatalytic applications of TiO2 immobilized on carbon materials derived from earth-abundant, renewable and biodegradable agricultural residues and sea food waste resources. The overview provides key scientifi...

  6. Sustainable hybrid photocatalysts: titania immobilized on carbon materials derived from renewable and biodegradable resources

    EPA Science Inventory

    This review comprises the preparation, properties and heterogeneous photocatalytic applications of TiO2 immobilized on carbon materials derived from earth-abundant, renewable and biodegradable agricultural residues and sea food waste resources. The overview provides key scientifi...

  7. New pyridazine-fluorine derivatives: synthesis, chemistry and biological activity. Part II.

    PubMed

    Tucaliuc, Roxana-Angela; Cotea, Valeriu V; Niculaua, Marius; Tuchilus, Cristina; Mantu, Dorina; Mangalagiu, Ionel I

    2013-09-01

    A comprehensive study concerning synthesis, structure and biological activity of new pyridazine-fluorine (PYF) derivatives is presented. The first synthesis of PYF derivatives in phase-transfer catalysis (PTC) under microwave (MW) and conventional thermal heating (TH) is reported. Under MW irradiation the consumed energy decreases considerably, the amount of used solvent in liquid phase is at least five-fold less comparative with conventional TH, while PTC did not use solvents. Consequently these reactions could be considered environmentally friendly. Also, the reaction time decrease substantially and, in some cases, the yields are higher. A feasible explanation for MW efficiency is presented. Regiochemistry and chorochemistry involved in these reactions are also discussed; the reactions are regioselective and chorospecific or choroselective, respectively. Ten new pyridazine-fluorine cycloadducts are obtained. The in vitro antibacterial and antifungal activities of the PYF compounds were tested. Introduction of a trifluoromethyl moiety on the pyridazine skeleton is leading to an increasing of the antimicrobial activity. Structure-activity correlationships have been done.

  8. On-line UV spectrophotometric analysis for organic chemistry of novel inorganic polymer derived microreactor.

    PubMed

    Cheon, Jin-Ho; Yoon, Tae-Ho; Hong, Lan-Young; Park, Sang-Hee; Kim, Dong-Pyo

    2009-12-01

    The use of microfluidic or lab-on-a-chip system has shown great promise for many applications. We have previously reported fabrication and application of preceramic polymer derived chemically and mechanically stable microfluidic devices in organic synthesis. Even though organic reactions are successfully performed, it is hard to analyze product to evaluate yields without any time delay except for integration of detecting module in the devices. Moreover small sample volume makes it even difficult to analyze sample by conventional analytical tools. Removal of catalyst and by product before analysis is another hurdle in evaluating performance of microrector. In this paper we describe preliminary results for simple on-line (real-time) quantitative analysis of microchemical reaction in preceramic polymer derived microreactor without reconstruction of microreactor or expensive components. A commercial UVNIS spectrophotometer is used to monitor well established Knoevenagel reaction. To evaluate the performance of presented on-line UV/IS monitoring system, UV/IS data are compared with off-line gas chromatography based analysis system.

  9. The separate and collective effects of personalization, personification, and gender on learning with multimedia chemistry instructional materials

    NASA Astrophysics Data System (ADS)

    Halkyard, Shannon

    Chemistry is a difficult subject to learn and teach for students in general. Additionally, female students are under-represented in chemistry and the physical sciences. Within chemistry, atomic and electronic structure is a key concept and several recommendations in the literature describe how this topic can be taught better. These recommendations can be employed in multimedia instructional materials designed following principles understood through the Cognitive Theory of Multimedia Learning. Additionally, these materials can expand the known use of principles like personalization (addressing the learner as "you") and test prospective design principles like personification (referring to abstract objects like atoms as "she" or "he"). The purpose of this study was to use the recommendations on teaching atomic and electronic structure along with known multimedia design principles to create multimedia chemistry learning materials that can be used to test the use of personalization and personification both separately and together. The study also investigated how learning with these materials might be different for male and female students. A sample of 329 students from private northern California high schools were given an atomic structure pre-test, watched a multimedia chemistry instructional video, and took a post-test on atomic structure. Students were randomly assigned to watch one of six versions of the instructional video. Students in the six groups were compared using ANOVA procedures and no significant differences were found. Males were compared to females for the six different treatment conditions and the most significant difference was for the treatment that combined personalization (you) and female personification (she), with a medium effect size (Cohen's d=0.65). Males and females were then compared separately across the six groups using ANOVA procedures and t-tests. A significant difference was found for female students using the treatment that combined

  10. Polymer Chemistry

    NASA Technical Reports Server (NTRS)

    Williams, Martha; Roberson, Luke; Caraccio, Anne

    2010-01-01

    This viewgraph presentation describes new technologies in polymer and material chemistry that benefits NASA programs and missions. The topics include: 1) What are Polymers?; 2) History of Polymer Chemistry; 3) Composites/Materials Development at KSC; 4) Why Wiring; 5) Next Generation Wiring Materials; 6) Wire System Materials and Integration; 7) Self-Healing Wire Repair; 8) Smart Wiring Summary; 9) Fire and Polymers; 10) Aerogel Technology; 11) Aerogel Composites; 12) Aerogels for Oil Remediation; 13) KSC's Solution; 14) Chemochromic Hydrogen Sensors; 15) STS-130 and 131 Operations; 16) HyperPigment; 17) Antimicrobial Materials; 18) Conductive Inks Formulations for Multiple Applications; and 19) Testing and Processing Equipment.

  11. Sustainable Materials Management (SMM) Web Academy Webinar: Compost from Food Waste: Understanding Soil Chemistry and Soil Biology on a College/University Campus

    EPA Pesticide Factsheets

    This page contains information about the Sustainable Materials Management (SMM) Web Academy Webinar Series titled Compost from Food Waste:Understanding Soil Chemistry and Soil Biology on a College/University Campus

  12. Biodesulfurization of water-soluble coal-derived material by Rhodococcus rhodochrous IGTS8

    SciTech Connect

    Kilbane, J.J. II; Jackowski, K.

    1991-12-31

    Rhodococcus rhodochrous IGTS8 was previously isolated because of its ability to use coal as its sole source of sulfur for growth. Subsequent growth studies have revealed that IGTS8 is capable of using a variety of organosulfur compounds as sources of sulfur but not carbon. In this paper, the ability of IGTS8 to selectively remove organic sulfur from water-soluble coal-derived material is investigated. The microbial removal of organic sulfur from coal requires microorganisms capable of cleaving carbonsulfur bonds and the accessibility of these bonds to microorganisms. The use of water-soluble coal-derived material effectively overcomes the problem of accessibility and allows the ability of microorganisms to cleave carbonsulfur bonds present in coal-derived material to be assessed directly. Three coals, two coal solubilization procedures, and two methods of biodesulfurization were examined. The results of these experiments reveal that the microbial removal of significant amounts of organic sulfur from watersoluble coal-derived material with treatment times as brief as 24 hours is possible. Moreover, the carbon content and calorific value of biotreated products are largely unaffected. Biotreatment does, however, result in increases in the hydrogen and nitrogen content and a decreased oxygen content of the coal-derived material. The aqueous supernatant obtained from biodesulfurization experiments does not contain sulfate, sulfite, or other forms of soluble sulfur at increased concentrations in comparison with control samples. Sulfur removed from water-soluble coal-derived material appears to be incorporated into biomass.

  13. Insights into diastereoisomeric characterization of tetrahydropyridazine amino acid derivatives: crystal structures and gas phase ion chemistry.

    PubMed

    Giorgi, Gianluca; Favi, Gianfranco; Attanasi, Orazio A

    2013-08-14

    Structural, conformational properties, and gas phase reactivity of two representative diastereoisomeric members of a series of α,α-tetrahydropyridazine amino acid derivatives have been investigated by using X-ray crystallography, tandem mass spectrometry and theoretical calculations. Both diastereoisomers show an unusual screw-boat conformation of the tetrahydropyridazine ring. While protonated molecules mainly decompose in the gas phase by loss of acetamide, the main reactivity of the [M + Na](+) species consists of loss of PhNCO followed by acetamide and it is strictly dependent upon the stereochemistry of the parent compound. The most stable energy minimized structures obtained by theoretical calculations are in full agreement with the experimental data and allowed us to rationalize the gas phase reaction pathways.

  14. Exploring global history through the lens of history of Chemistry: Materials, identities and governance.

    PubMed

    Roberts, Lissa

    2016-12-01

    As global history continues to take shape as an important field of research, its interactive relationships with the history of science, technology, and medicine are recognized and being investigated as significant areas of concern. Strangely, despite the fact that it is key to understanding so many of the subjects that are central to global history and would itself benefit from a broader geographical perspective, the history of chemistry has largely been left out of this process - particularly for the modern historical period. This article argues for the value of integrating the history of chemistry with global history, not only for understanding the past, but also for thinking about our shared present and future. Toward this end, it (1) explores the various ways in which 'chemistry' has and can be defined, with special attention to discussions of 'indigenous knowledge systems'; (2) examines the benefits of organizing historical inquiry around the evolving sociomaterial identities of substances; (3) considers ways in which the concepts of 'chemical governance' and 'chemical expertise' can be expanded to match the complexities of global history, especially in relation to environmental issues, climate change, and pollution; and (4) seeks to sketch the various geographies entailed in bringing the history of chemistry together with global histories.

  15. Sawdust Derivative for Environmental Application: Chemistry, Functionalization and Removal of textile dye from aqueous solution.

    PubMed

    Pinto, Thais F; Bezerra, Cícero W B; Silva, Domingos S A; Silva, Edson C DA; Vieira, Adriana P; Airoldi, Claudio; Melo, Júlio C P DE; Silva, Hildo A S; Santana, Sirlane A A

    2016-09-01

    The adsorption of Violet Remazol 5R (VR 5) on wood sawdust modified with succinic anhydride (SSA) as a function of contact time, pH, and initial dye concentrations was investigated using a batch technique under ambient conditions. The SSA obtained was confirmed by IR spectroscopy, thermogravimetry and 13C NMR, and degrees of substitution (DS) were calculated. A study on the effect of the pH on the adsorption of VR 5 showed that the optimum pH was 2.0. The interactions were assayed with respect to the pseudo-first-order and pseudo-second-order kinetic models, and were found to follow closely the pseudo-second-order. The isotherm was adjusted to the Langmuir, the Freundlich and the Temkin sorption models. SSA is a promising material for the removal of dye textile from aqueous solutions, and under conditions studied the removal percentage achieved was 51.7%.

  16. Many Body Methods from Chemistry to Physics: Novel Computational Techniques for Materials-Specific Modelling: A Computational Materials Science and Chemistry Network

    SciTech Connect

    Millis, Andrew

    2016-11-17

    Understanding the behavior of interacting electrons in molecules and solids so that one can predict new superconductors, catalysts, light harvesters, energy and battery materials and optimize existing ones is the ``quantum many-body problem’’. This is one of the scientific grand challenges of the 21st century. A complete solution to the problem has been proven to be exponentially hard, meaning that straightforward numerical approaches fail. New insights and new methods are needed to provide accurate yet feasible approximate solutions. This CMSCN project brought together chemists and physicists to combine insights from the two disciplines to develop innovative new approaches. Outcomes included the Density Matrix Embedding method, a new, computationally inexpensive and extremely accurate approach that may enable first principles treatment of superconducting and magnetic properties of strongly correlated materials, new techniques for existing methods including an Adaptively Truncated Hilbert Space approach that will vastly expand the capabilities of the dynamical mean field method, a self-energy embedding theory and a new memory-function based approach to the calculations of the behavior of driven systems. The methods developed under this project are now being applied to improve our understanding of superconductivity, to calculate novel topological properties of materials and to characterize and improve the properties of nanoscale devices.

  17. Iron Oxide Surface Chemistry: Effect of Chemical Structure on Binding in Benzoic Acid and Catechol Derivatives.

    PubMed

    Korpany, Katalin V; Majewski, Dorothy D; Chiu, Cindy T; Cross, Shoronia N; Blum, Amy Szuchmacher

    2017-03-28

    The excellent performance of functionalized iron oxide nanoparticles (IONPs) in nanomaterial and biomedical applications often relies on achieving the attachment of ligands to the iron oxide surface both in sufficient number and with proper orientation. Toward this end, we determine relationships between the ligand chemical structure and surface binding on magnetic IONPs for a series of related benzoic acid and catechol derivatives. Ligand exchange was used to introduce the model ligands, and the resultant nanoparticles were characterized using Fourier transform infrared-attenuated internal reflectance spectroscopy, transmission electron microscopy, and nanoparticle solubility behavior. An in-depth analysis of ligand electronic effects and reaction conditions reveals that the nature of ligand binding does not solely depend on the presence of functional groups known to bind to IONPs. The structure of the resultant ligand-surface complex was primarily influenced by the relative positioning of hydroxyl and carboxylic acid groups within the ligand and whether or not HCl(aq) was added to the ligand-exchange reaction. Overall, this study will help guide future ligand-design and ligand-exchange strategies toward realizing truly custom-built IONPs.

  18. Chemistry and structure of coal derived asphaltenes and preasphaltenes. Quarterly progress report, April-June 1980

    SciTech Connect

    Yen, T. F.

    1980-01-01

    It is the objective of this project to isolate the asphaltene and preasphaltene fractions from coal liquids from a number of liquefaction processes. These processes consist of in general: catalytic hydrogenation, staged pyrolysis and solvent refining. These asphaltene fractions may be further separated by both gradient elution through column chromatography, and molecular size distribution through gel permeation chromatography. Those coal-derived asphaltene and preasphaltene fractions will be investigated by various chemical and physical methods for characterization of their structures. After the parameters are obtained, these parameters will be correlated with the refining and conversion variables which control a given type of liquefaction process. The effects of asphaltene in catalysis, ash or metal removal, desulfurization and denitrification will also be correlated. It is anticipated that understanding the role of asphaltenes in liquefaction processes will enable engineers to both improve existing processes, and to make recommendations for operational changes in planned liquefaction units in the United States. The objective of Phase 1 was to complete the isolation and separation of coal liquid fractions and to initiate their characterization. The objective of Phase 2 is to continue the characterization of coal asphaltenes and other coal liquid fractions by use of physical and instrumental methods. The structural parameters obtained will be used to postulate hypothetical average structures for coal liquid fractions. The objective of Phase 3 is to concentrate on the characterization of the preasphaltene (benzene insoluble fraction) of coal liquid fraction by the available physical and chemical methods to obtain a number of structural parameters.

  19. Carbon-Based Functional Materials Derived from Waste for Water Remediation and Energy Storage.

    PubMed

    Ma, Qinglang; Yu, Yifu; Sindoro, Melinda; Fane, Anthony G; Wang, Rong; Zhang, Hua

    2017-04-01

    Carbon-based functional materials hold the key for solving global challenges in the areas of water scarcity and the energy crisis. Although carbon nanotubes (CNTs) and graphene have shown promising results in various fields of application, their high preparation cost and low production yield still dramatically hinder their wide practical applications. Therefore, there is an urgent call for preparing carbon-based functional materials from low-cost, abundant, and sustainable sources. Recent innovative strategies have been developed to convert various waste materials into valuable carbon-based functional materials. These waste-derived carbon-based functional materials have shown great potential in many applications, especially as sorbents for water remediation and electrodes for energy storage. Here, the research progress in the preparation of waste-derived carbon-based functional materials is summarized, along with their applications in water remediation and energy storage; challenges and future research directions in this emerging research field are also discussed.

  20. Recent developments regarding the use of thieno[2,3-d]pyrimidin-4-one derivatives in medicinal chemistry, with a focus on their synthesis and anticancer properties.

    PubMed

    Bozorov, Khurshed; Zhao, Jiang-Yu; Elmuradov, Burkhon; Pataer, Apar; Aisa, Haji A

    2015-09-18

    It is generally understood that the antitumor properties of synthetic heterocyclic compounds are among the most powerful properties that can be made use in medicinal chemistry. More specifically, their substantial cytotoxic effects against different types of human tumor cells, in addition to their roles as enzymes or receptors for various kinase inhibitors, make them critically important. In recent years, thieno[2,3-d]pyrimidin-4-one derivatives (TPs), which are analogs of quinazoline alkaloids, have frequently attracted the interest of medicinal chemistry researchers due to their promising anticancer properties. The present study is a review of the latest advances (i.e., since 2006) in TP derivative-related research, with a focus on how such derivatives are synthesized and on their anticancer activities.

  1. Tracking of Drug Release and Material Fate for Naturally Derived Omega-3 Fatty Acid Biomaterials.

    PubMed

    Faucher, Keith M; Artzi, Natalie; Beck, Moshe; Beckerman, Rita; Moodie, Geoff; Albergo, Theresa; Conroy, Suzanne; Dale, Alicia; Corbeil, Scott; Martakos, Paul; Edelman, Elazer R

    2016-03-01

    In vitro and in vivo studies were conducted on omega-3 fatty acid-derived biomaterials to determine their utility as an implantable material for adhesion prevention following soft tissue hernia repair and as a means to allow for the local delivery of antimicrobial or antibiofilm agents. Naturally derived biomaterials offer several advantages over synthetic materials in the field of medical device development. These advantages include enhanced biocompatibility, elimination of risks posed by the presence of toxic catalysts and chemical crosslinking agents, and derivation from renewable resources. Omega-3 fatty acids are readily available from fish and plant sources and can be used to create implantable biomaterials either as a stand-alone device or as a device coating that can be utilized in local drug delivery applications. In-depth characterization of material erosion degradation over time using non-destructive imaging and chemical characterization techniques provided mechanistic insight into material structure: function relationship. This in turn guided rational tailoring of the material based on varying fatty acid composition to control material residence time and hence drug release. These studies demonstrate the utility of omega-3 fatty acid derived biomaterials as an absorbable material for soft tissue hernia repair and drug delivery applications.

  2. Designing green derivatives of β-blocker Metoprolol: a tiered approach for green and sustainable pharmacy and chemistry.

    PubMed

    Rastogi, Tushar; Leder, Christoph; Kümmerer, Klaus

    2014-09-01

    The presences of micro-pollutants (active pharmaceutical ingredients, APIs) are increasingly seen as a challenge of the sustainable management of water resources worldwide due to ineffective effluent treatment and other measures for their input prevention. Therefore, novel approaches are needed like designing greener pharmaceuticals, i.e. better biodegradability in the environment. This study addresses a tiered approach of implementing green and sustainable chemistry principles for theoretically designing better biodegradable and pharmacologically improved pharmaceuticals. Photodegradation process coupled with LC-MS(n) analysis and in silico tools such as quantitative structure-activity relationships (QSAR) analysis and molecular docking proved to be a very significant approach for the preliminary stages of designing chemical structures that would fit into the "benign by design" concept in the direction of green and sustainable pharmacy. Metoprolol (MTL) was used as an example, which itself is not readily biodegradable under conditions found in sewage treatment and the aquatic environment. The study provides the theoretical design of new derivatives of MTL which might have the same or improved pharmacological activity and are more degradable in the environment than MTL. However, the in silico toxicity prediction by QSAR of those photo-TPs indicated few of them might be possibly mutagenic and require further testing. This novel approach of theoretically designing 'green' pharmaceuticals can be considered as a step forward towards the green and sustainable pharmacy field. However, more knowledge and further experience have to be collected on the full scope, opportunities and limitations of this approach.

  3. Solution and Solid State Chemistry of Dimolybdenum Fluoroacetates with Ethylenediamine Derivatives

    NASA Astrophysics Data System (ADS)

    Snowden, Kevin Joseph

    CHF _2{CO}_2 groups. Tmed produces species containing no bridging CHF_2 {CO}_2 although starting material remains in solution.

  4. Identification of blue staining vaccine-derived material in inflammatory lesions using cultured canine macrophages.

    PubMed

    Scruggs, Jennifer L; LeBlanc, Casey J

    2015-03-01

    Vaccine reactions are described in cytology textbooks as having eosinophilic to magenta colored globules within and admixed with inflammatory cells. Recently, we have seen increased numbers of inflammatory lesions containing blue to blue-gray globular material, with historical information suggesting an association with rabies vaccination. The purpose of the study was to confirm the blue-gray and the eosinophilic material observed microscopically in some inflammatory lesions as being vaccine-derived. Three different vaccines were cytocentrifuged and Wright stained. Vaccine aliquots were also added to the culture media of canine-derived macrophages for 24 hours and the cells subsequently harvested, cytocentrifuged, and Wright stained. The globular material present in both preparations was compared to that observed in vaccine-induced inflammatory lesions. Morin staining was used to identify metal within vaccine material in both in vitro- and in vivo-derived cytology samples. Vaccine-derived material has a characteristic color and appearance. Appearance of the material was consistent in cytologic samples, in cells incubated with the vaccine, and in cytocentrifuged preparations of the vaccine vial contents. The blue-gray globules stained positively for Morin stain, while the eosinophilic material did not stain. Vaccine-induced inflammatory lesions may contain blue to blue-gray or magenta stained globular material. Blue-gray material was associated with administration of rabies vaccine Imrab 3 TF and the observed material may be metal-containing adjuvant. Magenta material was associated with other vaccines and negative for Morin stain, suggesting a metal-free adjuvant. © 2014 American Society for Veterinary Clinical Pathology.

  5. Physics and Chemistry of Advanced Nanoscale Materials: Experiment, Simulation, and Theory

    NASA Astrophysics Data System (ADS)

    Kiang, Ching-Hwa

    1995-01-01

    This thesis discusses simulation and theory of lattice dynamics as well as experiments on novel forms of carbon. A new crystalline AgBr interaction potential was constructed by fitting literature experimental data. The shell model was successfully used to account for the polarizabilities of the ions. This approach overcame difficulties previous investigators faced in determining the AgBr potential. The very useful shell model was generalized to allow, for the first time, its use in dynamical simulations. The rapid shell dynamics, simulating the electron polarization, were integrated out in a generalized Born-Oppenheimer-like approach. The effective Hamiltonians were derived for both quantum and classical descriptions of the shells. The first crystallization and characterization of a metallofullerene were performed. Endohedral metallofullerenes were synthesized and characterized. Metals such as Sc, Y, and Er that formed stable compounds in fullerene cages were synthesized and products purified. The crystal structure of rm Sc_2C_{84} was determined by transmission electron microscopy study. Experimental studies on fullerenes and related materials lead to the first example of a catalytically -grown, fullerene-like material. We discovered that single -layer carbon nanotubes can be produced by vaporizing cobalt and carbon with an electric arc in a helium atmosphere. Catalyst promoters such as sulfur, bismuth, and lead were found not only to enhance the yield of single-layer nanotubes but also to produce tubes in a diameter range not accessible with cobalt alone. Sulfur, bismuth, and tungsten were found to catalyze the formation of cobalt crystals encapsulated in graphitic polyhedra. Various carbon structures were also produced concurrently, e.g. multilayer nanotubes, strings of carbon nanocompartments, carbon nanofibers, and metal-filled nanomaterials. Nanotubes were observed to undergo real-time structural changes under electron beam heating. A growth model of single

  6. Molecular environmental science using synchrotron radiation:Chemistry and physics of waste form materials

    SciTech Connect

    Lindle, Dennis W.; Shuh, David K.

    2005-02-28

    Production of defense-related nuclear materials has generated large volumes of complex chemical wastes containing a mixture of radionuclides. The disposition of these wastes requires conversion of the liquid and solid-phase components into durable, solid forms suitable for long-term immobilization [1]. Specially formulated glass compositions, many of which have been derived from glass developed for commercial purposes, and ceramics such as pyrochlores and apatites, will be the main recipients for these wastes. The performance characteristics of waste-form glasses and ceramics are largely determined by the loading capacity for the waste constituents (radioactive and non-radioactive) and the resultant chemical and radiation resistance of the waste-form package to leaching (durability). There are unique opportunities for the use of near-edge soft-x-ray absorption fine structure (NEXAFS) spectroscopy to investigate speciation of low-Z elements forming the backbone of waste-form glasses and ceramics. Although nuclear magnetic resonance (NMR) is the primary technique employed to obtain speciation information from low-Z elements in waste forms, NMR is incompatible with the metallic impurities contained in real waste and is thus limited to studies of idealized model systems. In contrast, NEXAFS can yield element-specific speciation information from glass constituents without sensitivity to paramagnetic species. Development and use of NEXAFS for eventual studies of real waste glasses has significant implications, especially for the low-Z elements comprising glass matrices [5-7]. The NEXAFS measurements were performed at Beamline 6.3.1, an entrance-slitless bend-magnet beamline operating from 200 eV to 2000 eV with a Hettrick-Underwood varied-line-space (VLS) grating monochromator, of the Advanced Light Source (ALS) at LBNL. Complete characterization and optimization of this beamline was conducted to enable high-performance measurements.

  7. Paramagnetic 3d coordination complexes involving redox-active tetrathiafulvalene derivatives: an efficient approach to elaborate multi-properties materials.

    PubMed

    Pointillart, Fabrice; Golhen, Stéphane; Cador, Olivier; Ouahab, Lahcène

    2013-02-14

    The elaboration of multifunctional materials is a great challenge for the physical chemistry community and the studies of molecular materials exhibiting coexistence or synergy between two or more properties are very active. In particular, molecular compounds displaying electrical conductivity and magnetic interactions are currently the subject of intensive studies. Two approaches are now well-known and are explored. On the one hand, the interactions between mobile electrons of the organic network (π electrons) and localized electrons of paramagnetic transition metal (d electrons) take place through space. On the other hand, these interactions take place through covalent chemical bonds. In the latter, the probability to have significant interaction between π and d electrons is enhanced compared to the first approach. In this perspective article, we will give an overview of the known coordination complexes involving tetrathiafulvalene derivatives as ligands for paramagnetic 3d ions and we will describe their physical properties. If necessary, the coexistence or synergy between electrical conductivity, magnetism and other properties will be highlighted.

  8. Mineral chemistry and geochemistry of ophiolitic ultramafics from central Eastern Desert, Egypt: A case for contaminated mantle-derived magma

    NASA Astrophysics Data System (ADS)

    Abdel-Karim, Abdel-Aal M.; Ali, Shehata; El-Safei, Shymaa A.

    2017-04-01

    The ophiolitic ultramafics are widely distributed in the Eastern Desert of Egypt. The present study is focused on two different localities of ophiolitic ultramafics in the central Eastern Desert (CED); Um Halham and Fawakhir. These ultramafic sections consist of serpentinites, serpentinized peridotites together with talc- and quartz-carbonates. Chromite is the most common original magmatic phase recorded in these rocks then olivine and pyroxene. The chemistry of the Al-chromite indicates a temperature of 500-550 oC consistent with lower amphibolite facies metamorphism. The high Cr# (> 60) of Al-chromites in the studied ultramafics resembles supra-subduction zone (SSZ) peridotites. Moreover, their higher Cr# suggests that they originated from the deeper portion of the mantle section with boninitic affinity. These mantle rocks equilibrated with boninitic melt have been generated by high melting degrees. The estimated melting degrees ( 19-24 %) of these mantle rocks lie within the range of SSZ peridotites. The Serpentinized peridotite and serpentinites have low Al2O3/SiO2 ratios (mostly < 0.03) similar to fore-arc mantle wedge serpentinites and further indicate that their mantle protolith had experienced partial melting before serpentinization process. The LREE-enriched patterns of the ophiolitic ultramafics arose from crustal contamination of their mantle source but not from melt/rock reaction. A higher mantle contamination by crustal materials and/or subduction-related slab fluids of the CED ophiolites relative to that of the SED ophiolites is also proved.

  9. Radiolytic Damage to Genetic Material.

    ERIC Educational Resources Information Center

    Ward, John F.

    1981-01-01

    Describes some basic findings in the radiation chemistry of genetic material derived from studies of model systems. Uses these findings to extrapolate the consequences of radiation damage to DNA within cells. (CS)

  10. Radiolytic Damage to Genetic Material.

    ERIC Educational Resources Information Center

    Ward, John F.

    1981-01-01

    Describes some basic findings in the radiation chemistry of genetic material derived from studies of model systems. Uses these findings to extrapolate the consequences of radiation damage to DNA within cells. (CS)

  11. Influence of surface chemistry of carbon materials on their interactions with inorganic nitrogen contaminants in soil and water.

    PubMed

    Sumaraj; Padhye, Lokesh P

    2017-10-01

    Inorganic nitrogen contaminants (INC) (NH4(+), NO3(-), NO2(-), NH3, NO, NO2, and N2O) pose a growing risk to the environment, and their remediation methods are highly sought after. Application of carbon materials (CM), such as biochar and activated carbon, to remediate INC from agricultural fields and wastewater treatment plants has gained a significant interest since past few years. Understanding the role of surface chemistry of CM in adsorption of various INC is highly critical to increase adsorption efficiency as well as to assess the long term impact of using these highly recalcitrant CM for remediation of INC. Critical reviews of adsorption studies related to INC have revealed that carbon surface chemistry (surface functional groups, pH, Eh, elemental composition, and mineral content) has significant influence on adsorption of INC. Compared to basic functional groups, oxygen containing surface functional groups have been found to be more influential for adsorption of INC. However, basic sites on carbon materials still play an important role in chemisorption of anionic INC. Apart from surface functional groups, pH, Eh and pHzpc of CM and elemental and mineral composition of its surface are important properties capable of altering INC interactions with CM. This review summarizes our current understanding of INC interactions with CM's surface through the known chemisorption mechanisms: electrostatic interaction, hydrogen bonding, electron donor-acceptor mechanism, hydrophobic and hydrophilic interaction, chemisorption aided by minerals, and interactions influenced by pH and elemental composition. Change in surface chemistry of CM in soil during aging is also discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Sewage sludge-derived materials as efficient adsorbents for removal of hydrogen sulfide.

    PubMed

    Bagreev, A; Bashkova, S; Locke, D C; Bandosz, T J

    2001-04-01

    Sewage sludge-derived materials were used as adsorbents of hydrogen sulfide from moist air. The adsorbent obtained by carbonization at 950 degrees C has a capacity twice of that of coconut-shell-based activated carbon. The capacity of the sludge-derived materials increases with increasing carbonization temperature. It is likelythatduring carbonization at 950 degrees C a mineral-like phase is formed that consists of such catalytically active metals as iron, zinc, and copper. The results obtained demonstrate that the presence of iron oxide significantly increases the capacity of commercial carbon and activated alumina. The sludge-derived adsorbents are efficient for hydrogen sulfide removal until the pore entrances are blocked with sulfur as the product of oxidation reaction. For materials in which the catalytic effect is predominant, hydrogen sulfide is adsorbed until all pores are filled with sulfur. There is also indication that chemisorption plays a significant role in the removal of hydrogen sulfide from moist air.

  13. Experimental studies of lithium-based surface chemistry for fusion plasma-facing materials applications

    NASA Astrophysics Data System (ADS)

    Allain, J. P.; Rokusek, D. L.; Harilal, S. S.; Nieto-Perez, M.; Skinner, C. H.; Kugel, H. W.; Heim, B.; Kaita, R.; Majeski, R.

    2009-06-01

    Lithium has enhanced the operational performance of fusion devices such as: TFTR, CDX-U, FTU, T-11 M, and NSTX. Lithium in the solid and liquid state has been studied extensively in laboratory experiments including its erosion and hydrogen-retaining properties. Reductions in physical sputtering up to 40-60% have been measured for deuterated solid and liquid lithium surfaces. Computational modeling indicates that up to a 1:1 deuterium volumetric retention in lithium is possible. This paper presents the results of systematic in situ laboratory experimental studies on the surface chemistry evolution of ATJ graphite under lithium deposition. Results are compared to post-mortem analysis of similar lithium surface coatings on graphite exposed to deuterium discharge plasmas in NSTX. Lithium coatings on plasma-facing components in NSTX have shown substantial reduction of hydrogenic recycling. Questions remain on the role lithium surface chemistry on a graphite substrate has on particle sputtering (physical and chemical) as well as hydrogen isotope recycling. This is particularly due to the lack of in situ measurements of plasma-surface interactions in tokamaks such as NSTX. Results suggest that the lithium bonding state on ATJ graphite is lithium peroxide and with sufficient exposure to ambient air conditions, lithium carbonate is generated. Correlation between both results is used to assess the role of lithium chemistry on the state of lithium bonding and implications on hydrogen pumping and lithium sputtering. In addition, reduction of factors between 10 and 30 reduction in physical sputtering from lithiated graphite compared to pure lithium or carbon is also measured.

  14. Characterization of the Structure and Chemistry of Defects in Materials: Proceedings, volume 138

    NASA Astrophysics Data System (ADS)

    Larson, Bennett C.; Ruehle, Manfred; Seidman, David N.

    Research programs, presented at the materials research symposium, on defects in materials are presented. Major areas include: point defects, defect aggregates, and ordering; defects in non-metals and semiconductors; atomic resolution imaging of defects; and gain boundaries, interfaces, and layered materials. Individual projects are processed separately for the data bases.

  15. Optical Fiber Chemical Sensor with Sol-Gel Derived Refractive Material as Transducer for High Temperature Gas Sensing in Clean Coal Technology

    SciTech Connect

    Shiquan Tao

    2006-12-31

    The chemistry of sol-gel derived silica and refractive metal oxide has been systematically studied. Sol-gel processes have been developed for preparing porous silica and semiconductor metal oxide materials. Micelle/reversed micelle techniques have been developed for preparing nanometer sized semiconductor metal oxides and noble metal particles. Techniques for doping metal ions, metal oxides and nanosized metal particles into porous sol-gel material have also been developed. Optical properties of sol-gel derived materials in ambient and high temperature gases have been studied by using fiber optic spectroscopic techniques, such as fiber optic ultraviolet/visible absorption spectrometry, fiber optic near infrared absorption spectrometry and fiber optic fluorescence spectrometry. Fiber optic spectrometric techniques have been developed for investigating the optical properties of these sol-gel derived materials prepared as porous optical fibers or as coatings on the surface of silica optical fibers. Optical and electron microscopic techniques have been used to observe the microstructure, such as pore size, pore shape, sensing agent distribution, of sol-gel derived material, as well as the size and morphology of nanometer metal particle doped in sol-gel derived porous silica, the nature of coating of sol-gel derived materials on silica optical fiber surface. In addition, the chemical reactions of metal ion, nanostructured semiconductor metal oxides and nanometer sized metal particles with gas components at room temperature and high temperatures have also been investigated with fiber optic spectrometric methods. Three classes of fiber optic sensors have been developed based on the thorough investigation of sol-gel chemistry and sol-gel derived materials. The first group of fiber optic sensors uses porous silica optical fibers doped with metal ions or metal oxide as transducers for sensing trace NH{sub 3} and H{sub 2}S in high temperature gas samples. The second group of

  16. Osteogenic Embryoid Body-Derived Material Induces Bone Formation In Vivo

    PubMed Central

    Sutha, Ken; Schwartz, Zvi; Wang, Yun; Hyzy, Sharon; Boyan, Barbara D.; McDevitt, Todd C.

    2015-01-01

    The progressive loss of endogenous regenerative capacity that accompanies mammalian aging has been attributed at least in part to alterations in the extracellular matrix (ECM) composition of adult tissues. Thus, creation of a more regenerative microenvironment, analogous to embryonic morphogenesis, may be achieved via pluripotent embryonic stem cell (ESC) differentiation and derivation of devitalized materials as an alternative to decellularized adult tissues, such as demineralized bone matrix (DBM). Transplantation of devitalized ESC materials represents a novel approach to promote functional tissue regeneration and reduce the inherent batch-to-batch variability of allograft-derived materials. In this study, the osteoinductivity of embryoid body-derived material (EBM) was compared to DBM in a standard in vivo ectopic osteoinduction assay in nude mice. EBM derived from EBs differentiated for 10 days with osteogenic media (+β-glycerophosphate) exhibited similar osteoinductivity to active DBM (osteoinduction score = 2.50 ± 0.27 vs. 2.75 ± 0.16) based on histological scoring, and exceeded inactive DBM (1.13 ± 0.13, p < 0.005). Moreover, EBM stimulated formation of new bone, ossicles, and marrow spaces, similar to active DBM. The potent osteoinductivity of EBM demonstrates that morphogenic factors expressed by ESCs undergoing osteogenic differentiation yield a novel devitalized material capable of stimulating de novo bone formation in vivo. PMID:25961152

  17. New dimensions in chemistry of materials with lanthanide-chalcogen bonds: Highly emissive molecules, clusters and composites

    NASA Astrophysics Data System (ADS)

    Banerjee, Santanu

    This thesis presents the synthesis and characterization of materials having bonds between hard, electropositive lanthanide metal cations and soft, covalent chalcogen based ligands and a study of their electronic properties. Molecular Ln chalcogenido chalcogenolate clusters LnxEy(ER) z(Ln=La-Lu; E=S,Se,Te; R=C6H5, C6F 5), oxo-ligand containing clusters [LnxEyO z(ER)n,LnxEyOz] and heterovalent clusters [Ln(II)/Ln(III)x (ER)y, Ln(II)/Ln(III) xEy(ER)z, Ln(II)/Ln'(III)x(ER) z Ln(II)/Ln'(III)xEy(ER)z] have been isolated and characterized. These compounds are useful in terms of interpreting the nature of the Ln-E bond and for correlating the physical properties of molecular lanthanide chalcogenolates [Ln(EPh)x] with those of LnxEy solid state materials. Also thermal decomposition of these clusters was investigated to establish the utility of the molecular materials as precursors to solid state materials. In addition to synthesis and structural chemistry, the photoluminescence properties of these compounds were studied in detail. The results of optical studies of different lanthanide compounds with chalcogenido, fluorinated thiolate and mu-Oxo ligands are reported here. Electronic characterization of these materials involves UV-Visible absorption spectroscopy, emission spectroscopy using LASER diode sources, optical gain and fluorescence decay time measurements.

  18. Removal of cadmium ions from wastewater using innovative electronic waste-derived material.

    PubMed

    Xu, Meng; Hadi, Pejman; Chen, Guohua; McKay, Gordon

    2014-05-30

    Cadmium is a highly toxic heavy metal even at a trace level. In this study, a novel material derived from waste PCBs has been applied as an adsorbent to remove cadmium ions from aqueous solutions. The effects of various factors including contact time, initial cadmium ion concentration, pH and adsorbent dosage have been evaluated. The maximum uptake capacity of the newly derived material for cadmium ions has reached 2.1mmol/g at an initial pH 4. This value shows that this material can effectively remove cadmium ions from effluent. The equilibrium isotherm has been analyzed using several isotherm equations and is best described by the Redlich-Peterson model. Furthermore, different commercial adsorbent resins have been studied for comparison purposes. The results further confirm that this activated material is highly competitive with its commercial counterparts. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. Supramolecular Chemistry in Microflow Fields: Toward a New Material World of Precise Kinetic Control.

    PubMed

    Numata, Munenori

    2015-12-01

    Constructing new and versatile self-assembling systems in supramolecular chemistry is much like the development of new reactions or new catalysts in synthetic organic chemistry. As one such new technology, conventional supramolecular assembly systems have been combined with microflow techniques to control intermolecular or interpolymer interactions through precise regulation of a flowing self-assembly field. The potential of the microflow system has been explored by using various simple model compounds. Uniform solvent diffusion in the microflow leads to rapid activation of molecules in a nonequilibrium state and, thereby, enhanced interactions. All of these self-assembly processes begin from a temporally activated state and proceed in a uniform chemical environment, forming a synchronized cluster and resulting in effective conversion to supramolecules, with precise tuning of molecular (or polymer) interactions. This approach allows the synthesis of a variety of discrete microstructures (e.g., fibers, sheets) and unique supramolecules (e.g., hierarchical assemblies, capped fibers, polymer networks, supramolecules with time-delayed action) that have previously been inaccessible.

  20. Solubility and chemistry of materials encountered by beryllium mine and ore extraction workers: relation to risk.

    PubMed

    Deubner, David C; Sabey, Philip; Huang, Wenjie; Fernandez, Diego; Rudd, Abigail; Johnson, William P; Storrs, Jason; Larson, Rod

    2011-10-01

    Beryllium mine and ore extraction mill workers have low rates of beryllium sensitization and chronic beryllium disease relative to the level of beryllium exposure. The objective was to relate these rates to the solubility and composition of the mine and mill materials. Medical surveillance and exposure data were summarized. Dissolution of BeO, ore materials and beryllium hydroxide, Be(OH)(2) was measured in synthetic lung fluid. The ore materials were more soluble than BeO at pH 7.2 and similar at pH 4.5. Be(OH)(2) was more soluble than BeO at both pH. Aluminum dissolved along with beryllium from ore materials. Higher solubility of beryllium ore materials and Be(OH)(2) at pH 7.2 might shorten particle longevity in the lung. The aluminum content of the ore materials might inhibit the cellular immune response to beryllium.

  1. Towards new green high energy materials. Computational chemistry on nitro-substituted urea.

    PubMed

    Wagner, Rachelle R; Ball, David W

    2011-11-01

    As part of a series of studies on new potential green high energy materials, we have calculated the structures and properties of a series of nitro-substituted urea molecules. Our results indicate that nitrated urea molecules have specific enthalpies of decomposition commensurate with current high energy materials. At the same time, they are all low in carbon, suggesting an application as a "green" high energy material.

  2. A comprehensive review on biosorption of heavy metals by algal biomass: materials, performances, chemistry, and modeling simulation tools.

    PubMed

    He, Jinsong; Chen, J Paul

    2014-05-01

    Heavy metals contamination has become a global issue of concern due to their higher toxicities, nature of non-biodegradability, high capabilities in bioaccumulation in human body and food chain, and carcinogenicities to humans. A series of researches demonstrate that biosorption is a promising technology for removal of heavy metals from aqueous solutions. Algae serve as good biosorbents due to their abundance in seawater and fresh water, cost-effectiveness, reusability and high metal sorption capacities. This article provides a comprehensive review of recent findings on performances, applications and chemistry of algae (e.g., brown, green and red algae, modified algae and the derivatives) for sequestration of heavy metals. Biosorption kinetics and equilibrium models are reviewed. The mechanisms for biosorption are presented. Biosorption is a complicated process involving ion-exchange, complexation and coordination. Finally the theoretical simulation tools for biosorption equilibrium and kinetics are presented so that the readers can use them for further studies.

  3. Poly(3,4-ethylenedioxyselenophene) and its derivatives: novel organic electronic materials.

    PubMed

    Patra, Asit; Bendikov, Michael; Chand, Suresh

    2014-05-20

    Since the discovery of high conductivity in iodine-doped polyacetylene, many interesting conducting polymers have been developed. Of these, polythiophenes have been most studied as electronic materials, with poly(3,4-ethylenedioxythiophene) (PEDOT) and the water-soluble PEDOT-PSS being the most successful commercially used conducting polymers. The polyselenophene family together with poly(3,4-ethylenedioxyselenophene) (PEDOS) and its derivatives have been shown to have slightly different properties compared to these of polythiophene and PEDOT because of their different electron donating characters, aromaticities (selenophene vs thiophene), oxidation potentials, electronegativities, and polarizabilities (Se vs S). As a result, the polyselenophenes, especially PEDOS and its derivatives, show a lower band gap and higher-lying highest occupied molecular orbital (HOMO) levels compared with those of thiophene and the PEDOT family. In an organic materials context, the PEDOS family offers some advantages over PEDOT derivatives. This Account draws on computational studies, synthetic methods, electrochemical polymerizations, chemical polymerizations, and the materials properties of PEDOS and its derivatives to demonstrate the importance of these novel materials, which lie at the frontier of conducting polymer research. In particular, we show that (i) PEDOS derivatives have a lower band gap (about 0.2 eV) than the corresponding PEDOT derivatives. Consequently, PEDOS derivatives can absorb the solar spectrum more efficiently compared to PEDOT derivatives and the properties of optoelectronic devices based on neutral and doped PEDOS should be somewhat different from these of PEDOT. (ii) EDOS derivatives have a greater tendency to undergo electrochemical polymerization compared to EDOT derivatives and offer stable and smooth polymer films. (iii) The PEDOS backbone is more rigid than the PEDOT backbone. (iv) PEDOS derivatives are excellent electrochromic materials with high

  4. Chemistry of primitive solar material. [nebular hypothesis of planetary systems formation

    NASA Technical Reports Server (NTRS)

    Barshay, S. S.; Lewis, J. S.

    1976-01-01

    The paper reviews chemical processes that occurred in the cooler outer regions of the primitive solar nebula (PSN) at the time of intimate chemical contact between the preplanetary condensate and the nebular gas. The elemental composition of the PSN is discussed, the 15 most abundant elements in it are listed, and numerical models of it are examined. Various condensation models are described and tested against observed properties of the planets, their satellites, and the asteroids. The chemistry of abundant volatile elements in the PSN is investigated along with stability limits of graphite in a solar-composition gas, regions of dominance of the most abundant carbon-containing gas species in the same gas, and implications of the moon's composition for its origin. Some theories that have been proposed as alternatives to the condensation models are noted.

  5. Chemistry of primitive solar material. [nebular hypothesis of planetary systems formation

    NASA Technical Reports Server (NTRS)

    Barshay, S. S.; Lewis, J. S.

    1976-01-01

    The paper reviews chemical processes that occurred in the cooler outer regions of the primitive solar nebula (PSN) at the time of intimate chemical contact between the preplanetary condensate and the nebular gas. The elemental composition of the PSN is discussed, the 15 most abundant elements in it are listed, and numerical models of it are examined. Various condensation models are described and tested against observed properties of the planets, their satellites, and the asteroids. The chemistry of abundant volatile elements in the PSN is investigated along with stability limits of graphite in a solar-composition gas, regions of dominance of the most abundant carbon-containing gas species in the same gas, and implications of the moon's composition for its origin. Some theories that have been proposed as alternatives to the condensation models are noted.

  6. THE EFFECTS OF SURFACE CHEMISTRY ON THE PROPERTIES OF PROTEINS CONFINED IN NANO-POROUS MATERIALS

    SciTech Connect

    Garrett, L. M.; O'Neill, H.

    2007-01-01

    The entrapment of proteins using the sol-gel route provides a means to retain its native properties and artifi cially reproduce the molecular crowding and confi nement experienced by proteins in the cell allowing investigation of the physico-chemical and structural properties of biomolecules at the biotic/abiotic interface. The biomolecules are spatially separated and ‘caged’ in the gel structure but solutes can freely permeate the matrix. Thus, properties such as the folding of ensembles of individual molecules can be examined in the absence of aggregation effects that can occur in solution studies. Green fl uorescent protein from Aequorea coerulescens was used as a model protein to examine the unfolding/re-folding properties of protein in silica gels. The recombinant protein was isolated and purifi ed from Escherichia coli extracts by cell lysis, three-phase partitioning, dialysis, and anion exchange chromatography. The purity of the protein was greater than 90% as judged by SDS PAGE gel analysis. Sol-gels were synthesized using tetramethylorthosilicate (TMOS) in combination with, methyltrimethoxyorthosilane (MTMOS), ethyltrimethoxyorthosilane (ETMOS), 3-aminopropyltriethoxysilane (APTES), and 3-glycidoxypropyltrimethoxysilane (GPTMS). The acid induced denaturation and renaturation of GFP was analyzed by UV-visible, fl uorescence, and circular dichroism (CD) spectroscopies. No renaturation was observed in gels that were made with TMOS only, and in the presence of APTES, MTMOS, and ETMOS. However, in gels that were made with GPTMS, the CD and UV-visible spectra indicated that the protein had refolded. The fl uorescence emission spectrum indicated that approximately 20% of fl uorescence had returned. This study highlights the importance of the surface chemistry of the silica gels for the refolding properties of the entrapped GFP. Future studies will investigate the effect of surface chemistry on the thermal and solvent stability of the entrapped protein.

  7. The Effects of Surface Chemistry on the Properties of Proteins Confined in Nano-porous Materials

    SciTech Connect

    Garrett, Latasha M; O'Neill, Hugh Michael

    2007-01-01

    The entrapment of proteins using the sol-gel route provides a means to retain its native properties and artificially reproduce the molecular crowding and confinement experienced by proteins in the cell allowing investigation of the physico-chemical and structural properties of biomolecules at the biotic/abiotic interface. The biomolecules are spatially separated and 'caged' in the gel structure but solutes can freely permeate the matrix. Thus, properties such as the folding of ensembles of individual molecules can be examined in the absence of aggregation effects that can occur in solution studies. Green fluorescent protein from Aequorea coerulescens was used as a model protein to examine the unfolding/re-folding properties of protein in silica gels. The recombinant protein was isolated and purified from Escherichia coli extracts by cell lysis, three-phase partitioning, dialysis, and anion exchange chromatography. The purity of the protein was greater than 90% as judged by SDS PAGE gel analysis. Sol-gels were synthesized using tetramethylorthosilicate (TMOS) in combination with, methyltrimethoxyorthosilane (MTMOS), ethyltrimethoxyorthosilane (ETMOS), 3-aminopropyltriethoxysilane (APTES), and 3-glycidoxypropyltrimethoxysilane (GPTMS). The acid induced denaturation and renaturation of GFP was analyzed by UV-visible, fluorescence, and circular dichroism (CD) spectroscopies. No renaturation was observed in gels that were made with TMOS only, and in the presence of APTES, MTMOS, and ETMOS. However, in gels that were made with GPTMS, the CD and UV-visible spectra indicated that the protein had refolded. The fluorescence emission spectrum indicated that approximately 20% of fluorescence had returned. This study highlights the importance of the surface chemistry of the silica gels for the refolding properties of the entrapped GFP. Future studies will investigate the effect of surface chemistry on the thermal and solvent stability of the entrapped protein.

  8. Surface and interfacial chemistry of high-k dielectric and interconnect materials on silicon

    NASA Astrophysics Data System (ADS)

    Kirsch, Paul Daniel

    Surfaces and interfaces play a critical role in the manufacture and function of silicon based integrated circuits. It is therefore reasonable to study the chemistries at these surfaces and interfaces to improve existing processes and to develop new ones. Model barium strontium titanate high-k dielectric systems have been deposited on ultrathin silicon oxynitride in ultrahigh vacuum. The resulting nanostructures are characterized with secondary ion mass spectroscopy (SIMS) and X-ray photoelectron spectroscopy (XPS). An interfacial reaction between Ba and Sr atoms and SiOxNy was found to create silicates, BaSixOy or SrSi xOy. Inclusion of N in the interfacial oxide decreased silicate formation in both Ba and Sr systems. Furthermore, inclusion of N in the interfacial oxide decreased the penetration of Ba and Sr containing species, such as silicides and silicates. Sputter deposited HfO2 was studied on nitrided and unnitrided Si(100) surfaces. XPS and SIMS were used to verify the presence of interfacial HfSixOy and estimate its relative amount on both nitrided and unnitrided samples. More HfSixOy formed without the SiNx interfacial layer. These interfacial chemistry results are then used to explain the electrical measurements obtained from metal oxide semiconductor (MOS) capacitors. MOS capacitors with interfacial SiNx exhibit reduced leakage current and increased capacitance. Lastly, surface science techniques were used to develop a processing technique for reducing thin films of copper (II) and copper (I) oxide to copper. Deuterium atoms (D*) and methyl radicals (CH3*) were shown to reduce Cu 2+ and/or Cu1+ to Cu0 within 30 min at a surface temperature of 400 K under a flux of 1 x 1015 atoms/cm2s. Temperature programmed desorption experiments suggest that oxygen leaves the surface as D2O and CO2 for the D* and CH3* treated surfaces, respectively.

  9. Hexaazatrinaphthylene derivatives: Efficient electron-transporting materials with tunable energy levels for inverted perovskite solar cells

    DOE PAGES

    Zhao, Dongbing; Zhu, Zonglong; Kuo, Ming -Yu; ...

    2016-06-08

    Hexaazatrinaphthylene (HATNA) derivatives have been successfully shown to function as efficient electron-transporting materials (ETMs) for perovskite solar cells (PVSCs). The cells demonstrate a superior power conversion efficiency (PCE) of 17.6% with negligible hysteresis. Furthermore, this study provides one of the first nonfullerene small-moleculebased ETMs for high-performance p–i–n PVSCs.

  10. Hexaazatrinaphthylene Derivatives: Efficient Electron-Transporting Materials with Tunable Energy Levels for Inverted Perovskite Solar Cells.

    PubMed

    Zhao, Dongbing; Zhu, Zonglong; Kuo, Ming-Yu; Chueh, Chu-Chen; Jen, Alex K-Y

    2016-07-25

    Hexaazatrinaphthylene (HATNA) derivatives have been successfully shown to function as efficient electron-transporting materials (ETMs) for perovskite solar cells (PVSCs). The cells demonstrate a superior power conversion efficiency (PCE) of 17.6 % with negligible hysteresis. This study provides one of the first nonfullerene small-molecule-based ETMs for high-performance p-i-n PVSCs.

  11. Self-assembly made durable: water-repellent materials formed by cross-linking fullerene derivatives.

    PubMed

    Wang, Jiaobing; Shen, Yanfei; Kessel, Stefanie; Fernandes, Paulo; Yoshida, Kaname; Yagai, Shiki; Kurth, Dirk G; Möhwald, Helmuth; Nakanishi, Takashi

    2009-01-01

    Fullerene flakes: A diacetylene-functionalized fullerene derivative self-organizes into flakelike microparticles (see picture). Both the diacetylene and C(60) moieties can be effectively cross-linked, which leads to supramolecular materials with remarkable resistivity to solvent, heat, and mechanical stress. Moreover, the surface of the cross-linked flakelike objects is highly durable and water-repellent.

  12. Page Data Multiplexing for Vector Wave Memories Having Polarization Recording Material Doped with Aromatic Ketone Derivative

    NASA Astrophysics Data System (ADS)

    Ando, Toshio; Masaki, Kazuyoshi; Shimizu, Takehiro

    2013-09-01

    We have developed a new polarization recording material doped with the photodegradative aromatic ketone derivative AK1-H, modified from our conventional material AK1 for vector wave memories (VWMs) to improve signal stability as well as recording characteristics. 10-multiplex page data recording was performed for the first time in VWMs with AK1-H, exhibiting a signal-to-noise ratio of 3 or higher and an estimated symbol error rate of 10-4 or lower for most pages, respectively. VWM media having AK1-H were also found to show a much higher signal stability than those having the conventional material AK1.

  13. A Guided Materials Screening Approach for Developing Quantitative Sol-gel Derived Protein Microarrays

    PubMed Central

    Helka, Blake-Joseph; Brennan, John D.

    2013-01-01

    Microarrays have found use in the development of high-throughput assays for new materials and discovery of small-molecule drug leads. Herein we describe a guided material screening approach to identify sol-gel based materials that are suitable for producing three-dimensional protein microarrays. The approach first identifies materials that can be printed as microarrays, narrows down the number of materials by identifying those that are compatible with a given enzyme assay, and then hones in on optimal materials based on retention of maximum enzyme activity. This approach is applied to develop microarrays suitable for two different enzyme assays, one using acetylcholinesterase and the other using a set of four key kinases involved in cancer. In each case, it was possible to produce microarrays that could be used for quantitative small-molecule screening assays and production of dose-dependent inhibitor response curves. Importantly, the ability to screen many materials produced information on the types of materials that best suited both microarray production and retention of enzyme activity. The materials data provide insight into basic material requirements necessary for tailoring optimal, high-density sol-gel derived microarrays. PMID:24022739

  14. Biofunctional Materials Based on Amino Cellulose Derivatives--A Nanobiotechnological Concept.

    PubMed

    Heinze, Thomas; Siebert, Melanie; Berlin, Peter; Koschella, Andreas

    2016-01-01

    This feature article summarizes recent developments in the field of so-called aminodeoxy cellulose derivatives ("amino celluloses") that are applied for functional surface coating of biofunctional materials. After introducing common manufacturing methods for nanostructurized substrates (material surfaces and nanoparticles) biorelevant amino celluloses are described. It could be demonstrated that cellulose is a unique starting material for chemical modification of hydroxyl groups and the adjacent carbon atom. Amino celluloses are proved to be the modifiable polymer of choice for the biofunctionalization of material surfaces. Amino celluloses possess self assembling properties and may form monolayer composites on a variety of substrate materials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Derivation of primary magmas and melting of crustal materials on Venus - Some preliminary petrogenetic considerations

    NASA Technical Reports Server (NTRS)

    Hess, Paul C.; Head, James W.

    1990-01-01

    As an aid to understanding crustal formation and evolution processes on Venus, a general paradigm is developed for the derivation of primary magmas, and the range of possibilities of conditions for remelting of crustal materials and the evolution of the products of remelting. The present knowledge of the bulk and surface composition is used as a basis. A wide range of magma types is possible for the range of conditions of derivation of primary magmas and crustal remelting and no magma type can be arbitrarily excluded from consideration on Venus. The composition of Venus and the nature of source materials for melting, the melting of mantle material peridotites, and the melting of basalts including tholeiites and modified basalts are discussed. Magmatic differentiation is considered, and a comparison to terrestrial magmatic environments is conducted. It is concluded the magnetic and volcanic activity on Venus could be very similar to that on the earth, although eruption styles are expected to vary due to environmental conditions.

  16. Derivation of uranium residual radioactive material guidelines for the 4400 Piehl Road Site, Ottawa Lake, Michigan

    SciTech Connect

    Faillace, E.; Nimmagadda, M.; Yu, C.

    1994-12-01

    Residual radioactive material guidelines for uranium were derived for the 4400 Piehl Road site in Ottawa Lake, Michigan. This site has been designated for remedial action under the Formerly Utilized Sites Remedial Action Program (FUSRAP) of the US Department of Energy (DOE). Single nuclide and total uranium guidelines were derived on the basis of the requirement that the 50-year committed effective dose equivalent to a hypothetical individual who lives or works in the immediate vicinity of the 4400 Piehl Road site should not exceed 30 mrem/yr following remedial action for the current use and plausible future use scenarios. The DOE residual radioactive material guideline computer code, RESRAD, which applies the methodology described in the DOE manual for implementing residual radioactive material guidelines, was used in this evaluation.

  17. Derivation of uranium residual radioactive material guidelines for the Ventron site

    SciTech Connect

    Loureiro, C.; Yu, C.; Jones, L.

    1992-03-01

    Residual radioactive material guidelines for uranium were derived for the Ventron site in Beverly, Massachusetts. This site has been identified for remedial action under the Formerly Utilized Sites Remedial Action Program of the US Department of Energy (DOE). The derivations for the single radionuclides and the total uranium guidelines were based on the requirement that the 50-year committed effective dose equivalent to a hypothetical individual who lives or works in the immediate vicinity of the Ventron site should not exceed a dose of 100 mrem/yr following remedial action. The DOE residual radioactive material guideline computer code, RESRAD, which implements the methodology described in the DOE manual for implementing residual radioactive material guidelines, was used in this evaluation.

  18. Derivation of uranium residual radioactive material guidelines for the former Alba Craft Laboratory site, Oxford, Ohio

    SciTech Connect

    Nimmagadda, M.; Faillace, E.; Yu, C.

    1994-01-01

    Residual radioactive material guidelines for uranium were derived for the former Alba Craft Laboratory site in Oxford, Ohio. This site has been identified for remedial action under the Formerly Utilized Sites Remedial Action Program (FUSRAP) of the US Department of Energy (DOE). Single nuclide and total uranium guidelines were derived on the basis of the requirement that the 50-year committed effective dose equivalent to a hypothetical individual who lives or works in the immediate vicinity of the former Alba Craft Laboratory site should not exceed a dose of 30 mrem/yr following remedial action for the current use and likely future use scenarios or a dose of 100 mrem/yr for less likely future use scenarios (Yu et al. 1993). The DOE residual radioactive material guideline computer code, RESRAD, which implements the methodology described in the DOE manual for implementing residual radioactive material guidelines, was used in this evaluation.

  19. Gap Fill Materials Using Cyclodextrin Derivatives in ArF Lithography

    NASA Astrophysics Data System (ADS)

    Takei, Satoshi; Shinjo, Tetsuya; Sakaida, Yasushi; Hashimoto, Keisuke

    2007-11-01

    High planarizing gap fill materials based on β-cyclodextrin in ArF photoresist under-layer materials have been developed for fast etching in CF4 gas. Gap fill materials used in the via-first dual damascene process need to have high etch rates to prevent crowning or fencing on top of the trench after etching and a small thickness bias between the dense and blanket areas to minimize issues observed during trench lithography by narrowing the process latitude. Cyclodextrin is a circular oligomer with a nanoscale porous structure that has a high number of oxygen atoms, as calculated using the Ohnishi parameter, providing high etch rates. Additionally, since gap fill materials using cyclodextrin derivatives have low viscosities and molecular weights, they are expected to exhibit excellent flow properties and minimal thermal shrinkage during baking. In this paper, we describe the composition and basic film properties of gap fill materials; planarization in the via-first dual damascene process and etch rates in CF4 gas compared with dextrin with α-glycoside bonds in polysaccharide, poly(2-hydroxypropyl methacrylate) and poly(4-hydroxystyrene). The β-cyclodextrin used in this study was obtained by esterifying the hydroxyl groups of dextrin resulting in improved wettability on via substrates and solubility in photoresist solvents such as propylene glycol monomethyl ether, propylene glycol monomethyl ether acetate and ethyl lactate. Gap fill materials using cyclodextrin derivatives showed good planarization and via filling performance without observing voids in via holes. In addition to superior via filling performance, the etch rate of gap fill materials using β-cyclodextrin derivatives was 2.8-2.9 times higher than that of an ArF photoresist, evaluated under CF4 gas conditions by reactive ion etching. These results were attributed to the combination of both nanoscale porous structures and a high density of oxygen atoms in our gap fill materials using cyclodextrin

  20. Chitin, Chitosan, and Its Derivatives for Wound Healing: Old and New Materials

    PubMed Central

    Azuma, Kazuo; Izumi, Ryotaro; Osaki, Tomohiro; Ifuku, Shinsuke; Morimoto, Minoru; Saimoto, Hiroyuki; Minami, Saburo; Okamoto, Yoshiharu

    2015-01-01

    Chitin (β-(1-4)-poly-N-acetyl-d-glucosamine) is widely distributed in nature and is the second most abundant polysaccharide after cellulose. It is often converted to its more deacetylated derivative, chitosan. Previously, many reports have indicated the accelerating effects of chitin, chitosan, and its derivatives on wound healing. More recently, chemically modified or nano-fibrous chitin and chitosan have been developed, and their effects on wound healing have been evaluated. In this review, the studies on the wound-healing effects of chitin, chitosan, and its derivatives are summarized. Moreover, the development of adhesive-based chitin and chitosan are also described. The evidence indicates that chitin, chitosan, and its derivatives are beneficial for the wound healing process. More recently, it is also indicate that some nano-based materials from chitin and chitosan are beneficial than chitin and chitosan for wound healing. Clinical applications of nano-based chitin and chitosan are also expected. PMID:25780874

  1. High-throughput quantum chemistry and virtual screening for OLED material components

    NASA Astrophysics Data System (ADS)

    Halls, Mathew D.; Giesen, David J.; Hughes, Thomas F.; Goldberg, Alexander; Cao, Yixiang

    2013-09-01

    Computational structure enumeration, analysis using an automated simulation workflow and filtering of large chemical structure libraries to identify lead systems, has become a central paradigm in drug discovery research. Transferring this paradigm to challenges in materials science is now possible due to advances in the speed of computational resources and the efficiency and stability of chemical simulation packages. State-of-the-art software tools that have been developed for drug discovery can be applied to efficiently explore the chemical design space to identify solutions for problems such as organic light-emitting diode material components. In this work, virtual screening for OLED materials based on intrinsic quantum mechanical properties is illustrated. Also, a new approach to more reliably identify candidate systems is introduced that is based on the chemical reaction energetics of defect pathways for OLED materials.

  2. Chemistry as a prism: a review of light-emitting materials having tunable emission wavelengths.

    PubMed

    Kim, Eunha; Park, Seung Bum

    2009-11-02

    Photoluminescent materials have been extensively applied in various fields of science because of their numerous advantages, such as excellent sensitivity, good specificity, a large linear range of analysis, ease of handling, and so on. Many strategies have been used to understand and manipulate the photophysical properties of photoluminescent materials. This Focus Review describes recent progress focused on tuning the photophysical properties, especially the emission wavelengths of pi-conjugated oligomers, photoluminescent organometallic complexes, and fluorescent organic dyes by chemical modification.

  3. Plasma etching of dielectric materials using inductively and capacitively coupled fluorocarbon discharges: Mechanistic studies of the surface chemistry

    NASA Astrophysics Data System (ADS)

    Ling, Li

    Fluorocarbon (FC) plasmas are commonly used for dielectric materials etching. Our initial work was performed using an inductively coupled plasma (ICP) system to produce FC discharges. We first examined the effect of CO addition to C4F8 or C4F8/Ar plasmas for selective etching of organosilicate glass (OSG), which is a typical low k (LK) material over etch stop layers. The chemical activity of CO when added to either C4F8 Or C4F8/80% Ar can be understood in terms of the CO dissociation energy threshold relative to energies of inelastic electron collision processes of the dominant feedgas component. We also studied the plasma etching behavior of 193 nm and 248 nm photoresist in FC discharges used for dielectric etching. We showed that ion-enhanced selective volatilization of carbonyl groups of the 193 nm photoresist polymer backbone which is absent for the 248 nm material, along with modulation of the ion-interaction with the photoresist material by fluorocarbon surface passivation, may be responsible for the introduction of pronounced surface roughness of 193 nm photoresists. Current industrial efforts are aimed primarily at capacitively coupled plasma (CCP) systems. A home-built dual frequency CCP reactor was used to investigate additional aspects of dielectric materials plasma etching. We designed a gap structure to simulate sidewall surface processes occurring during high aspect ratio trench etching. In particular, we showed that the FC film deposition rates measured using the gap structure qualitatively correlate with the trench sidewall angles produced in LK dielectrics in both C 4F8/Ar and CF4/H2 based gas chemistries: The lower the FC deposition rate on the sidewall, the more vertical the trench sidewall. This approach was used to study surface chemistry aspects of FC film deposition with and without ion bombardment. For the gap structure film deposition takes place without ion bombardment and we observed a novel FC film growth phenomenon in pure C4F8 plasmas

  4. Phase transitions and phase miscibility of mixed particles of ammonium sulfate, toluene-derived secondary organic material, and water.

    PubMed

    Smith, Mackenzie L; You, Yuan; Kuwata, Mikinori; Bertram, Allan K; Martin, Scot T

    2013-09-12

    The phase states of atmospheric particles influence their roles in physicochemical processes related to air quality and climate. The phases of particles containing secondary organic materials (SOMs) are still uncertain, especially for SOMs produced from aromatic precursor gases. In this work, efflorescence and deliquescence phase transitions, as well as phase separation, in particles composed of toluene-derived SOM, ammonium sulfate, and water were studied by hygroscopic tandem differential mobility analysis (HTDMA) and optical microscopy. The SOM was produced in the Harvard Environmental Chamber by photo-oxidation of toluene at chamber relative humidities of <5 and 40%. The efflorescence and deliquescence relative humidities (ERH and DRH, respectively, studied by HTDMA) of ammonium sulfate decreased as the SOM organic fraction ε in the particle increased, dropping from DRH = 80% and ERH = 31% for ε = 0.0 to DRH = 58% and ERH = 0% for ε = 0.8. For ε < 0.2, the DRH and ERH to first approximation did not change with the organic volume fraction. This observation is consistent with independent behaviors for ε < 0.2 of water-infused toluene-derived SOM and aqueous ammonium sulfate, suggesting phase immiscibility between the two. Optical microscopy of particles prepared for ε = 0.12 confirmed phase separation for RH < 85%. For ε from 0.2 to 0.8, the DRH and ERH values steadily decreased, as studied by HTDMA. This result is consistent with one-phase mixing of ammonium sulfate, SOM, and water. Optical microscopy for particles of ε = 0.8 confirmed this result. Within error, increased exposure times of the aerosol in the HTDMA from 0.5 to 30 s affected neither the ERH(ε) nor DRH(ε) curves, implying an absence of kinetic effects on the observations over the studied time scales. For ε > 0.5, the DRH values of ammonium sulfate in mixtures with SOM produced at <5% RH were offset by -3 to -5% RH compared to the results for SOM produced at 40% RH, suggesting differences

  5. Variation in material transport and water chemistry along a large ephemeral river in the Namib Desert

    USGS Publications Warehouse

    Jacobson, P.J.; Jacobson, K.M.; Angermeier, P.L.; Cherry, D.S.

    2000-01-01

    1. The chemical characteristics of floodwaters in ephemeral rivers are little known, particularly with regard to their organic loads. These rivers typically exhibit a pronounced downstream hydrological decay but few studies have documented its effect on chemical characteristics and material transport. To develop a better understanding of the dynamics of floods and associated material transport in large ephemeral rivers, floods of the ephemeral Kuiseb River in south-western Africa were tracked and repeatedly sampled at multiple points along the river's lower 220 km. 2. We quantified the composition and transport of solute and sediment loads in relation to longitudinal hydrological patterns associated with downstream hydrological decay. Source and sink areas for transported materials were identified, and the composition and transport dynamics of the organic matter load were compared to those described from more mesic systems. 3. Concentrations of sediments and solutes transported by floods in the Kuiseb River tended to increase downstream in association with pronounced hydrological decay. The contribution of particulate organic matter to total organic load is among the highest recorded, despite our observation of unusually high levels of dissolved organic matter. Hydrological decay resulted in deposition of all transported material within the lower Kuiseb River, with no discharge of water or materials to the Atlantic Ocean. 4. Our results suggest that longitudinal variation in surface flow and associated patterns of material transport renders the lower Kuiseb River a sink for materials transported from upstream. The downstream transport and deposition of large amounts of labile organic matter provides an important carbon supplement to heterotrophic communities within the river's lower reaches.

  6. Bio-resource of human and animal-derived cell materials.

    PubMed

    Nakamura, Yukio

    2010-01-01

    The Cell Engineering Division of RIKEN BioResource Center is a not-for-profit public "cell bank" that accepts donations and deposits of human and animal cell materials developed by the life science research community. We examine, standardize, amplify, preserve, and provide cell materials to scientists around the world. The major cell materials used around the world have been cultured cell lines, i.e., immortalized cells. Most human cell lines are derived from tumor cells. There is no doubt that the demand for these cell lines will never cease in the field of biology. In addition, stem cell lines such as embryonic stem (ES) cells and induced pluripotent stem (iPS) cells are of great value in current biology and medical science. Thus, we are extensively collecting such stem cell lines, aiming at contributing to the fields of developmental biology and transplantation/regenerative medicine. In addition, the demand for primary cells has recently increased. To meet this demand, we have started the banking of primary human cells including somatic stem cells, such as umbilical cord blood cells and cultured mesenchymal cells. The staff of the Cell Engineering Division conduct not only the banking of cell materials, but also research and development relating to cell materials, such as the establishment of novel human and animal-derived cell lines and the development of new technology to utilize cell materials.

  7. Graphene and its derivatives as versatile templates for materials synthesis and functional applications.

    PubMed

    Quan, Quan; Lin, Xin; Zhang, Nan; Xu, Yi-Jun

    2017-02-16

    The obvious incongruity between the increasing depletion of fossil fuel and the finite amount of resources has motivated us to seek means to maintain sustainability in our society. Developing renewable and highly efficient energy conversion and storage systems represents one of the most promising and viable methods. Although the efficiency of energy conversion and storage devices depends on various factors, their overall performances strongly rely on the structure and functional properties of materials. Graphene and its derivatives as versatile templates for materials synthesis have garnered widespread interest because of their flexible capability to tune the morphology and structure of functional materials. Herein, we have demonstrated recent progress on graphene and its derivatives as versatile templates for materials synthesis, particularly highlighting the basic fundamental roles of graphene in the materials preparation process. Then, a concise overview of the functional applications of materials obtained from graphene-templated approaches has been presented with a few selected examples to show the wide scope of potential in energy storage and conversion. Finally, a brief perspective and potential future challenges in this burgeoning research area have been discussed.

  8. Entrapment of fluorescence signaling DNA enzymes in sol-gel-derived materials for metal ion sensing.

    PubMed

    Shen, Yutu; Mackey, Gillian; Rupcich, Nicholas; Gloster, Darin; Chiuman, William; Li, Yingfu; Brennan, John D

    2007-05-01

    Three fluorescence signaling DNA enzymes (deoxyribozymes or DNAzymes) were successfully immobilized within a series of sol-gel-derived matrixes and used for sensing of various metal ions. The DNAzymes are designed such that binding of appropriate metal ions induces the formation of a catalytic site that cleaves a ribonucleotide linkage within a DNA substrate. A fluorophore (fluorescein) and a quencher (DABCYL, [4-(4-dimethylaminophenylazo)benzoic acid]) were placed on the two deoxythymidines flanking the ribonucleotide to allow the generation of fluorescence upon the catalytic cleavage at the RNA linkage. In general, all DNAzymes retained at least partial catalytic function when entrapped in either hydrophilic or hydrophobic silica-based materials, but displayed slower response times and lower overall signal changes relative to solution. Interestingly, it was determined that maximum sensitivity toward metal ions was obtained when DNAzymes were entrapped into composite materials containing approximately 40% of methyltrimethoxysilane (MTMS) and approximately 60% tetramethoxysilane (TMOS). Highly polar materials derived from sodium silicate, diglycerylsilane, or TMOS had relatively low signal enhancements, while materials with very high levels of MTMS showed significant leaching and low signal enhancements. Entrapment into the hybrid silica material also reduced signal interferences that were related to metal-induced quenching; such interferences were a significant problem for solution-based assays and for polar materials. Extension of the solid-phase DNAzyme assay toward a multiplexed assay format for metal detection is demonstrated, and shows that sol-gel technology can provide new opportunities for the development of DNAzyme-based biosensors.

  9. Preparation and application of a novel electrochemical sensing material based on surface chemistry of polyhydroquinone.

    PubMed

    Dang, Xueping; Wang, Yingkai; Hu, Chengguo; Huang, Jianlin; Chen, Huaixia; Wang, Shengfu; Hu, Shengshui

    2014-07-01

    A new analogue of polydopamine (PDA), i.e., polyhydroquinone (PH2Q), was polymerized and its surface chemistry was studied by different ways of characterization. PH2Q was produced by the self-polymerization of H2Q mediated by dissolved oxygen, and the self-polymerization process was strongly dependent on the type and the pH value of the buffer solutions. PH2Q can not only achieve surface hydrophilization of different substrates like polyethylene terephthalate (PET) film, graphite strip, C12SH/Au and wax slice, but also possess several unique properties like reversible adsorption, good solubility and low cost. These properties made PH2Q an ideal polymeric modifier for the noncovalent functionalization of some nanomaterials. By simply grinding with PH2Q, pristine multi-walled carbon nanotubes (MWNTs) can be readily dispersed in water with high solubility and good stability. The resulting MWNT-PH2Q composite exhibited excellent electrochemical performance, which was employed for the simultaneous determination of dopamine (DA) and uric acid (UA). Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Quality improvement of acidic soils by biochar derived from renewable materials.

    PubMed

    Moon, Deok Hyun; Hwang, Inseong; Chang, Yoon-Young; Koutsospyros, Agamemnon; Cheong, Kyung Hoon; Ji, Won Hyun; Park, Jeong-Hun

    2017-02-01

    Biochar derived from waste plant materials and agricultural residues was used to improve the quality of an acidic soil. The acidic soil was treated for 1 month with both soy bean stover-derived biochar and oak-derived biochar in the range of 1 to 5 wt% for pH improvement and exchangeable cation enhancement. Following 1 month of treatment, the soil pH was monitored and exchangeable cations were measured. Moreover, a maize growth experiment was performed for 14 days with selected treated soil samples to confirm the effectiveness of the treatment. The results showed that the pH of the treated acidic soil increased by more than 2 units, and the exchangeable cation values were greatly enhanced upon treatment with 5 wt% of both biochars, after 1 month of curing. Maize growth was superior in the 3 wt% biochar-treated samples compared to the control sample. The presented results demonstrate the effective use of biochar derived from renewable materials such as waste plant materials and agricultural residues for quality improvement of acidic soils.

  11. Wet Chemistry Synthesis of Multidimensional Nanocarbon-Sulfur Hybrid Materials with Ultrahigh Sulfur Loading for Lithium-Sulfur Batteries.

    PubMed

    Du, Wen-Cheng; Yin, Ya-Xia; Zeng, Xian-Xiang; Shi, Ji-Lei; Zhang, Shuai-Feng; Wan, Li-Jun; Guo, Yu-Guo

    2016-02-17

    An optimized nanocarbon-sulfur cathode material with ultrahigh sulfur loading of up to 90 wt % is realized in the form of sulfur nanolayer-coated three-dimensional (3D) conducting network. This 3D nanocarbon-sulfur network combines three different nanocarbons, as follows: zero-dimensional carbon nanoparticle, one-dimensional carbon nanotube, and two-dimensional graphene. This 3D nanocarbon-sulfur network is synthesized by using a method based on soluble chemistry of elemental sulfur and three types of nanocarbons in well-chosen solvents. The resultant sulfur-carbon material shows a high specific capacity of 1115 mA h g(-1) at 0.02C and good rate performance of 551 mA h g(-1) at 1C based on the mass of sulfur-carbon composite. Good battery performance can be attributed to the homogeneous compositing of sulfur with the 3D hierarchical hybrid nanocarbon networks at nanometer scale, which provides efficient multidimensional transport pathways for electrons and ions. Wet chemical method developed here provides an easy and cost-effective way to prepare sulfur-carbon cathode materials with high sulfur loading for application in high-energy Li-S batteries.

  12. Storm clouds on Saturn: Lightning-induced chemistry and associated materials consistent with Cassini/VIMS spectra

    USGS Publications Warehouse

    Baines, K.H.; Delitsky, M.L.; Momary, T.W.; Brown, R.H.; Buratti, B.J.; Clark, R.N.; Nicholson, P.D.

    2009-01-01

    Thunderstorm activity on Saturn is associated with optically detectable clouds that are atypically dark throughout the near-infrared. As observed by Cassini/VIMS, these clouds are ~20% less reflective than typical neighboring clouds throughout the spectral range from 0.8 ??m to at least 4.1 ??m. We propose that active thunderstorms originating in the 10-20 bar water-condensation region vertically transport dark materials at depth to the ~1 bar level where they can be observed. These materials in part may be produced by chemical processes associated with lightning, likely within the water clouds near the ~10 bar freezing level of water, as detected by the electrostatic discharge of lightning flashes observed by Cassini/RPWS (e.g., Fischer et al. 2008, Space Sci. Rev., 137, 271-285). We review lightning-induced pyrolytic chemistry involving a variety of Saturnian constituents, including hydrogen, methane, ammonia, hydrogen sulfide, phosphine, and water. We find that the lack of absorption in the 1-2 ??m spectral region by lightning-generated sulfuric and phosphorous condensates renders these constituents as minor players in determining the color of the dark storm clouds. Relatively small particulates of elemental carbon, formed by lightning-induced dissociation of methane and subsequently upwelled from depth - perhaps embedded within and on the surface of spectrally bright condensates such as ammonium hydrosulfide or ammonia - may be a dominant optical material within the dark thunderstorm-related clouds of Saturn. ?? 2009 Elsevier Ltd. All rights reserved.

  13. Investigations of the structure and "interfacial" surface chemistry of Bioglass (RTM) materials by solid-state multinuclear NMR spectroscopy

    NASA Astrophysics Data System (ADS)

    Sarkar, Gautam

    Bioactive materials such as BioglassRTM 45S5 (45% SiO 2, 24.5% CaO, 24.5% Na2O, and 6% P2O5 by weight) are sodium-phosphosilicate glasses containing independent three-dimensional silicate and phosphate networks and Na+ and Ca2+ ions as modifying cations. Due to their bioactivity, these materials are currently used as implants and for other surgical and clinical applications. The bioactivity of BioglassesRTM is due to their unique capability to form chemical bonds to tissues through an octacalciumphosphate (OCP)- and/or hydroxyapatite-like (HA) "interfacial" matrix. The formation of OCP and/or HA is preceded by the formation of a silica-rich surface layer and the subsequent growth of an amorphous calcium phosphate (a-CP) layer. Structural characterization of a series of commercial and synthesized Bioglass materials 45S5 52S, 55S, 60S, and synthesized 17O-labelled "Bioglass materials 45S, 52S, 55S and 60S" have been obtained using solid-state single-pulse magic-angle spinning (SP/MAS) 17O, 23Na, 29Si and 31P NMR. The 17O NMR isotropic chemical shifts and estimates of the quadrupole coupling constants (Cq) [at fixed asymmetry parameter ( hQ ) values of zero] have been obtained from solid-state spin-echo 17O SP/MAS NMR spectra of 17O-labelled "Bioglasses". The simulation results of these spectra reveal the presence of both bridging-oxygens (BO, i.e. ≡ Si-17OSi ≡ ) and non-bridging oxygens (NBO, i.e. ≡ Si-17O-Na+/Ca2+ ) in the silicate networks in these materials. 17O NMR spectra of these Bioglass materials do not show any direct evidence for the presence of BO and NBO atoms in the phosphate units; however, they are expected to be present in small amounts. In vitro reactions of BioglassRTM 45S5, 60S and 77S powders have been used to study the "interfacial" surface chemistry of these materials in simulated body-fluid (SBF, Kyoto or K9 solution) and/or 17O-enriched tris-buffer solution. 29Si and 31P SP/MAS NMR have been used to identify and quantify the extent of

  14. Rheological characterization of hyaluronic acid derivatives as injectable materials toward nucleus pulposus regeneration.

    PubMed

    Gloria, Antonio; Borzacchiello, Assunta; Causa, Filippo; Ambrosio, Luigi

    2012-02-01

    Nucleus pulposus (NP) is the soft center of the intervertebral disc (IVD), able to resist compressive loads, while the annulus fibrosus withstands tension and gives mechanical strength. NP function may be altered as consequence of several pathologies or injury and when a damaged IVD does not properly play its role. In the past years, a great effort has been devoted to the design of injectable systems as NP substitutes. The different synthetic- and natural hydrogel-based materials proposed, present many drawbacks and, in particular, they do not seem to mimic the required behavior. In the search for natural-based systems a dodecylamide of hyaluronic acid (HA), HYADD3®, has been proved as bioactive and suitable vehicle to carry cells for NP tissue engineering, while a crosslinked HA ester, HYAFF120® showed interesting results if used as injectable acellular material. Even though these derivatives showed appropriate biological behavior up to now, data on mechanical behavior of these derivatives are still missing. In this frame, the aim of this study was to provide a rheological characterization of these HA derivatives to asses their biomechanical compatibility with the NP tissue. To this, the rheological properties of these derivatives were studied through dynamic shear tests before and after injection through needles used in the current surgical procedure. Both HA derivatives showed a 'gel-like' rheological behavior similar to the native NP tissue and this behavior was not altered by injection. © The Author(s), 2010.

  15. Performance of carbon material derived from starch mixed with flame retardant as electrochemical capacitor

    NASA Astrophysics Data System (ADS)

    Tsubota, Toshiki; Morita, Masaki; Murakami, Naoya; Ohno, Teruhisa

    2014-12-01

    Carbon materials derived from starch with an added flame retardant, such as melamine polyphosphate, melamine sulfate, guanylurea phosphate, or guanidine phosphate, were synthesized for investigating the performance as the electrode of an electrochemical capacitor. The yield after the heat treatment of the carbonization reaction increased by the addition of these flame retardants up to 800 °C. Although both the specific surface area and electrical resistivity are almost independent of the addition of the flame retardants, the capacitance values are improved with the addition of the flame retardants. The nitrogen atoms derived from the flame retardants are introduced to some extent into the synthesized carbon material. Moreover, the phosphorous atoms or the sulfur atoms derived from the flame retardants are doped into the synthesized carbon material. The method applied in this study, that is, the addition of flame retardants before the carbonization process can be used for the doping of the hetero atom such as N, P and S into the carbon material.

  16. The Separate and Collective Effects of Personalization, Personification, and Gender on Learning with Multimedia Chemistry Instructional Materials

    ERIC Educational Resources Information Center

    Halkyard, Shannon

    2012-01-01

    Chemistry is a difficult subject to learn and teach for students in general. Additionally, female students are under-represented in chemistry and the physical sciences. Within chemistry, atomic and electronic structure is a key concept and several recommendations in the literature describe how this topic can be taught better. These recommendations…

  17. The Separate and Collective Effects of Personalization, Personification, and Gender on Learning with Multimedia Chemistry Instructional Materials

    ERIC Educational Resources Information Center

    Halkyard, Shannon

    2012-01-01

    Chemistry is a difficult subject to learn and teach for students in general. Additionally, female students are under-represented in chemistry and the physical sciences. Within chemistry, atomic and electronic structure is a key concept and several recommendations in the literature describe how this topic can be taught better. These recommendations…

  18. Molecular Environmental Science Using Synchrotron Radiation: Chemistry and Physics of Waste Form Materials

    SciTech Connect

    Lindle, Dennis W.

    2011-04-21

    Production of defense-related nuclear materials has generated large volumes of complex chemical wastes containing a mixture of radionuclides. The disposition of these wastes requires conversion of the liquid and solid-phase components into durable, solid forms suitable for long-term immobilization. Specially formulated glass compositions and ceramics such as pyrochlores and apatites are the main candidates for these wastes. An important consideration linked to the durability of waste-form materials is the local structure around the waste components. Equally important is the local structure of constituents of the glass and ceramic host matrix. Knowledge of the structure in the waste-form host matrices is essential, prior to and subsequent to waste incorporation, to evaluate and develop improved waste-form compositions based on scientific considerations. This project used the soft-x-ray synchrotron-radiation-based technique of near-edge x-ray-absorption fine structure (NEXAFS) as a unique method for investigating oxidation states and structures of low-Z elemental constituents forming the backbones of glass and ceramic host matrices for waste-form materials. In addition, light metal ions in ceramic hosts, such as titanium, are also ideal for investigation by NEXAFS in the soft-x-ray region. Thus, one of the main objectives was to understand outstanding issues in waste-form science via NEXAFS investigations and to translate this understanding into better waste-form materials, followed by eventual capability to investigate “real” waste-form materials by the same methodology. We conducted several detailed structural investigations of both pyrochlore ceramic and borosilicate-glass materials during the project and developed improved capabilities at Beamline 6.3.1 of the Advanced Light Source (ALS) to perform the studies.

  19. The physics and chemistry of metal oxide composites as anode materials for lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Courtney, Ian Anthony

    Tin oxide composite (SnO:X, X = (B2O3)x(P 2O5)y, SiO2) glasses represent a new class of material for the anode of lithium-ion rechargeable cells. These materials demonstrate discharge capacities on the order of 1000 mAh/(g Sn), which is consistent with the alloying limit of 4.4 Li atoms per Sn atom. These materials also demonstrate significant irreversible capacities, which is proportional to the oxygen content (i.e., O in SnO:X). It is shown (by electrochemical data, in-situ x-ray diffraction studies and in-situ Mossabuer effect studies) that during the first discharge, the oxygen intimately bonded to Sn reacts with lithium to give Li2O, leaving small clusters of metallic Sn that subsequently alloy with lithium. The Li2O and X atoms (collectively known as 'Spectator Atoms') are inert to lithium. The subsequent cycling, or reversibility, of these materials is linked to the size of the Sn clusters that form during the first discharge. Those materials with high spectator atom count (as in SnO:(B2O3 )0.5(P2O5)0.5 glass) produce smaller Sn clusters during first discharge than those materials with low spectator atom count (as in SnO:(B2O3)0.1(P2O 5)0.l glass). Furthermore, it is observed that these Sn clusters grow in size by the repeated discharge and charge of the cell. This explains the capacity loss in these types of materials after many cycles. The size of the Sn clusters reach a steady state size, and a speculative model that links the steady state cluster size to the number of spectator atoms is proposed. The rate of aggregation of Sn clusters can be controlled by several factors: the voltage range chosen for discharge and charge, the number of spectator atoms in the matrix, and the temperature. Studies of other alloying metal oxide composites (i.e., PbO:X and Sb2O3:X) are also presented. These materials follow a similar reaction mechanism as SnO:X composites do, but the rate of aggregation of the alloying metal differs between all three.

  20. Dissolution chemistry and biocompatibility of single-crystalline silicon nanomembranes and associated materials for transient electronics.

    PubMed

    Hwang, Suk-Won; Park, Gayoung; Edwards, Chris; Corbin, Elise A; Kang, Seung-Kyun; Cheng, Huanyu; Song, Jun-Kyul; Kim, Jae-Hwan; Yu, Sooyoun; Ng, Joanne; Lee, Jung Eun; Kim, Jiyoung; Yee, Cassian; Bhaduri, Basanta; Su, Yewang; Omennetto, Fiorenzo G; Huang, Yonggang; Bashir, Rashid; Goddard, Lynford; Popescu, Gabriel; Lee, Kyung-Mi; Rogers, John A

    2014-06-24

    Single-crystalline silicon nanomembranes (Si NMs) represent a critically important class of material for high-performance forms of electronics that are capable of complete, controlled dissolution when immersed in water and/or biofluids, sometimes referred to as a type of "transient" electronics. The results reported here include the kinetics of hydrolysis of Si NMs in biofluids and various aqueous solutions through a range of relevant pH values, ionic concentrations and temperatures, and dependence on dopant types and concentrations. In vitro and in vivo investigations of Si NMs and other transient electronic materials demonstrate biocompatibility and bioresorption, thereby suggesting potential for envisioned applications in active, biodegradable electronic implants.

  1. Fungi-derived pigments as sustainable organic (opto)electronic materials

    NASA Astrophysics Data System (ADS)

    Harrison, Robert; Quinn, Alexander; Weber, Genevieve; Johnson, Brian; Rath, Jeremy; Remcho, Vincent; Robinson, Sara; Ostroverkhova, Oksana

    2017-02-01

    We present photophysical and optoelectronic properties of xylindein and optical properties of two other fungi-derived organic pigments. Photophysics of these materials is determined by the interplay of inter- and intramolecular hydrogen bonding, which was systematically explored using absorption and photoluminescence spectroscopy of xylindein in various solutions, pH buffers, and in the solid state. Amorphous xylindein films yielded a lower bound on the charge carrier mobility of 0.2-0.5 cm2=(V•s) and exhibited photocurrent upon photoexcitation in the ultraviolet and visible wavelength range. Thermal and photostability of xylindein was also characterized, and it considerably exceeded that of conventional organic semiconductors such as pentacene derivatives.

  2. Small molecule signaling agents: the integrated chemistry and biochemistry of nitrogen oxides, oxides of carbon, dioxygen, hydrogen sulfide, and their derived species.

    PubMed

    Fukuto, Jon M; Carrington, Samantha J; Tantillo, Dean J; Harrison, Jason G; Ignarro, Louis J; Freeman, Bruce A; Chen, Andrew; Wink, David A

    2012-04-16

    Several small molecule species formally known primarily as toxic gases have, over the past 20 years, been shown to be endogenously generated signaling molecules. The biological signaling associated with the small molecules NO, CO, H₂S (and the nonendogenously generated O₂), and their derived species have become a topic of extreme interest. It has become increasingly clear that these small molecule signaling agents form an integrated signaling web that affects/regulates numerous physiological processes. The chemical interactions between these species and each other or biological targets is an important factor in their roles as signaling agents. Thus, a fundamental understanding of the chemistry of these molecules is essential to understanding their biological/physiological utility. This review focuses on this chemistry and attempts to establish the chemical basis for their signaling functions.

  3. Small Molecule Signaling Agents: The Integrated Chemistry and Biochemistry of Nitrogen Oxides, Oxides of Carbon, Dioxygen, Hydrogen Sulfide, and Their Derived Species

    PubMed Central

    Fukuto, Jon M.; Carrington, Samantha J.; Tantillo, Dean J.; Harrison, Jason G.; Ignarro, Louis J.; Freeman, Bruce A.; Chen, Andrew; Wink, David A.

    2014-01-01

    Several small molecule species formally known primarily as toxic gases have, over the past 20 years, been shown to be endogenously generated signaling molecules. The biological signaling associated with the small molecules NO, CO, H2S (and the nonendogenously generated O2), and their derived species have become a topic of extreme interest. It has become increasingly clear that these small molecule signaling agents form an integrated signaling web that affects/regulates numerous physiological processes. The chemical interactions between these species and each other or biological targets is an important factor in their roles as signaling agents. Thus, a fundamental understanding of the chemistry of these molecules is essential to understanding their biological/physiological utility. This review focuses on this chemistry and attempts to establish the chemical basis for their signaling functions. PMID:22263838

  4. Innovative approach for producing injectable, biodegradable materials using chitooligosaccharides and green chemistry.

    PubMed

    Boesel, Luciano F; Reis, Rui L; Román, Julio San

    2009-03-09

    Although there are a number of injectable biomaterials currently under development, they present some drawbacks such as being based on synthetic polymers, needing toxic or aggressive synthesis procedures or using raw materials with low availability and/or high production costs. Having this in mind, a novel injectable biomaterial using chitooligosaccharides as starting materials was developed. This system uses a widely available and cheap polymer from marine biomass (chitosan), which can be turned into an injectable material by water-based and ecologically friendly reactions. Chitooligosaccharides were functionalized with methacrylic groups, to allow in situ cross-linking. The degree of substitution, as determined by (1)H NMR, varied between 5 and 50%. The system was characterized in terms of kinetics of gel formation, rheology, degradation behavior and in vitro cytotoxicity. The gelation time could be easily tailored between 1.5 and 60 min by changing the conditions of the methacrylation reaction, and the final gel presented rheological properties typical of strong gels, that is, shear stresses in the kPa range. The cross-linked gel was degradable and nontoxic, presenting indeed an interesting cytokinetic effect. Injectable materials based on chitooligosaccharides are, therefore, an innovative system combining adequate biological performance, ease of preparation, and an ecologically friendly concept of production.

  5. Soil Chemistry Still Affected 23 Years After Large Application of Fluidized Bed Material

    USDA-ARS?s Scientific Manuscript database

    This study was conducted to assess the movement of arsenic, aluminum, calcium, copper, iron, lead, magnesium, manganese, mercury and zinc in an old apple (Malus domestica Borkh) orchard that received a one time application of 36 kg/ m2 of fluidized bed combustion material (FBCM) 23 years earlier. S...

  6. The use of Novel Precursor Chemistry for Synthesis of Superhard Materials

    DTIC Science & Technology

    2007-11-02

    isoelectronic to carbon (i.e. the number of valence electrons per atom is four) or related to Si3N4. The ultimate goal is to investigate their use in high...pressure or laser ablation synthesis of extremely dense, superhard materials of the same composition that have structures and properties related to those of diamond.

  7. An approach to determining the economic feasibility of refuse-derived fuels and materials recovery processing

    SciTech Connect

    Gershman, H.W.

    1980-06-01

    An approach for determining the economic feasibility of refuse-derived fuel production and the recovery of various materials is demonstrated, using data developed for the metropolitan Washington, D.C., area as input. The processing facility, designed to handle 650 tpd of refuse, is described. Since materials revenues can be predicted with a higher degree of certainty than refuse fuel revenues, it is necessary to determine what revenues the sale of solid waste fuel will have to generate for projected economics to be the same as an alternative disposal practice. (1 diagram, 8 references, 6 tables)

  8. A new generation of bio-derived ceramic materials for medical applications.

    PubMed

    González, P; Borrajo, J P; Serra, J; Chiussi, S; León, B; Martínez-Fernández, J; Varela-Feria, F M; de Arellano-López, A R; de Carlos, A; Muñoz, F M; López, M; Singh, M

    2009-03-01

    A new generation of bio-derived ceramics can be developed as a base material for medical implants. Specific plant species are used as templates on which innovative transformation processes can modify the chemical composition maintaining the original biostructure. Building on the outstanding mechanical properties of the starting lignocellulosic templates, it is possible to develop lightweight and high-strength scaffolds for bone substitution. In vitro and in vivo experiments demonstrate the excellent biocompatibility of this new silicon carbide material (bioSiC) and how it gets colonized by the hosting bone tissue because of its unique interconnected hierarchic porosity, which opens the door to new biomedical applications.

  9. Luminescent liquid crystalline materials based on palladium(II) imine derivatives containing the 2-phenylpyridine core.

    PubMed

    Micutz, Marin; Iliş, Monica; Staicu, Teodora; Dumitraşcu, Florea; Pasuk, Iuliana; Molard, Yann; Roisnel, Thierry; Cîrcu, Viorel

    2014-01-21

    In this work we report our studies concerning the synthesis and characterisation of a series of imine derivatives that incorporate the 2-phenylpyridine (2-ppy) core. These derivatives were used in the cyclometalating reactions of platinum(II) or palladium(II) in order to prepare several complexes with liquid crystalline properties. Depending on the starting materials used as well as the solvents employed, different metal complexes were obtained, some of them showing both liquid crystalline behaviour and luminescence properties at room temperature. It was found that, even if there are two competing coordination sites, the cyclometalation process takes place always at the 2-ppy core with (for Pt) or without (for Pd) the imine bond cleavage. We successfully showed that it is possible to prepare emissive room temperature liquid crystalline materials based on double cyclopalladated heteroleptic complexes by varying the volume fraction of the long flexible alkyl tails on the ancillary benzoylthiourea (BTU) ligands.

  10. Electrospun Nanocomposite Materials, A Novel Synergy of Polyurethane and Bovine Derived Hydroxyapatite

    NASA Astrophysics Data System (ADS)

    Bozkurt, Y.; Sahin, A.; Sunulu, A.; Aydogdu, M. O.; Altun, E.; Oktar, F. N.; Ekren, N.; Gunduz, O.

    2017-04-01

    Polyurethane (PU) is a synthetic polymer that is used for construction of scaffold in tissue engineering applications in order to obtain desirable mechanical, physical and chemical properties like elasticity and durability. Bovine derived hydroxyapatite (BHAp) is a ceramic based natural polymer that is used as the most preferred implant material in orthopedics and dentistry due to their chemically and biologically similarity to the mineral phase found in the human bone structure. PU and bovine derived hydroxyapatite (BHAp) solutions with different concentrations were prepared with dissolving polyurethane and BHAp in Dimethylformamide (DMF) and Tetrahydrofuran (THF) solutions. Blended PU-BHAp solutions in different concentrations were used for electrospinning technique to create nanofiber scaffolds and new biocomposite material together. SEM, FTIR and physical analysis such as viscosity, electrical conductivity, density measurement and tensile strength measurement tests were carried out after production process.

  11. Electron-deficient anthraquinone derivatives as cathodic material for lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Takeda, Takashi; Taniki, Ryosuke; Masuda, Asuna; Honma, Itaru; Akutagawa, Tomoyuki

    2016-10-01

    We studied the electronic and structural properties of electron-deficient anthraquinone (AQ) derivatives, Me4N4AQ and TCNAQ, and investigated their charge-discharge properties in lithium ion batteries along with those of AQ. Cyclic voltammogram, X-ray structure analysis and theoretical calculations revealed that these three acceptors have different features, such as different electron-accepting properties with different reduction processes and lithium coordination abilities, and different packing arrangements with different intermolecular interactions. These differences greatly affect the charge-discharge properties of lithium ion batteries that use these compounds as cathode materials. Among these compounds, Me4N4AQ showed a high charge/discharge voltage (2.9-2.5 V) with high cyclability (>65% of the theoretical capacity after 30 cycles; no decrease after 15 cycles). These results provide insight into more in-depth design principles for lithium ion batteries using AQ derivatives as cathodic materials.

  12. Chemistry and electrochemistry of composite LiFePO4 materials for secondary lithium batteries

    NASA Astrophysics Data System (ADS)

    Franger, S.; Benoit, C.; Bourbon, C.; Le Cras, F.

    2006-05-01

    In this paper, we report some practical data concerning the electrochemical behaviour of composite lithium iron phosphates, at higher rates of charge discharge, at lower operating temperatures and during long cycle life tests. These results were collected on composite LiFePO4 powders (whose submicrometer particles were coated by carbon or boron-based wraps), all obtained from optimized syntheses using mechanochemical activation of an iron (II) precursor as main starting material.

  13. Crystal chemistry and electronic properties of the n=2 Ruddlesden-Popper manganates: unconventional CMR materials

    SciTech Connect

    Battle, P.D.; Green, M.A.; Millburn, J.E.; Spring, L.E.; Vente, J.F.; Blundell, S.J.; Singleton, J.; Cox, D.E.; Radaelli, P.G.

    1996-12-31

    The crystallography and electronic properties of the Ln[sub 2- x]Sr[sub 1+x]Mn[sub 2]O[sub 7] manganese oxides adopting the n=2 Ruddlesden-Popper (RP) structure are discussed, focusing on the structural phase diagrams and electronic properties in the vicinity of the Mn +3.5 oxidation state and in particular the ease of synthesis of single phases of these materials.

  14. Insights into microstructure and chemistry of active fiber core material produced by the granulated silica method

    NASA Astrophysics Data System (ADS)

    Najafi, H.; Etissa, D.; Romano, V.

    2014-05-01

    The production of special fibers relies on new methods and materials to incorporate new functionalities into optical fibers by virtues of dopants and structure. In particular, the granulated silica method allows to rapidly produce active fibers with high dopant content and with virtually any microstructure. The implementation of this production method requires a multitude of process steps at various temperatures and temperature gradients that can significantly influence the optical properties of the produced preforms and fibers. To better understand and optimize the processes of active material production and fiber drawing parameters we have done a thorough analysis of microstructure, phase development, crystallinity and chemical mapping of active fiber cores produced by a combination of sol-gel process and granulated silica method with and without employment of a CO2 laser treatment. The microstructure of fibers have been analyzed with a diverse suite of techniques in Transmission Electron Microscopy (TEM), revealing formation of various silica polymorphs and distribution of active elements (i.e. Yb and P) into the core structure. Our results show the presence of another polymorph of silica with low crystallinity dispersed in the main amorphous polymorph (i.e. quartz). We conclude that in spite of importance of homogeneous distribution of Yb and P into the core, the formation of various silica polymorphs resulting from materials processing has to be considered.

  15. Isotope abundances of solar coronal material derived from solar energetic particle measurements

    NASA Technical Reports Server (NTRS)

    Mewaldt, R. A.; Stone, E. C.

    1989-01-01

    Coronal isotopic abundances for the elements He, C, N, O, Ne, and Mg are derived from previously published measurements of the isotopic composition of solar energetic particles by first measuring, and then correcting for, the charge-to-mass-dependent fractionation due to solar flare acceleration and propagation processes. The resulting coronal composition generally agrees with that of other samples of solar system material, but the previously noted difference between the solar flare and solar wind Ne-22/Ne-20 ratios remains unresolved.

  16. Accuracy of the domain method for the material derivative approach to shape design sensitivities

    NASA Technical Reports Server (NTRS)

    Yang, R. J.; Botkin, M. E.

    1987-01-01

    Numerical accuracy for the boundary and domain methods of the material derivative approach to shape design sensitivities is investigated through the use of mesh refinement. The results show that the domain method is generally more accurate than the boundary method, using the finite element technique. It is also shown that the domain method is equivalent, under certain assumptions, to the implicit differentiation approach not only theoretically but also numerically.

  17. Saccharin Derivative Synthesis via [1,3] Thermal Sigmatropic Rearrangement: A Multistep Organic Chemistry Experiment for Undergraduate Students

    ERIC Educational Resources Information Center

    Fonseca, Custódia S. C.

    2016-01-01

    Saccharin (1,2-benzisothiazole-3-one 1,1-dioxide) is an artificial sweetener used in the food industry. It is a cheap and easily available organic compound that may be used in organic chemistry laboratory classes for the synthesis of related heterocyclic compounds and as a derivatizing agent. In this work, saccharin is used as a starting material…

  18. Saccharin Derivative Synthesis via [1,3] Thermal Sigmatropic Rearrangement: A Multistep Organic Chemistry Experiment for Undergraduate Students

    ERIC Educational Resources Information Center

    Fonseca, Custódia S. C.

    2016-01-01

    Saccharin (1,2-benzisothiazole-3-one 1,1-dioxide) is an artificial sweetener used in the food industry. It is a cheap and easily available organic compound that may be used in organic chemistry laboratory classes for the synthesis of related heterocyclic compounds and as a derivatizing agent. In this work, saccharin is used as a starting material…

  19. Polysaccharide-derived mesoporous materials (Starbon®) for sustainable separation of complex mixtures.

    PubMed

    Zuin, Vânia G; Budarin, Vitaliy L; De Bruyn, Mario; Shuttleworth, Peter S; Hunt, Andrew J; Pluciennik, Camille; Borisova, Aleksandra; Dodson, Jennifer; Parker, Helen L; Clark, James H

    2017-09-21

    The recovery and separation of high value and low volume extractives are a considerable challenge for the commercial realisation of zero-waste biorefineries. Using solid-phase extractions (SPE) based on sustainable sorbents is a promising method to enable efficient, green and selective separation of these complex extractive mixtures. Mesoporous carbonaceous solids derived from renewable polysaccharides are ideal stationary phases due to their tuneable functionality and surface structure. In this study, the structure-separation relationships of thirteen polysaccharide-derived mesoporous materials and two modified types as sorbents for ten naturally-occurring bioactive phenolic compounds were investigated. For the first time, a comprehensive statistical analysis of the key molecular and surface properties influencing the recovery of these species was carried out. The obtained results show the possibility of developing tailored materials for purification, separation or extraction, depending on the molecular composition of the analyte. The wide versatility and application span of these polysaccharide-derived mesoporous materials offer new sustainable and inexpensive alternatives to traditional silica-based stationary phases.

  20. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Presents chemistry experiments, laboratory procedures, demonstrations, and classroom materials/activities. These include: experiments on colloids, processing of uranium ore, action of heat on carbonates; color test for phenols and aromatic amines; solvent properties of non-electrolytes; stereoscopic applications/methods; a valency balance;…

  1. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Presents chemistry experiments, laboratory procedures, demonstrations, teaching suggestions, and classroom materials/activities. These include: game for teaching ionic formulas; method for balancing equations; description of useful redox series; computer programs (with listings) for water electrolysis simulation and for determining chemical…

  2. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Presents chemistry experiments, laboratory procedures, demonstrations, teaching suggestions, and classroom materials/activities. These include: game for teaching ionic formulas; method for balancing equations; description of useful redox series; computer programs (with listings) for water electrolysis simulation and for determining chemical…

  3. Chemistry Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Presents chemistry experiments, laboratory procedures, demonstrations, and classroom materials/activities. These include: experiments on colloids, processing of uranium ore, action of heat on carbonates; color test for phenols and aromatic amines; solvent properties of non-electrolytes; stereoscopic applications/methods; a valency balance;…

  4. [Corrosion behaviour, metal release and biocompatibility of implant materials coated by TiO2-sol gel chemistry].

    PubMed

    Hoffmann, B; Kokott, A; Shafranska, O; Detsch, R; Winter, S; Eisenbarth, E; Peters, K; Breme, J; Kirkpatrick, C J; Ziegler, G

    2005-10-01

    Alloys based on titanium or cobalt have been used as implant materials for decades with good success. Because of their natural oxide layer these alloys reveal good corrosion behaviour. In contact with physiological solution metal release takes place, which can cause inflammation. Coatings can improve the corrosion behaviour. In this study Ti6Al4V and Co28Cr6Mo alloys, which are frequently used as implant materials, were tested. Polished discs of these alloys and polished discs, which were coated with TiO2-layers by sol-gel chemistry, were compared regarding their corrosion behaviour and metal ion releasing. The releasing of Al, V, Ti, Co, Cr and Mo was quantified by ICP-MS analysis. The TiO2-coating reduced the release of all ions except of the Al-ion. Both alloys showed a deviating kinetic of ion releasing. In addition, cell response (cell vitality, cell proliferation, endothelial marker CD31 and actin allocation) of osteoblasts and endothelial cells were investigated.

  5. Development of a Core-Course for College Science Majors Combining Material from Introductory Courses in Biology, Chemistry, and Physics-Phase II. Final Report.

    ERIC Educational Resources Information Center

    Pickar, Arnold D.

    Reported is the second phase of the development of a two-year college core science course for science majors. Materials were combined from introductory college courses in biology, chemistry, and physics. A revised lecture and laboratory syllabus was prepared incorporating improvements suggested after a pilot study of the first year course.…

  6. The Mole as an Explanatory Device: How Do You Know a Mole if You See One? A Manual for Chemistry Students. Sample Teaching Materials: The Explanatory Modes Project.

    ERIC Educational Resources Information Center

    Roberts, Douglas A.

    This booklet is designed to supplement the study of introductory chemistry. It deals particularly with the mole concept but also includes ideas for analyzing the kinds of statements that appear in all science textbooks and scientific writing. The material in the booklet should be studied after the completion of an introductory textbook study of…

  7. Method and apparatus for analyzing the internal chemistry and compositional variations of materials and devices

    DOEpatents

    Kazmerski, L.L.

    1985-04-30

    A method and apparatus is disclosed for obtaining and mapping chemical compositional data for solid devices. It includes a SIMS mass analyzer or similar system capable of being rastered over a surface of the solid to sample the material at a pattern of selected points, as the surface is being eroded away by sputtering or a similar process. The data for each point sampled in a volume of the solid is digitally processed and indexed by element or molecule type, exact spacial location within the volume, and the concentration levels of the detected element or molecule types. This data can then be recalled and displayed for any desired planar view in the volume.

  8. Method and apparatus for analyzing the internal chemistry and compositional variations of materials and devices

    DOEpatents

    Kazmerski, Lawrence L.

    1989-01-01

    A method and apparatus is disclosed for obtaining and mapping chemical compositional data for solid devices. It includes a SIMS mass analyzer or similar system capable of being rastered over a surface of the solid to sample the material at a pattern of selected points, as the surface is being eroded away by sputtering or a similar process. The data for each point sampled in a volume of the solid is digitally processed and indexed by element or molecule type, exact spacial location within the volume, and the concentration levels of the detected element or molecule types. This data can then be recalled and displayed for any desired planar view in the volume.

  9. Contrasting the material chemistry of Cu2ZnSnSe4 and Cu2ZnSnS(4-x)Sex

    DOE PAGES

    Aguiar, Jeffery A.; Patel, Maulik; Aoki, Toshihiro; ...

    2016-02-02

    Earth-abundant sustainable inorganic thin-film solar cells, independent of precious elements, pivot on a marginal material phase space targeting specific compounds. Advanced materials characterization efforts are necessary to expose the roles of microstructure, chemistry, and interfaces. Here, the earth-abundant solar cell device, Cu2ZnSnS(4-x)Sex, is reported, which shows a high abundance of secondary phases compared to similarly grown Cu2ZnSnSe4.

  10. Environmental Degradation of Materials: Surface Chemistry Related to Stress Corrosion Cracking

    NASA Technical Reports Server (NTRS)

    Schwarz, J. A.

    1985-01-01

    Parallel experiments have been performed in order to develop a comprehensive model for stress cracking (SCC) in structural materials. The central objective is to determine the relationship between the activity and selectivity of the microstructure of structural materials to their dissolution kinetics and experimentally measured SCC kinetics. Zinc was chosen as a prototype metal system. The SCC behavior of two oriented single-crystal disks of zinc in a chromic oxide/sodium sulfate solution (Palmerton solution) were determined. It was found that: (1) the dissolution rate is strongly (hkil)-dependent and proportional to the exposure time in the aggressive environment; and (2) a specific slip system is selectively active to dissolution under applied stress and this slip line controls crack initiation and propagation. As a precursor to potential microgrvity experiments, electrophoretic mobility measurements of zinc particles were obtained in solutions of sodium sulfate (0.0033 M) with concentrations of dissolved oxygen from 2 to 8 ppm. The equilibrium distribution of exposed oriented planes as well as their correlation will determine the particle mobility.

  11. Environmental Degradation of Materials: Surface Chemistry Related to Stress Corrosion Cracking

    NASA Technical Reports Server (NTRS)

    Schwarz, J. A.

    1985-01-01

    Parallel experiments have been performed in order to develop a comprehensive model for stress cracking (SCC) in structural materials. The central objective is to determine the relationship between the activity and selectivity of the microstructure of structural materials to their dissolution kinetics and experimentally measured SCC kinetics. Zinc was chosen as a prototype metal system. The SCC behavior of two oriented single-crystal disks of zinc in a chromic oxide/sodium sulfate solution (Palmerton solution) were determined. It was found that: (1) the dissolution rate is strongly (hkil)-dependent and proportional to the exposure time in the aggressive environment; and (2) a specific slip system is selectively active to dissolution under applied stress and this slip line controls crack initiation and propagation. As a precursor to potential microgrvity experiments, electrophoretic mobility measurements of zinc particles were obtained in solutions of sodium sulfate (0.0033 M) with concentrations of dissolved oxygen from 2 to 8 ppm. The equilibrium distribution of exposed oriented planes as well as their correlation will determine the particle mobility.

  12. Laser-shocked energetic materials with metal additives: evaluation of chemistry and detonation performance.

    PubMed

    Gottfried, Jennifer L; Bukowski, Eric J

    2017-01-20

    A focused, nanosecond-pulsed laser has been used to ablate, atomize, ionize, and excite milligram quantities of metal-doped energetic materials that undergo exothermic reactions in the laser-induced plasma. The subsequent shock wave expansion in the air above the sample has been monitored using high-speed schlieren imaging in a recently developed technique, laser-induced air shock from energetic materials (LASEM). The method enables the estimation of detonation velocities based on the measured laser-induced air-shock velocities and has previously been demonstrated for organic military explosives. Here, the LASEM technique has been extended to explosive formulations with metal additives. A comparison of the measured laser-induced air-shock velocities for TNT, RDX, DNTF, and LLM-172 doped with Al or B to the detonation velocities predicted by the thermochemical code CHEETAH for inert or active metal participation demonstrates that LASEM has potential for predicting the early time (<10  μs) participation of metal additives in detonation events. The LASEM results show that while Al is mostly inert at early times in the detonation event (confirmed from large-scale detonation testing), B is active-and reducing the amount of hydrogen present during the early chemical reactions increases the resulting estimated detonation velocities.

  13. Antioxidant Chemistry of Graphene-Based Materials and its Role in Oxidation Protection Technology

    PubMed Central

    Qiu, Yang; Wang, Zhongying; Owens, Alisa C.E.; Kulaots, Indrek; Chen, Yantao; Kane, Agnes B.; Hurt, Robert H.

    2015-01-01

    Two-dimensional nanomaterials have potential as a new class of antioxidants that combine physical barrier function with ultrahigh surface area for free radical scavenging. This work presents the first measurements of the chemical reactivities of graphene-based materials toward a set of model free radicals and reactive oxygen species using electron paramagnetic resonance spectroscopy (EPR) and sacrificial dye protection assays. Graphene-based materials are shown to protect a variety of molecular targets from oxidation by these species, and to be highly effective as hydroxyl-radical scavengers. When hydroxyl radical is produced photolytically, the overall antioxidant effect is a combination of preventative antioxidant activity (UV absorption) and ·OH radical scavenging. Few-layer graphene is more active than monolayer graphene oxide, despite its lower surface area, which indicates that the primary scavenging sites are associated with the sp2-carbon network rather than oxygen-containing functional groups. To explain this trend, we propose that GO is a weak hydrogen donor, due to the non-phenolic nature of most OH groups on GO, which reside at basal sp3-carbon sites that do not allow for radical resonance stabilization following hydrogen donation. As an example application of graphene antioxidant behavior, we show that encapsulation of TiO2 nanoparticles in graphene nanosacks reduces undesired photo-oxidative damage to nearby organic target molecules, which suggests graphene encapsulation as a new approach to managing adverse environmental or health impacts of redox-active nanomaterials. PMID:25157875

  14. Antioxidant chemistry of graphene-based materials and its role in oxidation protection technology.

    PubMed

    Qiu, Yang; Wang, Zhongying; Owens, Alisa C E; Kulaots, Indrek; Chen, Yantao; Kane, Agnes B; Hurt, Robert H

    2014-10-21

    Two-dimensional nanomaterials have potential as a new class of antioxidants that combine physical barrier function with ultrahigh surface area for free radical scavenging. This work presents the first measurements of the chemical reactivities of graphene-based materials toward a set of model free radicals and reactive oxygen species using electron paramagnetic resonance spectroscopy (EPR) and sacrificial dye protection assays. Graphene-based materials are shown to protect a variety of molecular targets from oxidation by these species, and to be highly effective as hydroxyl-radical scavengers. When the hydroxyl radical is produced photolytically, the overall antioxidant effect is a combination of preventative antioxidant activity (UV absorption) and ˙OH radical scavenging. Few-layer graphene is more active than monolayer graphene oxide, despite its lower surface area, which indicates that the primary scavenging sites are associated with the sp(2)-carbon network rather than oxygen-containing functional groups. To explain this trend, we propose that GO is a weak hydrogen donor, due to the non-phenolic nature of most OH groups on GO, which reside at basal sp(3)-carbon sites that do not allow for radical resonance stabilization following hydrogen donation. As an example application of graphene antioxidant behavior, we show that encapsulation of TiO2 nanoparticles in graphene nanosacks reduces undesired photo-oxidative damage to nearby organic target molecules, which suggests graphene encapsulation as a new approach to managing adverse environmental or health impacts of redox-active nanomaterials.

  15. Lignocellulosic Biomass Derived Functional Materials: Synthesis and Applications in Biomedical Engineering.

    PubMed

    Zhang, Lei; Peng, Xinwen; Zhong, Linxin; Chua, Weitian; Xiang, Zhihua; Sun, Runcang

    2017-09-18

    The pertinent issue of resources shortage arising from global climate change in the recent years has accentuated the importance of materials that are environmental friendly. Despite the merits of current material like cellulose as the most abundant natural polysaccharide on earth, the incorporation of lignocellulosic biomass has the potential to value-add the recent development of cellulose-derivatives in drug delivery systems. Lignocellulosic biomass, with a hierarchical structure, comprised of cellulose, hemicellulose and lignin. As an excellent substrate that is renewable, biodegradable, biocompatible and chemically accessible for modified materials, lignocellulosic biomass sets forth a myriad of applications. To date, materials derived from lignocellulosic biomass have been extensively explored for new technological development and applications, such as biomedical, green electronics and energy products. In this review, chemical constituents of lignocellulosic biomass are first discussed before we critically examine the potential alternatives in the field of biomedical application. In addition, the pretreatment methods for extracting cellulose, hemicellulose and lignin from lignocellulosic biomass as well as their biological applications including drug delivery, biosensor, tissue engineering etc will be reviewed. It is anticipated there will be an increasing interest and research findings in cellulose, hemicellulose and lignin from natural resources, which help provide important directions for the development in biomedical applications. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  16. Green Chemistry and Education.

    ERIC Educational Resources Information Center

    Hjeresen, Dennis L.; Schutt, David L.; Boese, Janet M.

    2000-01-01

    Many students today are profoundly interested in the sustainability of their world. Introduces Green Chemistry and its principles with teaching materials. Green Chemistry is the use of chemistry for pollution prevention and the design of chemical products and processes that are environmentally benign. (ASK)

  17. Green Chemistry and Education.

    ERIC Educational Resources Information Center

    Hjeresen, Dennis L.; Schutt, David L.; Boese, Janet M.

    2000-01-01

    Many students today are profoundly interested in the sustainability of their world. Introduces Green Chemistry and its principles with teaching materials. Green Chemistry is the use of chemistry for pollution prevention and the design of chemical products and processes that are environmentally benign. (ASK)

  18. The Redox Chemistry and Chemical Biology of H2S, Hydropersulfides and Derived Species: Implications to Their Possible Biological Activity and Utility

    PubMed Central

    Ono, Katsuhiko; Akaike, Takaake; Sawa, Tomohiro; Kumagai, Yoshito; Wink, David A.; Tantillo, Dean J.; Hobbs, Adrian J.; Nagy, Peter; Xian, Ming; Lin, Joseph; Fukuto, Jon M.

    2014-01-01

    Hydrogen sulfide (H2S) is an endogenously generated and putative signaling/effector molecule. In spite of its numerous reported functions, the chemistry by which it elicits its functions is not understood. Moreover, recent studies allude to the existence of other sulfur species besides H2S that may play critical physiological roles. Herein, the basic chemical biology of H2S as well as other related or derived species is discussed and reviewed. A particular focus of this review are the per- and poly-sulfides which are likely in equilibrium with free H2S and which may be important biological effectors themselves. PMID:25229186

  19. Synthesis of triple-bond-containing 1-hydroxy-1,1-bisphosphonic acid derivatives to be used as precursors in "click" chemistry: two examples.

    PubMed

    Turhanen, Petri A

    2014-07-03

    The synthesis of novel (ω-alkynyl-1-hydroxy-1,1-diyl)bisphosphonic acid tetramethyl esters (1a-c), their P,P'-dimethyl esters (2a-c), and two trimethyl ester derivatives (3a and 3b) is reported. The prepared compounds can be attached to many kinds of molecules containing azide (-N3) functionalities using a "click" chemistry approach. As an example, bisphosphonate trimethyl ester 3a and P,P'-dimethyl ester 2b were attached to triethylene glycol to form triethylene glycol-bisphosphonate conjugates 4 and 5 as model compounds for further studies in, for example, nanoparticle targeting.

  20. Physical properties and biocompatibility of UHMWPE-derived materials modified by synchrotron radiation.

    PubMed

    Bykova, Iu; Weinhardt, V; Kashkarova, A; Lebedev, S; Baumbach, T; Pichugin, V; Zaitsev, K; Khlusov, I

    2014-08-01

    The applications of synchrotron radiation (SR) in medical imaging have become of great use, particularly in angiography, bronchography, mammography, computed tomography, and X-ray microscopy. Thanks to recently developed phase contrast imaging techniques non-destructive preclinical testing of low absorbing materials such as polymers has become possible. The focus of the present work is characterization and examination of UHMWPE-derived materials widely used in medicine, before and after their exposure to SR during such testing. Physical properties, such as wettability, surface energy, IR-spectroscopy, roughness, optical microscopy, microhardness measurements of UHMWPE samples were studied before and after SR. The relationship between a growth of UHMWPE surface hydrophilicity after SR and surface colonization by stromal cells was studied in vitro. Obtained results demonstrate that SR may be used as prospective direction to examine bulk (porous) structure of polymer materials and/or to modify polymer surface and volume for tissue engineering.

  1. Recent aspects of self-oscillating polymeric materials: designing self-oscillating polymers coupled with supramolecular chemistry and ionic liquid science.

    PubMed

    Ueki, Takeshi; Yoshida, Ryo

    2014-06-14

    Herein, we summarise the recent developments in self-oscillating polymeric materials based on the concepts of supramolecular chemistry, where aggregates of molecular building blocks with non-covalent bonds evolve the temporal or spatiotemporal structure. By utilising the rhythmic oscillation of the association/dissociation of molecular aggregates coupled with the redox oscillation by the BZ reaction, novel soft materials that express similar functions as those of living matter will be achieved. Further, from the viewpoint of materials science, our recent approach to prepare self-oscillating materials that operate long-term under mild conditions will be introduced.

  2. Processing and Material Characterization of Continuous Basalt Fiber Reinforced Ceramic Matrix Composites Using Polymer Derived Ceramics.

    NASA Technical Reports Server (NTRS)

    Cox, Sarah B.

    2014-01-01

    The need for high performance vehicles in the aerospace industry requires materials which can withstand high loads and high temperatures. New developments in launch pads and infrastructure must also be made to handle this intense environment with lightweight, reusable, structural materials. By using more functional materials, better performance can be seen in the launch environment, and launch vehicle designs which have not been previously used can be considered. The development of high temperature structural composite materials has been very limited due to the high cost of the materials and the processing needed. Polymer matrix composites can be used for temperatures up to 260C. Ceramics can take much higher temperatures, but they are difficult to produce and form in bulk volumes. Polymer Derived Ceramics (PDCs) begin as a polymer matrix, allowing a shape to be formed and cured and then to be pyrolized in order to obtain a ceramic with the associated thermal and mechanical properties. The use of basalt in structural and high temperature applications has been under development for over 50 years, yet there has been little published research on the incorporation of basalt fibers as a reinforcement in the composites. In this study, continuous basalt fiber reinforced PDCs have been fabricated and tested for the applicability of this composite system as a high temperature structural composite material. The oxyacetylene torch testing and three point bend testing have been performed on test panels and the test results are presented.

  3. Structure and bioactivity studies of new polysiloxane-derived materials for orthopedic applications

    NASA Astrophysics Data System (ADS)

    Paluszkiewicz, Czesława; Gumuła, Teresa; Podporska, Joanna; Błażewicz, Marta

    2006-07-01

    The aim of this work was to examine the structure of new calcium silicate bioactive ceramic implant material for bone surgery applications. The bioceramic material was obtained by thermal treatment of active fillers-containing organosilicon polymer precursor. Different ceramic active fillers, namely Ca(OH) 2, CaCO 3, Na 2HPO 4 and SiO 2 powders were used. The phase composition of ceramic samples obtained by thermal transformation of active fillers containing polysiloxane was investigated. Morphology and structure of ceramic phases were characterized by means of scanning electron microscopy (SEM) with EDS point analysis, FTIR spectroscopy and XRD analysis. It was found that thermal treatment of active fillers-containing organosilicon precursor lead to the formation of wollastonite-containing ceramic material. This ceramic material showed bioactivity in 'in vitro' conditions studied by immersing the samples in simulated body fluid (SBF). The surface of wollastonite-containing ceramic before and after immersion in SBF was analysed. It can be concluded that this kind of ceramic material may be useful as bone substitute. FTIR spectroscopy is an adequate device for the determination of such derived materials structure.

  4. Boosting electrical conductivity in a gel-derived material by nanostructuring with trace carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Canevet, David; Pérez Del Pino, Angel; Amabilino, David B.; Sallé, Marc

    2011-07-01

    An organogelator with two distinct π-functional units is able to incorporate carbon nanotubes into its mesh of fibres in the gel state. The morphology of the material derived from this nanocomposite after evaporation of the solvent is a complex mesh of fibres which is clearly different from the pure gelator. This feature indicates a role of the nanotubes in assisting the formation of a fibre structure in the gel thanks to their interaction with the pyrene units in the organogelator. The nanocomposite conducts electricity once the p-type gelator is doped with iodine vapour. The change in morphology caused by the carbon material increases the conductivity of the material compared with the purely organic conducting system. It is remarkable that this improvement in the physical property is caused by an extremely small proportion of the carbon material (only present at a ratio of 0.1% w/w). The practically unique properties of TTF unit allow measurements with both doped and undoped materials with conducting atomic force microscopy which have demonstrated that the carbon nanotubes are not directly responsible for the increased conductivity.An organogelator with two distinct π-functional units is able to incorporate carbon nanotubes into its mesh of fibres in the gel state. The morphology of the material derived from this nanocomposite after evaporation of the solvent is a complex mesh of fibres which is clearly different from the pure gelator. This feature indicates a role of the nanotubes in assisting the formation of a fibre structure in the gel thanks to their interaction with the pyrene units in the organogelator. The nanocomposite conducts electricity once the p-type gelator is doped with iodine vapour. The change in morphology caused by the carbon material increases the conductivity of the material compared with the purely organic conducting system. It is remarkable that this improvement in the physical property is caused by an extremely small proportion of the

  5. 2012 Gordon Research Conference on Graphitic Carbon Materials, Chemistry and Physics of - Formal Schedule and Speaker/Poster Program

    SciTech Connect

    Fertig, Herbert A.

    2012-06-22

    The Gordon Research Conference on GRAPHITIC CARBON MATERIALS, CHEMISTRY AND PHYSICS OF was held at the Davidson College, Davidson, North Carolina, June 17 – 22, 2012. The Conference was well-attended with 95 participants (attendees list attached). The attendees represented the spectrum of endeavor in this field coming from academia, industry, and government laboratories, both U.S. and foreign scientists, senior researchers, young investigators, and students. Of the 95 attendees, 41 voluntarily responded to a general inquiry regarding ethnicity which appears on our registration forms. Of the 41 respondents, 49% were Minorities – 5% Hispanic, 44% Asian and 0% African American. Approximately 2% of the participants at the 2012 meeting were women. In designing the formal speakers program, emphasis was placed on current unpublished research and discussion of the future target areas in this field. There was a conscious effort to stimulate lively discussion about the key issues in the field today. Time for formal presentations was limited in the interest of group discussions. In order that more scientists could communicate their most recent results, poster presentation time was scheduled. Attached is a copy of the formal schedule and speaker program and the poster program. In addition to these formal interactions, "free time" was scheduled to allow informal discussions. Such discussions are fostering new collaborations and joint efforts in the field. Carbon materials play an extremely important role in our society. They not only constitute the largest supply of energy we use today (i.e., coal) but also are the bases of many important technologies ranging from pencils, adsorbents, and metal strengtheners, to batteries and many others. Recent studies on graphitic carbon, including fullerenes, carbon nanotubes, and graphene, have further revealed novel optical and electrical properties, making it possible to use them for new applications in renewable energy as well as

  6. Antioxidant chemistry of graphene-based materials and its role in oxidation protection technology

    NASA Astrophysics Data System (ADS)

    Qiu, Yang; Wang, Zhongying; Owens, Alisa C. E.; Kulaots, Indrek; Chen, Yantao; Kane, Agnes B.; Hurt, Robert H.

    2014-09-01

    Two-dimensional nanomaterials have potential as a new class of antioxidants that combine physical barrier function with ultrahigh surface area for free radical scavenging. This work presents the first measurements of the chemical reactivities of graphene-based materials toward a set of model free radicals and reactive oxygen species using electron paramagnetic resonance spectroscopy (EPR) and sacrificial dye protection assays. Graphene-based materials are shown to protect a variety of molecular targets from oxidation by these species, and to be highly effective as hydroxyl-radical scavengers. When the hydroxyl radical is produced photolytically, the overall antioxidant effect is a combination of preventative antioxidant activity (UV absorption) and &z.rad;OH radical scavenging. Few-layer graphene is more active than monolayer graphene oxide, despite its lower surface area, which indicates that the primary scavenging sites are associated with the sp2-carbon network rather than oxygen-containing functional groups. To explain this trend, we propose that GO is a weak hydrogen donor, due to the non-phenolic nature of most OH groups on GO, which reside at basal sp3-carbon sites that do not allow for radical resonance stabilization following hydrogen donation. As an example application of graphene antioxidant behavior, we show that encapsulation of TiO2 nanoparticles in graphene nanosacks reduces undesired photo-oxidative damage to nearby organic target molecules, which suggests graphene encapsulation as a new approach to managing adverse environmental or health impacts of redox-active nanomaterials.Two-dimensional nanomaterials have potential as a new class of antioxidants that combine physical barrier function with ultrahigh surface area for free radical scavenging. This work presents the first measurements of the chemical reactivities of graphene-based materials toward a set of model free radicals and reactive oxygen species using electron paramagnetic resonance

  7. Chemistry Based on Renewable Raw Materials: Perspectives for a Sugar Cane-Based Biorefinery

    PubMed Central

    Villela Filho, Murillo; Araujo, Carlos; Bonfá, Alfredo; Porto, Weber

    2011-01-01

    Carbohydrates are nowadays a very competitive feedstock for the chemical industry because their availability is compatible with world-scale chemical production and their price, based on the carbon content, is comparable to that of petrochemicals. At the same time, demand is rising for biobased products. Brazilian sugar cane is a competitive feedstock source that is opening the door to a wide range of bio-based products. This essay begins with the importance of the feedstock for the chemical industry and discusses developments in sugar cane processing that lead to low cost feedstocks. Thus, sugar cane enables a new chemical industry, as it delivers a competitive raw material and a source of energy. As a result, sugar mills are being transformed into sustainable biorefineries that fully exploit the potential of sugar cane. PMID:21637329

  8. in-situ chemistry mapping of hydrogen storage materials by neutron diffraction

    SciTech Connect

    Payzant, E Andrew; Bowman Jr, Robert C; Johnson, Terry A; Jorgensen, Scott W

    2013-01-01

    Neutron diffraction was used to nondestructively study the microstructures for two hydrogen storage media systems. In the first case, sodium alanate based hydrogen storage is a vehicle-scale candidate system developed by Sandia/GM. Neutron scattering was used to determine the distribution of phases in the storage media at different hydrogen loading levels, to help understand the absorption/desorption of hydrogen in large-scale systems. This study also included a 3D neutron tomographic study of the microstructure. In the second case, tin-doped lanthanum nickel alloys have been studied at JPL for space-based applications, for which the gradual degradation of the material due to segregation and disproportionation of phases is a known problem. A regenerative process developed to restore the storage properties of these alloys was studied, using in-situ neutron diffraction to relate the microstructure to the thermodynamic simulations.

  9. Impact of fluorine based reactive chemistry on structure and properties of high moment magnetic material

    SciTech Connect

    Yang, Xiaoyu Chen, Lifan; Han, Hongmei; Fu, Lianfeng; Sun, Ming; Liu, Feng; Zhang, Jinqiu

    2014-05-07

    The impact of the fluorine-based reactive ion etch (RIE) process on the structural, electrical, and magnetic properties of NiFe and CoNiFe-plated materials was investigated. Several techniques, including X-ray fluorescence, 4-point-probe, BH looper, transmission electron microscopy (TEM), and electron energy loss spectroscopy (EELS), were utilized to characterize both bulk film properties such as thickness, average composition, Rs, ρ, Bs, Ms, and surface magnetic “dead” layers' properties such as thickness and element concentration. Experimental data showed that the majority of Rs and Bs changes of these bulk films were due to thickness reduction during exposure to the RIE process. ρ and Ms change after taking thickness reduction into account were negligible. The composition of the bulk films, which were not sensitive to surface magnetic dead layers with nano-meter scale, showed minimum change as well. It was found by TEM and EELS analysis that although both before and after RIE there were magnetic dead layers on the top surface of these materials, the thickness and element concentration of the layers were quite different. Prior to RIE, dead layer was actually native oxidation layers (about 2 nm thick), while after RIE dead layer consisted of two sub-layers that were about 6 nm thick in total. Sub-layer on the top was native oxidation layer, while the bottom layer was RIE “damaged” layer with very high fluorine concentration. Two in-situ RIE approaches were also proposed and tested to remove such damaged sub-layers.

  10. Chemistry Experiments

    NASA Technical Reports Server (NTRS)

    Brasseur, Guy; Remsberg, Ellis; Purcell, Patrick; Bhatt, Praful; Sage, Karen H.; Brown, Donald E.; Scott, Courtney J.; Ko, Malcolm K. W.; Tie, Xue-Xi; Huang, Theresa

    1999-01-01

    The purpose of the chemistry component of the model comparison is to assess to what extent differences in the formulation of chemical processes explain the variance between model results. Observed concentrations of chemical compounds are used to estimate to what degree the various models represent realistic situations. For readability, the materials for the chemistry experiment are reported in three separate sections. This section discussed the data used to evaluate the models in their simulation of the source gases and the Nitrogen compounds (NO(y)) and Chlorine compounds (Cl(y)) species.

  11. Chemistry Experiments

    NASA Technical Reports Server (NTRS)

    Brasseur, Guy; Remsberg, Ellis; Purcell, Patrick; Bhatt, Praful; Sage, Karen H.; Brown, Donald E.; Scott, Courtney J.; Ko, Malcolm K. W.; Tie, Xue-Xi; Huang, Theresa

    1999-01-01

    The purpose of the chemistry component of the model comparison is to assess to what extent differences in the formulation of chemical processes explain the variance between model results. Observed concentrations of chemical compounds are used to estimate to what degree the various models represent realistic situations. For readability, the materials for the chemistry experiment are reported in three separate sections. This section discussed the data used to evaluate the models in their simulation of the source gases and the Nitrogen compounds (NO(y)) and Chlorine compounds (Cl(y)) species.

  12. Theoretical and Materials Chemistry of Some Group III and V Elements

    NASA Astrophysics Data System (ADS)

    Glass, John Arthur, Jr.

    The theoretical and material aspects of some group III and V compounds have been investigated. Phosphaborane clusters were investigated by modified neglect of differential overlap semi-empirical molecular orbital calculations (MNDO -SCF) to better understand important structural, electronic, and thermodynamic properties of these experimentally difficult species. The structural, thermodynamic and electronic properties of 111 phosphapentaborane cluster compounds have been calculated via MNDO-SCF. The geometry-optimized, minimum energy structures for all of the known and structurally characterized phosphaborane systems have been calculated. In each case, exceptionally good agreement was observed between the experimentally determined and the calculated structural parameters. Calculations for five classes of phosphapentaborane clusters have been completed and have been related to experimentally proposed structural types. Predictions concerning structural and chemical reactivities for unknown and known phosphapentaborane compounds have been made based on these MO calculations. Production of important thin film materials was discussed relative to chemical vapor deposition (CVD). Advantages of CVD over older thermodynamic deposition techniques were described. The CVD process has been briefly reviewed through seven primary steps. The importance of new source materials which meet stringent industrial requirements have been detailed relative to environmental, occupational safety, and contaminations considerations. Thin films of pure aluminum, aluminum boride and aluminum oxide have been prepared from the chemical vapor deposition (CVD) of rm Al(BH_4)_3, and rm AlH_2(BH_4) cdot N(CH_3)_3, on both single crystals and thermally sensitive substrates. Films were characterized by EDX, AES, SEM, XRD, and resistivity measurements and ranged in thickness from 500 A to 2 mu m. Each type of film was shown by AES to be compositionally uniform in the bulk sample with only very shallow

  13. Genetic algorithms and genetic programming for multiscale modeling: Applications in materials science and chemistry and advances in scalability

    NASA Astrophysics Data System (ADS)

    Sastry, Kumara Narasimha

    2007-03-01

    Effective and efficient rnultiscale modeling is essential to advance both the science and synthesis in a, wide array of fields such as physics, chemistry, materials science; biology, biotechnology and pharmacology. This study investigates the efficacy and potential of rising genetic algorithms for rnultiscale materials modeling and addresses some of the challenges involved in designing competent algorithms that solve hard problems quickly, reliably and accurately. In particular, this thesis demonstrates the use of genetic algorithms (GAs) and genetic programming (GP) in multiscale modeling with the help of two non-trivial case studies in materials science and chemistry. The first case study explores the utility of genetic programming (GP) in multi-timescaling alloy kinetics simulations. In essence, GP is used to bridge molecular dynamics and kinetic Monte Carlo methods to span orders-of-magnitude in simulation time. Specifically, GP is used to regress symbolically an inline barrier function from a limited set of molecular dynamics simulations to enable kinetic Monte Carlo that simulate seconds of real time. Results on a non-trivial example of vacancy-assisted migration on a surface of a face-centered cubic (fcc) Copper-Cobalt (CuxCo 1-x) alloy show that GP predicts all barriers with 0.1% error from calculations for less than 3% of active configurations, independent of type of potentials used to obtain the learning set of barriers via molecular dynamics. The resulting method enables 2--9 orders-of-magnitude increase in real-time dynamics simulations taking 4--7 orders-of-magnitude less CPU time. The second case study presents the application of multiobjective genetic algorithms (MOGAs) in multiscaling quantum chemistry simulations. Specifically, MOGAs are used to bridge high-level quantum chemistry and semiempirical methods to provide accurate representation of complex molecular excited-state and ground-state behavior. Results on ethylene and benzene---two common

  14. Surface Chemistry and Precursor Material Effects on the Performance of Pyrolyzed Nanofibers as Anodes for Lithium-ion Batteries

    NASA Astrophysics Data System (ADS)

    Loebl, Andrew James

    Next-generation lithium-ion batteries to meet consumer demands and new applications require the development of new electrode materials. Electrospinning of polymers is a simple and effective method to create one-dimensional, self-supporting materials, with no inactive components after pyrolysis. Composites of these nanofibers and high-capacity lithium materials have been demonstrated to possess superior reversible capacity than state-of-the-art commercial anodes. Despite impressive reversible discharge capacities polyacrylonitrile-based composites are not ready for adoption in commercial applications. These materials suffer from irreversible losses of Li to formation on the electrode of the solid electrolyte interphase during the first charge of the cell. This thesis work has taken two approaches to engineer high-performing nanofiber-based electrodes. First, the chemistry at the interface of the electrode and the electrolyte has been changed by depositing new surfaces. Attempts to create a graphitic fiber surface via plasma enhanced chemical vapor deposition did not result in an improvement of the irreversible losses. However, the experiments did demonstrate the growth of large surface area carbon nanowalls on the pyrolyzed electrospun fibers, creating a material which could serve as a substrate in catalysis or as an electrode for composite ultra-capacitors. Additionally, passivation surfaces were deposited by atomic layer deposition and molecular layer deposition. These new surfaces were employed to reduce the irreversible consumption of lithium by moving the charge transfer reaction to the interface of the carbon and the new material. The removal the lithium from the solvent prior to charge transfer limits the irreversible reduction of solvent by metallic lithium. Alumina films grown by atomic layer deposition reduced lithium losses to the solid electrolyte interphase by up to 42% for twenty deposition cycles. This large improvement in irreversible capacity

  15. On the heat flux vector for flowing granular materials--part II: derivation and special cases

    SciTech Connect

    Massoudi, Mehrdad

    2006-09-10

    Heat transfer plays a major role in the processing of many particulate materials. The heat flux vector is commonly modelled by the Fourier's law of heat conduction and for complex materials such as non-linear fluids, porous media, or granular materials, the coefficient of thermal conductivity is generalized by assuming that it would depend on a host of material and kinematical parameters such as temperature, shear rate, porosity or concentration, etc. In Part I, we will give a brief review of the basic equations of thermodynamics and heat transfer to indicate the importance of the modelling of the heat flux vector. We will also discuss the concept of effective thermal conductivity (ETC) in granular and porous media. In Part II, we propose and subsequently derive a properly frame-invariant constitutive relationship for the heat flux vector for a (single phase) flowing granular medium. Standard methods in continuum mechanics such as representation theorems and homogenization techniques are used. It is shown that the heat flux vector in addition to being proportional to the temperature gradient (the Fourier's law), could also depend on the gradient of density (or volume fraction), and D (the symmetric part of the velocity gradient) in an appropriate manner. The emphasis in this paper is on the idea that for complex non-linear materials it is the heat flux vector which should be studied; obtaining or proposing generalized form of the thermal conductivity is not always appropriate or sufficient.

  16. Room-temperature Electrochemical Synthesis of Carbide-derived Carbons and Related Materials

    SciTech Connect

    Gogotsi, Yury

    2015-02-28

    This project addresses room-temperature electrochemical etching as an energy-efficient route to synthesis of 3D nanoporous carbon networks and layered 2D carbons and related structures, as well as provides fundamental understanding of structure and properties of materials produced by this method. Carbide-derived-carbons (CDCs) are a growing class of nanostructured carbon materials with properties that are desirable for many applications, such as electrical energy and gas storage. The structure of these functional materials is tunable by the choice of the starting carbide precursor, synthesis method, and process parameters. Moving from high-temperature synthesis of CDCs through vacuum decomposition above 1400°C and chlorination above 400°C, our studies under the previous DOE BES support led to identification of precursor materials and processing conditions for CDC synthesis at temperatures as low as 200°C, resulting in amorphous and highly reactive porous carbons. We also investigated synthesis of monolithic CDC films from carbide films at 250-1200°C. The results of our early studies provided new insights into CDC formation, led to development of materials for capacitive energy storage, and enabled fundamental understanding of the electrolyte ions confinement in nanoporous carbons.

  17. Boosting electrical conductivity in a gel-derived material by nanostructuring with trace carbon nanotubes.

    PubMed

    Canevet, David; Pérez del Pino, Angel; Amabilino, David B; Sallé, Marc

    2011-07-01

    An organogelator with two distinct π-functional units is able to incorporate carbon nanotubes into its mesh of fibres in the gel state. The morphology of the material derived from this nanocomposite after evaporation of the solvent is a complex mesh of fibres which is clearly different from the pure gelator. This feature indicates a role of the nanotubes in assisting the formation of a fibre structure in the gel thanks to their interaction with the pyrene units in the organogelator. The nanocomposite conducts electricity once the p-type gelator is doped with iodine vapour. The change in morphology caused by the carbon material increases the conductivity of the material compared with the purely organic conducting system. It is remarkable that this improvement in the physical property is caused by an extremely small proportion of the carbon material (only present at a ratio of 0.1% w/w). The practically unique properties of TTF unit allow measurements with both doped and undoped materials with conducting atomic force microscopy which have demonstrated that the carbon nanotubes are not directly responsible for the increased conductivity.

  18. Further investigation of the impact of the co-combustion of tire-derived fuel and petroleum coke on the petrology and chemistry of coal combustion products

    SciTech Connect

    Hower, J.C.; Robertson, J.D.; Elswick, E.R.; Roberts, J.M.; Brandsteder, K.; Trimble, A.S.; Mardon, S.M.

    2007-07-01

    A Kentucky cyclone-fired unit burns coal and tire-derived fuel, sometimes in combination with petroleum coke. A parallel pulverized combustion (pc) unit at the same plant burns the same coal, without the added fuels. The petrology, chemistry, and sulfur isotope distribution in the fuel and resulting combustion products was investigated for several configurations of the fuel blend. Zinc and Cd in the combustion products are primarily contributed from the tire-derived fuel, the V and Ni are primarily from the petroleum coke, and the As and Hg are probably largely from the coal. The sulfur isotope distribution in the cyclone unit is complicated due to the varying fuel sources. The electrostatic precipitator (ESP) array in the pc unit shows a subtle trend towards heavier S isotopic ratios in the cooler end of the ESP.

  19. Hydrogen and related materials at high density: Physics, chemistry and planetary implications

    NASA Technical Reports Server (NTRS)

    Hemley, R. J.; Mao, H. K.; Duffy, T. S.; Goncharov, A.; Vos, W.; Zha, C. S.; Eggert, J. H.; Li, M.; Hanfland, M.

    1994-01-01

    Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

  20. Evaluation of soils for use as liner materials: a soil chemistry approach.

    PubMed

    DeSutter, Tom M; Pierzynski, Gary M

    2005-01-01

    Movement of NH(4)(+) below animal waste lagoons is generally a function of the whole-lagoon seepage rate, soil mineralogy, cations in the lagoon liquor, and selectivity for NH(4)(+) on the soil-exchange sites. Binary exchange reactions (Ca(2+)-K(+), Ca(2+)-NH(4)(+), and K(+)-NH(4)(+)) were conducted on two soils from the Great Plains and with combinations of these soils with bentonite or zeolite added. Binary exchanges were used to predict ternary exchanges Ca(2+)-K(+)-NH(4)(+) following the Rothmund-Kornfeld approach and Gaines-Thomas convention. Potassium and NH(4)(+) were preferred over Ca(2+), and K(+) was preferred over NH(4)(+) in all soils and soils with amendments. Generally, the addition of bentonite did not change cation selectivity over the native soils, whereas the addition of zeolite did. The Rothmund-Kornfeld approach worked well for predicting equivalent fractions of cations on the exchanger phase when only ternary-solution phase compositions were known. Actual swine- and cattle-lagoon solution compositions and the Rothmund-Kornfeld approach were used to project that native soils are predicted to retain 53 and 23%, respectively, of the downward-moving NH(4)(+) on their exchange sites. Additions of bentonite or zeolite to soils under swine lagoons may only slightly improve the equivalent fraction of NH(4)(+) on the exchange sites. Although additions of bentonite or zeolite may not help increase the NH(4)(+) selectivity of a liner material, increases in the overall cation exchange capacity (CEC) of a soil will ultimately decrease the amount of soil needed to adsorb downward-moving NH(4)(+).

  1. Hydrogen and related materials at high density: Physics, chemistry and planetary implications

    NASA Technical Reports Server (NTRS)

    Hemley, R. J.; Mao, H. K.; Duffy, T. S.; Goncharov, A.; Vos, W.; Zha, C. S.; Eggert, J. H.; Li, M.; Hanfland, M.

    1994-01-01

    Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

  2. Preparations and characterizations of novel graphite-like materials and some high oxidation state fluorine chemistry

    SciTech Connect

    Shen, Ciping

    1992-11-01

    Novel graphite-like materials, BCx (6>x≥}3), have been prepared using BCl3 and C6H6 at 800--1000C, and CxN (14>x≥5) have been synthesized using C5H5N and Cl2 at 680C--986C. Bulk and thin film characterization were used to study the structure and bonding in these solids. C8K(NH3)1.1 was prepared by reacting C8K with gaseous NH3. The carbon sub-lattice is hexagonal: a = 2.47 Å, c = 6.47 Å. The smaller a parameter and lower conductivity are attributed to smaller electron transfer from K to the conduction band solvation of K by NH3. A simplified liquid phase method for synthesizing Li-graphite intercalation compounds has been developed; synthesis of a lamellar mixed conductor, Cx+Li2N-, has been attempted. Stability and conductivity of (BN)3SO3F have been studied; it was shown to be metallic with a specific conductivity of 1.5 S•cm-1. Its low conductivity is attributed to the low mobility of holes in BN sheets.

  3. Surface chemistry of BORAZON: I, Analysis of the three cubic boron nitride materials: Type 1, 510, and 550

    SciTech Connect

    Moddeman, W.E.; Foose, D.S.; Bowling, W.C.; Burke, A.R.; Kasten, L.S.; Cassidy, R.T.

    1992-03-25

    Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS) were used to characterize the surface chemistry of three BORAZON* materials: Type I, 510, and 550. Samples were examined in the ``as-received`` condition and following heat treatments in air. Boron oxides were found on the Type I and 550 BORAZON crystals; oxide thicknesses were estimated to be 15A. The titanium-coated product, 510, was found to have a discontinuous titanium coating with a TiO{sub 2} layer that was approximately 20A thick. Following heat treatment at 800{degrees}C for 1 hr in air, the boron oxide layer on the Type I crystals was found to increase in thickness to approximately 30A. The same heat treatment on the 510 crystals yielded a multi-layered structure consisting of an enriched outer layer of B{sub 2}O{sub 3} over a predominantly TiO{sub 2} one. The entire initial titanium coating was oxidized, and segregated patches of B{sub 2}O{sub 3} (``islands``) were observed. The segregated patches can be explained in terms of the coalescence of liquid B{sub 2}O{sub 3} (melting point = 450{degrees}C). The 550 crystals were oxidized at 500{degrees}C. The oxide formed at this temperature was B{sub x}O (x > 0.67). These results were interpreted in terms of their potential use in sealing BORAZON to glass in vitreous bonding.

  4. Surface chemistry of BORAZON: I, Analysis of the three cubic boron nitride materials: Type 1, 510, and 550

    SciTech Connect

    Moddeman, W.E.; Foose, D.S.; Bowling, W.C.; Burke, A.R.; Kasten, L.S.; Cassidy, R.T.

    1992-03-25

    Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS) were used to characterize the surface chemistry of three BORAZON* materials: Type I, 510, and 550. Samples were examined in the as-received'' condition and following heat treatments in air. Boron oxides were found on the Type I and 550 BORAZON crystals; oxide thicknesses were estimated to be 15A. The titanium-coated product, 510, was found to have a discontinuous titanium coating with a TiO{sub 2} layer that was approximately 20A thick. Following heat treatment at 800{degrees}C for 1 hr in air, the boron oxide layer on the Type I crystals was found to increase in thickness to approximately 30A. The same heat treatment on the 510 crystals yielded a multi-layered structure consisting of an enriched outer layer of B{sub 2}O{sub 3} over a predominantly TiO{sub 2} one. The entire initial titanium coating was oxidized, and segregated patches of B{sub 2}O{sub 3} ( islands'') were observed. The segregated patches can be explained in terms of the coalescence of liquid B{sub 2}O{sub 3} (melting point = 450{degrees}C). The 550 crystals were oxidized at 500{degrees}C. The oxide formed at this temperature was B{sub x}O (x > 0.67). These results were interpreted in terms of their potential use in sealing BORAZON to glass in vitreous bonding.

  5. Science Education and the Material Culture of the Nineteenth-Century Classroom: Physics and Chemistry in Spanish Secondary Schools

    NASA Astrophysics Data System (ADS)

    Simon, Josep; Cuenca-Lorente, Mar

    2010-04-01

    Although a large number of Spanish secondary schools have preserved an important scientific heritage, including large scientific instrument collections, this heritage has never been officially protected. Their current state is very diverse, and although several research projects have attempted to initiate their recovery and use, their lack of coordination and wide range of methodological approaches has limited their impact. This paper presents a case-study integrated in a new project supported by the Catalan Scientific Instrument Commission (COMIC) whose final aim is the establishment of a research hub for the preservation, study and use of Spanish scientific instrument collections. Major aims in this project are promoting a better coordination of Spanish projects in this field, and furthering international research on science pedagogy and the material culture of science. The major focus of COMIC is currently the recovery of secondary school collections. This paper provides first, a historical account of the development of secondary education in Spain, and the contemporary establishment of physics and chemistry school collections. Second, we focus on a case-study of three Spanish schools (Valencia, Castellón, and Alicante). Finally, we provide a brief overview of current projects to preserve Spanish school collections, and discuss how COMIC can contribute to help to coordinate them, and to take a step forward interdisciplinary research in this context.

  6. Industrial Chemistry and School Chemistry: Making Chemistry Studies More Relevant

    ERIC Educational Resources Information Center

    Hofstein, Avi; Kesner, Miri

    2006-01-01

    In this paper, we present the development and implementation over the period of more than 15 years of learning materials focusing on industrial chemistry as the main theme. The work was conducted in the Department of Science Teaching at the Weizmann Institute of Science, Israel. The project's general goal was to teach chemistry concepts in the…

  7. Inhibition of bacterial motility and spreading via release of cranberry derived materials from silicone substrates.

    PubMed

    Chan, Michelle; Hidalgo, Gabriela; Asadishad, Bahareh; Almeida, Sergio; Muja, Naser; Mohammadi, Maziar Shah; Nazhat, Showan N; Tufenkji, Nathalie

    2013-10-01

    The motility of bacteria plays a key role in their colonization of surfaces during infection. Derivatives of cranberry fruit have been shown to interfere with bacterial motility. Herein, we report on the incorporation of cranberry derived materials (CDMs) into silicone substrates with the aim of impairing bacterial pathogen motility and spreading on the substrate surface. The release of CDMs from the silicone substrates when soaking in an aqueous medium was quantified for a period of 24h. Next, we showed that CDMs released from two silicone substrates remain bioactive as they downregulate the expression of the flagellin gene of two key uropathogens - Escherichia coli CFT073 and Proteus mirabilis HI4320. Furthermore, we demonstrate that CDM-modified silicone inhibits the swarming motility of P. mirabilis, an aggressive swarmer. The bioactive, CDM-modified substrates can find broad applications in the medical device and food industries where the impairment of bacterial colonization of surfaces is of paramount importance.

  8. Investigation of IAQ-Relevant Surface Chemistry and Emissions on HVAC Filter Materials

    SciTech Connect

    Destaillats, Hugo; Fisk, William J.

    2010-02-01

    Chemical reactions involving ozone of outdoor origin and indoor materials are known to be significant sources of formaldehyde and other irritant gas-phase oxidation products in the indoor environment. HVAC filters are exposed to particularly high ozone concentrations--close to outdoor levels. In this study, we investigated chemical processes taking place on the surface of filters that included fiberglass, polyester, cotton/polyester blend and synthetic (e.g., polyolefin) filter media. Ozone reactions were studied on unused filter media, and on filters that were deployed for 3 months in two different locations: at the Lawrence Berkeley National Laboratory and at the Port of Oakland. Specimens from each filter were exposed to ozone under controlled conditions in a laboratory flow tube at a constant flow of dry or humidified air (50percent relative humidity). Ozone was generated with a UV source upstream of the flow tube, and monitored using a photometric detector. Ozone breakthrough curves were recorded for each sample exposed to ~;;150 ppbv O3 for periods of ~;;1000 min, from which we estimated their uptake rate. Most experiments were performed at 1.3 L/min (corresponding to a face velocity of 0.013 m/s), except for a few tests performed at a higher airflow rate, to obtain a face velocity of 0.093 m/s, slightly closer to HVAC operation conditions. Formaldehyde and acetaldehyde, two oxidation byproducts, were collected downstream of the filter and quantified. Emissions of these volatile aldehydes were consistently higher under humidified air than under dry conditions, at which levels were near the limit of detection. Our results confirm that there are significant reactions of ozone as air containing ozone flows through HVAC filters, particularly when the filters are loaded with particles and the air is humidified. The amount of ozone reacted was not clearly related to the types of filter media, e.g., fiberglass versus synthetic. Specific fiberglass filters that were

  9. Structure - Property Relationships of Furanyl Thermosetting Polymer Materials Derived from Biobased Feedstocks

    NASA Astrophysics Data System (ADS)

    Hu, Fengshuo

    Biobased thermosetting polymers have drawn significant attention due to their potential positive economic and ecological impacts. New materials should mimic the rigid, phenylic structures of incumbent petroleum-based thermosetting monomers and possess superior thermal and mechanical properties. Furans and triglycerides derived from cellulose, hemicellulose and plant oils are promising candidates for preparing such thermosetting materials. In this work, furanyl diepoxies, diamines and di-vinyl esters were synthesized using biobased furanyl materials, and their thermal and mechanical properties were investigated using multiple techniques. The structure versus property relationship showed that, compared with the prepared phenylic analogues, biobased furanyl thermosetting materials possess improved glassy storage modulus (E '), advanced fracture toughness, superior high-temperature char yield and comparable glass transition temperature (Tg) properties. An additive molar function analysis of the furanyl building block to the physical properties, such as Tg and density, of thermosetting polymers was performed. The molar glass transition function value (Yg) and molar volume increment value (Va,i) of the furanyl building block were obtained. Biobased epoxidized soybean oil (ESO) was modified using different fatty acids at varying molar ratios, and these prepared materials dramatically improved the critical strain energy release rate (G1c) and the critical stress intensity factor (K1c) values of commercial phenylic epoxy resins, without impairing their Tg and E ' properties. Overall, it was demonstrated that biobased furans and triglycerides possess promising potential for use in preparing high-performance thermosetting materials, and the established methodologies in this work can be utilized to direct the preparation of thermosetting materials with thermal and mechanical properties desired for practical applications.

  10. [Research on resources chemistry of Chinese medicinal materials and resources recycling utilization ways and goals and tasks].

    PubMed

    Duan, Jin-ao; Su, Shu-lan; Guo, Sheng; Jiang, Shu; Liu, Pei; Yan, Hui; Qian, Da-wei; Zhu, Hua-xu; Tang, Yu-ping; Wu, Qi-nan

    2015-09-01

    The objects of research on the resources chemistry of Chinese medicinal materials (RCCMM) are promotion of efficient production, rational utilization and improving quality of CMM and natural products. The development of TCM cause depends on the efficient utilization and sustainable development of CMM, hinges on the technologies and methods for using and discovering medicinal biological resources, stand or fall on the extension of industy chains, detailed utilizaion of resource chemical components by multi-way, multi-level. All of these may help to the recycling utilization and sound development of RCMM. In this article, five respects were discussed to the RCCMM researches and resources recycling utilization ways and goals and tasks. First, based on the principle of resource scarcity, discovering or replacing CMM resources, protecting the rare or endangered species or resources. Second, based on the multifunctionality of CMM, realizing the value-added and value compensation, and promoting the utilization efficiency through systermatic and detailed exploitation and utilization. Third, based on the resource conservation and environment-friendly, reducing raw material consumption, lowering cost, promoting recycling utilization and elevating utilization efficiency. Fourth, based on the stratege of turning harm into good, using the invasive alien biological resources by multi-ways and enriching the medicial resources. Fifth, based on the method of structure modification of chemical components, exploring and enhancing the utility value of resouces chemical substances. These data should provide references and attention for improving the utilization efficiency, promoting the development of recycling economy, and changing the mode of economic growth of agriculture and industry of CMM fundamentally.

  11. Design and Evaluation of Digital Learning Material to Support Acquisition of Quantitative Problem-Solving Skills within Food Chemistry

    ERIC Educational Resources Information Center

    Diederen, Julia; Gruppen, Harry; Hartog, Rob; Voragen, Alphons G. J.

    2005-01-01

    One of the modules in the course Food Chemistry at Wageningen University (Wageningen, The Netherlands) focuses on quantitative problem-solving skills related to chemical reactions. The intended learning outcomes of this module are firstly, to be able to translate practical food chemistry related problems into mathematical equations and to solve…

  12. Design and Evaluation of Digital Learning Material to Support Acquisition of Quantitative Problem-Solving Skills within Food Chemistry

    ERIC Educational Resources Information Center

    Diederen, Julia; Gruppen, Harry; Hartog, Rob; Voragen, Alphons G. J.

    2005-01-01

    One of the modules in the course Food Chemistry at Wageningen University (Wageningen, The Netherlands) focuses on quantitative problem-solving skills related to chemical reactions. The intended learning outcomes of this module are firstly, to be able to translate practical food chemistry related problems into mathematical equations and to solve…

  13. Derivation of uranium residual radioactive material guidelines for the Aliquippa Forge site

    SciTech Connect

    Monette, F.; Jones, L.; Yu, C.

    1992-09-01

    Residual radioactive material guidelines for uranium were derived for the Aliquippa Forge site in Aliquippa, Pennsylvania. This site has been identified for remedial action under the Formerly Utilized Sites Remedial Action Program (FUSRAP) of the US Department of Energy (DOE). The uranium guidelines were derived on the basis of the requirement that the 50-year committed effective dose equivalent to a hypothetical individual who lives or works in the immediate vicinity of the Aliquippa Forge site should not exceed a dose of 100 mrem/yr following decontamination. The DOE residual radioactive material guideline computer code, RESRAD, which implements the methodology described in the DOE manual for implementing residual radioactive material guidelines, was used in this evaluation. Four potential scenarios were considered for the site; the scenarios vary with regard to time spent at the site, sources of water used, and sources of food consumed. The results of the evaluation indicate that the basic dose limit of 100 mrem/yr will not be exceeded for uranium within 1,000 years, provided that the soil concentration of combined uranium (uranium-234, uranium-235, and uranium-238) at the Aliquippa Forge site does not exceed the following levels: 1,700 pCi/g for Scenario A (industrial worker: the expected scenario); 3,900 pCi/g for Scenario B (recreationist: a plausible scenario); 20 pCi/g for Scenario C (resident farmer using well water as the only water source: a possible but unlikely scenario), and 530 pCi/g for Scenario D (resident farmer using a distant water source not affected by site conditions as the only water source: a possible but unlikely scenario). The uranium guidelines derived in this report apply to the combined activity concentration of uranium-234, uranium-235, and uranium-238 and were calculated on the basis of a dose of 100 mrem/yr.

  14. Derivation of residual radioactive material guidelines for the Laboratory for Energy-Related Health Research site

    SciTech Connect

    Chapman, T.E.

    1993-11-01

    Residual radioactive material guidelines were derived for the Laboratory for Energy-Related Health Research (LEHR) Environmental Restoration (ER) site in Davis, California. The guideline derivation was based on a dose limit of 100 mrem/yr. The US Department of Energy (DOE) residual radioactive material guideline computer code was used in this evaluation. This code implements the methodology described in the DOE manual for implementing residual radioactive material guidelines. Three potential site utilization scenarios were considered with the assumption that following ER action, the site will be used without radiological restrictions. The defined scenarios vary with regard to use of the site, time spent at the site, and sources of food consumed. The results of the evaluation indicate that the basic dose limit of 100 mrem/yr will not be exceeded, provided that the soil concentrations of these radionuclides at the LEHR site do not exceed the scenario-specific values calculated by this study. Except for the extent of the contaminated zone (which is very conservative), assumptions used are as site-specific as possible, given available information. The derived guidelines are single- radionuclide guidelines and are linearly proportional to the dose limit used in the calculations. In setting the actual residual soil contamination guides for the LEHR site, DOE will apply the as low as reasonably achievable policy to the decision-making process, along with other factors such as whether a particular scenario is reasonable and appropriate, as well as using site-specific inputs to computer models based on data not yet fully determined.

  15. Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling's rules revisited

    SciTech Connect

    Gibbs, Gerald V.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2014-05-20

    number of the atom is determined uniquely independent of the asphericity and sizes of the atom. A power law connection established between the bond lengths and bond strengths for crystals and molecules is mirrored by a comparable power law connection between bond length and the accumulation of the electron density between bonded pairs of atoms, a connection that is consistent with Pauling's electroneutrality postulate that the charges of the atoms in an oxide are negligibly small. The connection indicates that a one-to-one correspondence exists between the accumulation between a pair of bonded atoms and the Pauling bond strength for M-O bonded interaction for all atoms of the periodic table. The connection provides a common basis for understanding the success of the manifold applications that have been made with the bond valence theory model together with the modeling of crystal structures, chemical zoning, leaching and cation transport in batteries and the like. We believe that the wide spread applications of the model in mineralogy and material science owes much of its success to the direct connection between bond strength and the quantum mechanical observable, the electron density distribution. Comparable power law expressions established for the bonded interactions for both crystals and molecules support Pauling's assertion that his second rule has significance for molecules as well as for crystals. A simple expression is found that provides a one to one connection between the accumulation of the electron density between bonded M and O atoms and the Pauling bond strength for all M atoms of the periodic table with ~ 95 % of the variation of the bond strength being explained in terms of a linear dependence on the accumulated electron density. Compelling evidence is presented that supports the argument that the Si-O bonded interactions for tiny siloxane molecules and silicate crystals are chemically equivalent.

  16. Quantum dots derived from two-dimensional materials and their applications for catalysis and energy.

    PubMed

    Wang, Xuewan; Sun, Gengzhi; Li, Nan; Chen, Peng

    2016-04-21

    Quantum dots (QDs) derived from the atomically-thin two-dimensional (2D) sheets (graphene, transition metal dichalcogenide, graphitic carbon nitride, hexagonal boron nitride, and phosphorene) are emerging extraordinary zero-dimensional materials. Covering a broad spectrum of interesting optical, catalytic, electronic, chemical and electrochemical properties, these 2D-QDs promise a wide range of novel applications including imaging, sensing, cancer therapy, optoelectronics, display, catalysis, and energy. In this article, we discuss the synthesis methods and the properties of these 2D-QDs and emphasize their applications in electrocatalysis, photocatalysis, supercapacitors, batteries, and photovoltaics.

  17. A Novel Cathode Material for Cathodic Dehalogenation of 1,1-Dibromo Cyclopropane Derivatives.

    PubMed

    Gütz, Christoph; Selt, Maximilian; Bänziger, Markus; Bucher, Christoph; Römelt, Christina; Hecken, Nadine; Gallou, Fabrice; Galvão, Tomás R; Waldvogel, Siegfried R

    2015-09-28

    Leaded bronze turned out to be an excellent cathode material for the dehalogenation reaction of cyclopropanes without affecting the strained molecular entity. With this particular alloy, beneficial properties of lead cathodes are conserved, whereas the corrosion of cathode is efficiently suppressed. The solvent in the electrolyte determines whether a complete debromination reaction is achieved or if the process can be selectively stopped at the monobromo cyclopropane intermediate. The electroorganic conversion tolerates a variety of functional groups and can be conducted at rather complex substrates like cyclosporine A. This approach allows the sustainable preparation of cyclopropane derivatives.

  18. Common prescriptions for psychology derived from dialectical materialism and chaos theory.

    PubMed

    Gilgen, A R

    2000-04-01

    During the entire Soviet period (1917-1991), Russian psychologists labored to create a psychology which would be consonant with Marxist-Leninist assumptions derived from dialectical materialism. Some of their early prescriptions, in particular those put forward by Konstantin N. Kornilov in the 1920s and early 1930s, are identical to strategies being advanced by contemporary American psychologists who propose that chaos theory and nonlinear meta-modeling techniques in general, given advances in computer and television technologies, can be designed for research capable of dealing with the complexities, nonlinearities, self-organizational processes, and abrupt transformations characteristic of human psychological functioning.

  19. The Contributions of Chemistry and Transport to Low Arctic Ozone in March 2011 Derived from Aura MLS Observations

    NASA Technical Reports Server (NTRS)

    Strahan, S. E.; Douglass, A. R.; Newman, P. A.

    2012-01-01

    Stratospheric and total columns of Arctic O3 (63-90 N) in late March 2011 averaged 320 and 349 DU, respectively. These values are 74 DU lower than averages for the previous 6 years. We use Aura MLS O3 observations to quantify the roles of chemistry and transport and find there are two major reasons for low O3 in March 2011: heterogeneous chemical loss and a late final warming that delayed the resupply of O3 until April. Daily vortex-averaged partial columns in the lowermost stratosphere (p greater than 133 hPa) and middle stratosphere (p less than 29 hPa) are unaffected by local heterogeneous chemistry and show a near total lack of transport into the vortex between late January and late March, contributing to the observed low column. The lower stratospheric (LS) column (133-29 hPa) is affected by both heterogeneous chemistry and transport. Low interannual variability of Aura MLS 0 3 columns and temperature inside the Arctic vortex (2004-2011) shows that the transport contribution to vortex O3 in fall and early winter is nearly the same each year. The descent of MLS N2O vortex profiles in 2011 provides an estimate of O3 transported into the LS column during late winter. By quantifying the role of transport we determine that PSC-driven chemical loss causes 80 (plus or minus 10) DU of vortex-averaged O3 loss by late March 2011. Without heterogeneous chemical loss, March 2011 vortex O3 would have been 40 DU lower than normal due to the late final warming and resupply of O3 which did not occur until April.

  20. Eco-friendly electron beam lithography using water-developable resist material derived from biomass

    NASA Astrophysics Data System (ADS)

    Takei, Satoshi; Oshima, Akihiro; Wakabayashi, Takanori; Kozawa, Takahiro; Tagawa, Seiichi

    2012-07-01

    We investigated the eco-friendly electron beam (EB) lithography using a high-sensitive negative type of water-developable resist material derived from biomass on hardmask layer for tri-layer processes. A water developable, non-chemically amplified, high sensitive, and negative tone resist material in EB lithography was developed for environmental affair, safety, easiness of handling, and health of the working people, instead of the common developable process of trimethylphenylammonium hydroxide. The images of 200 nm line and 800 nm space pattern with exposure dose of 7.0 μC/cm2 and CF4 etching selectivity of 2.2 with hardmask layer were provided by specific process conditions.

  1. Fluorescent carbon nanoparticles derived from natural materials of mango fruit for bio-imaging probes.

    PubMed

    Jeong, Chan Jin; Roy, Arup Kumer; Kim, Sung Han; Lee, Jung-Eun; Jeong, Ji Hoon; In, Insik; Park, Sung Young

    2014-12-21

    Water soluble fluorescent carbon nanoparticles (FCP) obtained from a single natural source, mango fruit, were developed as unique materials for non-toxic bio-imaging with different colors and particle sizes. The prepared FCPs showed blue (FCP-B), green (FCP-G) and yellow (FCP-Y) fluorescence, derived by the controlled carbonization method. The FCPs demonstrated hydrodynamic diameters of 5-15 nm, holding great promise for clinical applications. The biocompatible FCPs demonstrated great potential in biological fields through the results of in vitro imaging and in vivo biodistribution. Using intravenously administered FCPs with different colored particles, we precisely defined the clearance and biodistribution, showing rapid and efficient urinary excretion for safe elimination from the body. These findings therefore suggest the promising possibility of using natural sources for producing fluorescent materials.

  2. Fluorescent carbon nanoparticles derived from natural materials of mango fruit for bio-imaging probes

    NASA Astrophysics Data System (ADS)

    Jeong, Chan Jin; Roy, Arup Kumer; Kim, Sung Han; Lee, Jung-Eun; Jeong, Ji Hoon; Insik; Park, Sung Young

    2014-11-01

    Water soluble fluorescent carbon nanoparticles (FCP) obtained from a single natural source, mango fruit, were developed as unique materials for non-toxic bio-imaging with different colors and particle sizes. The prepared FCPs showed blue (FCP-B), green (FCP-G) and yellow (FCP-Y) fluorescence, derived by the controlled carbonization method. The FCPs demonstrated hydrodynamic diameters of 5-15 nm, holding great promise for clinical applications. The biocompatible FCPs demonstrated great potential in biological fields through the results of in vitro imaging and in vivo biodistribution. Using intravenously administered FCPs with different colored particles, we precisely defined the clearance and biodistribution, showing rapid and efficient urinary excretion for safe elimination from the body. These findings therefore suggest the promising possibility of using natural sources for producing fluorescent materials.Water soluble fluorescent carbon nanoparticles (FCP) obtained from a single natural source, mango fruit, were developed as unique materials for non-toxic bio-imaging with different colors and particle sizes. The prepared FCPs showed blue (FCP-B), green (FCP-G) and yellow (FCP-Y) fluorescence, derived by the controlled carbonization method. The FCPs demonstrated hydrodynamic diameters of 5-15 nm, holding great promise for clinical applications. The biocompatible FCPs demonstrated great potential in biological fields through the results of in vitro imaging and in vivo biodistribution. Using intravenously administered FCPs with different colored particles, we precisely defined the clearance and biodistribution, showing rapid and efficient urinary excretion for safe elimination from the body. These findings therefore suggest the promising possibility of using natural sources for producing fluorescent materials. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr04805a

  3. Radiological Modeling for Determination of Derived Concentration Levels of an Area with Uranium Residual Material - 13533

    SciTech Connect

    Perez-Sanchez, Danyl

    2013-07-01

    As a result of a pilot project developed at the old Spanish 'Junta de Energia Nuclear' to extract uranium from ores, tailings materials were generated. Most of these residual materials were sent back to different uranium mines, but a small amount of it was mixed with conventional building materials and deposited near the old plant until the surrounding ground was flattened. The affected land is included in an area under institutional control and used as recreational area. At the time of processing, uranium isotopes were separated but other radionuclides of the uranium decay series as Th-230, Ra-226 and daughters remain in the residue. Recently, the analyses of samples taken at different ground's depths confirmed their presence. This paper presents the methodology used to calculate the derived concentration level to ensure that the reference dose level of 0.1 mSv y-1 used as radiological criteria. In this study, a radiological impact assessment was performed modeling the area as recreational scenario. The modelization study was carried out with the code RESRAD considering as exposure pathways, external irradiation, inadvertent ingestion of soil, inhalation of resuspended particles, and inhalation of radon (Rn-222). As result was concluded that, if the concentration of Ra-226 in the first 15 cm of soil is lower than, 0.34 Bq g{sup -1}, the dose would not exceed the reference dose. Applying this value as a derived concentration level and comparing with the results of measurements on the ground, some areas with a concentration of activity slightly higher than latter were found. In these zones the remediation proposal has been to cover with a layer of 15 cm of clean material. This action represents a reduction of 85% of the dose and ensures compliance with the reference dose. (authors)

  4. Derivation of Accident-Specific Material-at-Risk Equivalency Factors

    SciTech Connect

    Jason P. Andrus; Dr. Chad L. Pope

    2012-05-01

    A novel method for calculating material at risk (MAR) dose equivalency developed at the Idaho National Laboratory (INL) now allows for increased utilization of dose equivalency for facility MAR control. This method involves near-real time accounting for the use of accident and material specific release and transport. It utilizes all information from the committed effective dose equation and the five factor source term equation to derive dose equivalency factors which can be used to establish an overall facility or process MAR limit. The equivalency factors allow different nuclide spectrums to be compared for their respective dose consequences by relating them to a specific quantity of an identified reference nuclide. The ability to compare spectrums to a reference limit ensures that MAR limits are in fact bounding instead of attempting to establish a representative or bounding spectrum which may lead to unintended or unanalyzed configurations. This methodology is then coupled with a near real time material tracking system which allows for accurate and timely material composition information and corresponding MAR equivalency values. The development of this approach was driven by the complex nature of processing operations in some INL facilities. This type of approach is ideally suited for facilities and processes where the composition of the MAR and possible release mechanisms change frequently but in well defined fashions and in a batch-type nature.

  5. New spiro[benzotetraphene-fluorene] derivatives: synthesis and application in sky-blue fluorescent host materials.

    PubMed

    Cha, Jae-Ryung; Lee, Chil-Won; Gong, Myoung-Seon

    2014-07-01

    Blue light-emitting spiro[benzotetraphene-fluorene] (SBTF)-based host materials, 3-(1-naphthyl)-10-naphthylspiro[benzo[ij]tetraphene-7,9'-fluorene] (1), 3-(2-naphthyl)-10-naphthylspiro[benzo[ij]tetraphene-7,9'-fluorene] (2), and 3-[2-(6-phenyl)naphthyl]-10-naphthylspiro[benzo[ij]tetraphene-7,9'-fluorene] (3) were designed and prepared via multi-step Suzuki coupling reactions. Introducing various aromatic groups into SBTF core lead to a reduction in band gap and a determination of the color purity and luminescence efficiency. Typical sky-blue fluorescent organic light emitting diodes with the configuration of ITO/N,N'-di(1-naphthyl)-N,N'-bis[(4-diphenylamino)phenyl]-biphenyl-4,4'-diamie (60 nm)/N,N,N',N'-tetra(1-biphenyl)-biphenyl-4,4'-diamine (30 nm)/host: dopant (30 nm, 5%)/LG201 (electron transporting layer, 20 nm)/LiF/Al were developed using SBTF derivatives as a host material and p-bis(p-N,N-diphenyl-aminostyryl)benzene (DSA-Ph) as a sky-blue dopant material. A device obtained from three materials doped with DSA-Ph showed color purity of 0.148 and 0.239, a luminance efficiency of 7.91 cd/A, and an external quantum efficiency >4.75% at 5 V.

  6. Alternative disposal for Investigation Derived Wastes (IDW) containing low activity source material

    SciTech Connect

    Downey, H.T.; Majer, T.

    2007-07-01

    As part of a Remedial Investigation (RI) at a Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) Site, approximately 77,111 kg (85 tons) I would use the actual tons of investigation derived wastes (IDW) were generated from exploratory soil borings and as part of removal activities at a former drum burial area. Characterization of these materials indicated elevated concentrations of metals including uranium and thorium (source material). Concentrations of uranium and thorium were at levels less than 0.05% by mass, which is the threshold for exempt source material under Nuclear Regulatory Commission (NRC) regulations. Disposal of this material was evaluated as low-level radioactive waste and as exempt radioactive waste. The NRC has established a process for evaluation and review of exempt source material transfer and direct disposal in a Resource Conservation and Recovery Act (RCRA) landfill. These requests are normally approved if the dose to a member of the general public is unlikely to exceed 0.25 mSv per year (25 milli-rem per year). The soil was evaluated for disposal as exempt radioactive waste at a RCRA landfill, which included dose modeling to workers during transportation and disposal as well as potential dose to members of the public after closure of the disposal facility. These evaluations determined that the potential dose was very small, and review by the agreement state regulatory agency indicated that this disposal process should not result in any undue hazard to public health and safety or property. The advantage of this approach is that disposal of 77,111 kg (85 tons) of IDW at a RCRA landfill is estimated to result in a savings of $80,000 as compared to disposal as low-level radioactive waste. Alternative waste disposal of exempt source material provides more disposal options and can lead to significant cost savings. (authors)

  7. Disulphide-thiol chemistry: a multi-faceted tool for macromolecular design and synthesis of polyfunctional materials for specialized drug delivery.

    PubMed

    Kgesa, Teboho; Choonara, Yahya E; Tyagi, Charu; Tomar, Lomas K; Kumar, Pradeep; du Toit, Lisa C; Pillay, Viness

    2015-01-01

    This review highlights recent interests and applications of disulphide and thiol chemistry in creating contemporary macromolecular designs. Due to the chemical nature of disulphides and thiols a wide range of chemical species react with these functional groups to yield a variety of polymers extending their applications in chemical, biological, physical, material engineering and material sciences. The review aims to illustrate the versatility and demonstrate the potential of thiol-based chemistries. The focus is on exploring bio-cleavable disulphides and linking by "clicking" thiols via thiol/other functional group exchange reactions. Thiol synthesis, modification and functionalization are demonstrated to be highly attractive and efficient in polymer and material science which in turn have immense application in biological therapeutics and drug delivery. The review also illustrates the remarkable pliability of synthetic and natural approaches to designing, optimizing and functionalizing nanostructures and conjugates by thiol chermistry modification. The examples quoted in the review illustrate the power and versatility of thiols for site specific functionalization, the construction of complex macromolecules and the generation of both biodegradable disulphides and non-biodegradable bonds which are the tools for constructing specific therapeutic/drug delivery systems. In addition, the ability of thiols to react with various functional groups found in a variety of polymer science materials and biological entities such as peptide and related structures will also be demonstrated. Despite of the fact that research efforts in thiol chemistry are still at the early stages, it is likely that its true potential will be developed.

  8. Incorporation of New Benzofulvene Derivatives Into Polymers to Give New NLO Materials

    NASA Technical Reports Server (NTRS)

    Bowens, Andrea D.; Bu, Xiu; Mintz, Eric A.; Zhang, Yue

    1996-01-01

    The need for fast electro-optic switches and modulators for optical communication, and laser frequency conversion has created a demand for new second-order non-linear optical materials. One approach to produce such materials is to align chromophores with large molecular hyperpolarizabilities in polymers. Recently fulvenes and benzofulvenes which contain electron donating groups have been shown to exhibit large second-order non-linear optical properties. The resonance structures shown below suggest that intramolecular charge transfer (ICT) should be favorable in omega - (hydroxyphenyl)benzofulvenes and even more favorable in omega-omega - (phenoxy)benzofulvenes because of the enhanced donor properties of the O group. This ICT should lead to enormously enhanced second-order hyperpolarizability. We have prepared all three new omega - (hydroxyphenyl)benzofulvenes by the condensation of indene with the appropriate hydroxyaryl aldehyde in MeOH or MeOH/H2O under base catalysis. In a similar fashion we have prepared substituted benzofulvenes with multipal donor groups. Preliminary studies show that some of our benzofulvene derivatives exhibit second order harmonic generation (SHG). Measurements were carried out by preparing host-guest polymers. The results of our work on benzofulvene derivatives in host-guest polymers when covalently bonded in the polymer will be described.

  9. An approach to determining the economic feasibility of refuse-derived fuel and materials recovery processing

    NASA Astrophysics Data System (ADS)

    Gershman, H. W.

    1980-06-01

    An approach for determining the economic feasibility of refuse-derived fuel production and the recovery of materials is presented. This information is based on data developed for the metropolitan Washington, D.C. area as input for the consideration of a regional resource recovery program which would eventually encompass 4000 t/day of municipal solid waste; it is designed to recover refuse-derived fuel (RDF), ferrous and nonferrous metals, flint and color-mixed glass cullet, color-mixed glass fines, and waste newspapers. The planning process requires estimates of recovery product revenues and of process feasibility; since materials revenues can be predicted with a greater degree of certainty than RDF revenues, it becomes necessary to determine what revenues will be required from the sale of RDF so that predicted economics can be the same as the alternative disposal practice. A technique is described which will assist the decisionmaker in evaluating the economic feasibility of the proposed project by determining the RDF 'Indifference Value'.

  10. Material derivatives of boundary integral operators in electromagnetism and application to inverse scattering problems

    NASA Astrophysics Data System (ADS)

    Ivanyshyn Yaman, Olha; Le Louër, Frédérique

    2016-09-01

    This paper deals with the material derivative analysis of the boundary integral operators arising from the scattering theory of time-harmonic electromagnetic waves and its application to inverse problems. We present new results using the Piola transform of the boundary parametrisation to transport the integral operators on a fixed reference boundary. The transported integral operators are infinitely differentiable with respect to the parametrisations and simplified expressions of the material derivatives are obtained. Using these results, we extend a nonlinear integral equations approach developed for solving acoustic inverse obstacle scattering problems to electromagnetism. The inverse problem is formulated as a pair of nonlinear and ill-posed integral equations for the unknown boundary representing the boundary condition and the measurements, for which the iteratively regularized Gauss-Newton method can be applied. The algorithm has the interesting feature that it avoids the numerous numerical solution of boundary value problems at each iteration step. Numerical experiments are presented in the special case of star-shaped obstacles.

  11. Energetic multifunctionalized nitraminopyrazoles and their ionic derivatives: ternary hydrogen-bond induced high energy density materials.

    PubMed

    Yin, Ping; Parrish, Damon A; Shreeve, Jean'ne M

    2015-04-15

    Diverse functionalization was introduced into the pyrazole framework giving rise to a new family of ternary hydrogen-bond induced high energy density materials. By incorporating extended cationic interactions, nitramine-based ionic derivatives exhibit good energetic performance and enhanced molecular stability. Performance parameters including heats of formation and detonation properties were calculated by using Gaussian 03 and EXPLO5 v6.01 programs, respectively. It is noteworthy to find that 5-nitramino-3,4-dinitropyrazole, 4, has a remarkable measured density of 1.97 g cm(-3) at 298 K, which is consistent with its crystal density (2.032 g cm(-3), 150 K), and ranks highest among azole-based CHNO compounds. Energetic evaluation indicates that, in addition to the molecular compound 4, some ionic derivatives, 9, 11, 12, 17, 19, and 22, also have high densities (1.83-1.97 g cm(-3)), excellent detonation pressures and velocities (P, 35.6-41.6 GPa; vD, 8880-9430 m s(-1)), as well as acceptable impact and friction sensitivities (IS, 4-30 J; FS, 40-240 N). These attractive features highlight the application potential of nitramino hydrogen-bonded interactions in the design of advanced energetic materials.

  12. Physicochemical and solvatochromic analysis of an imidazole derivative as NLO material.

    PubMed

    Jayabharathi, Jayaraman; Thanikachalam, Venugopal; Perumal, Marimuthu Venkatesh

    2012-01-01

    Bioactive imidazole derivative, 2-(2,4-difluorophenyl)-1-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline, has been synthesized and characterized by IR, UV-vis, NMR and elemental (CHN) analysis. The electric dipole moment (μ) and the hyperpolarizability (β) have been studied both experimentally and theoretically, which reveals that the synthesized imidazole derivative possesses non-linear optical (NLO) behavior. This chromophore possess more appropriate ratio of off-diagonal versus diagonal β tensorial component (r=β(xyy)/β(xxx)=-0.19) which reflects the in plane nonlinearity anisotropy. Since they have largest μβ(0) value, the reported imidazole can be used as potential NLO material. Within this context, reasonable conclusions concerning the steric hindrance in the chromospheres, push-pull character, hyperpolarizability of the imidazole and their application as NLO materials will be drawn. The solvent effect on the absorption and fluorescence bands was analyzed by a multi-component linear regression in which several solvent parameters were analyzed simultaneously. Copyright © 2011 Elsevier B.V. All rights reserved.

  13. Incorporation of New Benzofulvene Derivatives Into Polymers to Give New NLO Materials

    NASA Technical Reports Server (NTRS)

    Bowens, Andrea D.; Bu, Xiu; Mintz, Eric A.; Zhang, Yue

    1996-01-01

    The need for fast electro-optic switches and modulators for optical communication, and laser frequency conversion has created a demand for new second-order non-linear optical materials. One approach to produce such materials is to align chromophores with large molecular hyperpolarizabilities in polymers. Recently fulvenes and benzofulvenes which contain electron donating groups have been shown to exhibit large second-order non-linear optical properties. The resonance structures shown below suggest that intramolecular charge transfer (ICT) should be favorable in omega - (hydroxyphenyl)benzofulvenes and even more favorable in omega-omega - (phenoxy)benzofulvenes because of the enhanced donor properties of the O group. This ICT should lead to enormously enhanced second-order hyperpolarizability. We have prepared all three new omega - (hydroxyphenyl)benzofulvenes by the condensation of indene with the appropriate hydroxyaryl aldehyde in MeOH or MeOH/H2O under base catalysis. In a similar fashion we have prepared substituted benzofulvenes with multipal donor groups. Preliminary studies show that some of our benzofulvene derivatives exhibit second order harmonic generation (SHG). Measurements were carried out by preparing host-guest polymers. The results of our work on benzofulvene derivatives in host-guest polymers when covalently bonded in the polymer will be described.

  14. Sorption of mercury onto waste material derived low-cost activated carbon

    NASA Astrophysics Data System (ADS)

    Bhakta, Jatindra N.; Rana, Sukanta; Lahiri, Susmita; Munekage, Yukihiro

    2017-03-01

    The present study was performed to develop the low-cost activated carbon (AC) from some waste materials as potential mercury (Hg) sorbent to remove high amount of Hg from aqueous phase. The ACs were prepared from banana peel, orange peel, cotton fiber and paper wastes by pyrolysis and characterized by analyzing physico-chemical properties and Hg sorption capacity. The Brunauer Emmett and Teller surface areas (cotton 138 m2/g; paper 119 m2/g), micropore surface areas (cotton 65 m2/g; paper 54 m2/g) and major constituent carbon contents (cotton 95.04 %; paper 94.4 %) were higher in ACs of cotton fiber and paper wastes than the rest two ACs. The Hg sorption capacities and removal percentages were greater in cotton and paper wastes-derived ACs compared to those of the banana and orange peels. The results revealed that elevated Hg removal ability of cotton and paper wastes-derived ACs is largely regulated by their surface area, porosity and carbon content properties. Therefore, ACs of cotton and paper wastes were identified as potential sorbent among four developed ACs to remove high amount of Hg from aqueous phase. Furthermore, easily accessible precursor material, simple preparation process, favorable physico-chemical properties and high Hg sorption capacity indicated that cotton and paper wastes-derived ACs could be used as potential and low-cost sorbents of Hg for applying in practical field to control the severe effect of Hg contamination in the aquatic environment to avoid its human and environmental health risks.

  15. Sorption of mercury onto waste material derived low-cost activated carbon

    NASA Astrophysics Data System (ADS)

    Bhakta, Jatindra N.; Rana, Sukanta; Lahiri, Susmita; Munekage, Yukihiro

    2014-11-01

    The present study was performed to develop the low-cost activated carbon (AC) from some waste materials as potential mercury (Hg) sorbent to remove high amount of Hg from aqueous phase. The ACs were prepared from banana peel, orange peel, cotton fiber and paper wastes by pyrolysis and characterized by analyzing physico-chemical properties and Hg sorption capacity. The Brunauer Emmett and Teller surface areas (cotton 138 m2/g; paper 119 m2/g), micropore surface areas (cotton 65 m2/g; paper 54 m2/g) and major constituent carbon contents (cotton 95.04 %; paper 94.4 %) were higher in ACs of cotton fiber and paper wastes than the rest two ACs. The Hg sorption capacities and removal percentages were greater in cotton and paper wastes-derived ACs compared to those of the banana and orange peels. The results revealed that elevated Hg removal ability of cotton and paper wastes-derived ACs is largely regulated by their surface area, porosity and carbon content properties. Therefore, ACs of cotton and paper wastes were identified as potential sorbent among four developed ACs to remove high amount of Hg from aqueous phase. Furthermore, easily accessible precursor material, simple preparation process, favorable physico-chemical properties and high Hg sorption capacity indicated that cotton and paper wastes-derived ACs could be used as potential and low-cost sorbents of Hg for applying in practical field to control the severe effect of Hg contamination in the aquatic environment to avoid its human and environmental health risks.

  16. Acaricidal activities of materials derived from Pyrus ussuriensis fruits against stored food mites.

    PubMed

    Jeon, Ju-Hyun; Yang, Ji-Yeon; Lee, Hoi-Seon

    2012-07-01

    The acaricidal activities of materials derived from Pyrus ussuriensis fruits were evaluated against Tyrophagus putrescentiae and compared with that of commercial acaricide (benzyl benzoate). On the basis of the 50 % lethal dose (LD(50)) values, the ethyl acetate fraction of the fractions obtained from an aqueous extract of P. ussuriensis fruits had the highest acaricidal activity (16.32 μg/cm(2)) against T. putrescentiae. The acaricidal constituent of P. ussuriensis fruits was isolated by chromatographic techniques and identified as 1,4-benzoquinone. On the basis of the LD(50) values, 1,4-benzoquinone (1.98 μg/cm(2)) was 5.9 times more toxic than benzyl benzoate (11.69 μg/cm(2)), followed by 2-isopropyl-5-methyl-1,4-benzoquinone (3.29 μg/cm(2)), and 2,3-dimethoxy-5-methyl-1,4-benzoquinone (5.03 μg/cm(2)) against T. putrescentiae in the fumigant bioassay. In a filter paper bioassay, the acaricidal activity of 1,4-benzoquinone (0.07 μg/cm(2)) was 120.1 times more effective than that of benzyl benzoate (8.41 μg/cm(2)), followed by 2-isopropyl-5-methyl-1,4-benzoquinone (0.11 μg/cm(2)) and 2,3-dimethoxy-5-methyl-1,4-benzoquinone (0.30 μg/cm(2)) against T. putrescentiae. These results demonstrate that P. ussuriensis fruit-derived material and its derivatives have potential as new preventive agents for the control of stored food mites.

  17. [Advances in the research of natural polymeric materials and their derivatives in the manufacture of scaffolds for dermal tissue engineering].

    PubMed

    Li, Ran; Wang, Hong; Leng, Chongyan; Wang, Kuan; Xie, Ying

    2016-05-01

    Natural polymeric materials and their derivatives are organic macromolecular compounds which exist in plants, animals, and micro-organisms. They have been widely used in the preparation of scaffolds for skin tissue engineering recently because of their good histocompatibility and degradability, and low immunogenicity. With the improvement of the preparation technics, composite materials are more commonly used to make scaffolds for dermal tissue engineering. This article summarizes the classification and research status of the commonly used natural polymer materials, their derivatives, and composite scaffold materials, as well as makes a prospect of the research trends of dermal scaffold in the future.

  18. Photoinduced electron-transfer chemistry of the bielectrophoric N-phthaloyl derivatives of the amino acids tyrosine, histidine and tryptophan

    PubMed Central

    Neudörfl, Jörg; de Kiff, Alan

    2011-01-01

    Summary The photochemistry of phthalimide derivatives of the electron-rich amino acids tyrosine, histidine and tryptophan 8–10 was studied with respect to photoinduced electron-transfer (PET) induced decarboxylation and Norrish II bond cleavage. Whereas exclusive photodecarboxylation of the tyrosine substrate 8 was observed, the histidine compound 9 resulted in a mixture of histamine and preferential Norrish cleavage. The tryptophan derivative 10 is photochemically inert and shows preferential decarboxylation only when induced by intermolecular PET. PMID:21647325

  19. Organic Materials Chemistry

    DTIC Science & Technology

    2013-03-07

    Carbon nanotubes + Paper ( cellulose fibers) Carbon nanotubes + Poly- ethyleneimeine (PEI) + NaBH4 treatment 21...Double-walled carbon nanotubes (DWNT) are stabilized with two different molecules in poly(vinyl acetate) latex:  PEDOT:PSS (conductive)  TCPP...2.5 3 3.5 0 200 400 600 800 1000 Tensile Modulus (GPa) C o m p re s s iv e S tr e n g th ( G P a ) Pitch Based Carbon Fibers PAN Based

  20. Integrating bioassays and analytical chemistry as an improved approach to support safety assessment of food contact materials.

    PubMed

    Veyrand, Julien; Marin-Kuan, Maricel; Bezencon, Claudine; Frank, Nancy; Guérin, Violaine; Koster, Sander; Latado, Hélia; Mollergues, Julie; Patin, Amaury; Piguet, Dominique; Serrant, Patrick; Varela, Jesus; Schilter, Benoît

    2017-10-01

    Food contact materials (FCM) contain chemicals which can migrate into food and result in human exposure. Although it is mandatory to ensure that migration does not endanger human health, there is still no consensus on how to pragmatically assess the safety of FCM since traditional approaches would require extensive toxicological and analytical testing which are expensive and time consuming. Recently, the combination of bioassays, analytical chemistry and risk assessment has been promoted as a new paradigm to identify toxicologically relevant molecules and address safety issues. However, there has been debate on the actual value of bioassays in that framework. In the present work, a FCM anticipated to release the endocrine active chemical 4-nonyphenol (4NP) was used as a model. In a migration study, the leaching of 4NP was confirmed by LC-MS/MS and GC-MS. This was correlated with an increase in both estrogenic and anti-androgenic activities as measured with bioassays. A standard risk assessment indicated that according to the food intake scenario applied, the level of 4NP measured was lower, close or slightly above the acceptable daily intake. Altogether these results show that bioassays could reveal the presence of an endocrine active chemical in a real-case FCM migration study. The levels reported were relevant for safety assessment. In addition, this work also highlighted that bioactivity measured in migrate does not necessarily represent a safety issue. In conclusion, together with analytics, bioassays contribute to identify toxicologically relevant molecules leaching from FCM and enable improved safety assessment.

  1. Nitro Derivatives of 1,3,5-Triazepine as Potential High-Energy Materials

    NASA Astrophysics Data System (ADS)

    Singh, Hari Ji; Upadhyay, Manish Kumar

    2013-10-01

    Structure optimization and frequency calculation of six nitro derivatives of 1,3,5-triazepine were performed using a MP2(FULL)/6-311G(d,p) method. In order to obtain reliable energy data, single-point energy and subsequently thermodynamic properties of the species considered were calculated at a fairly high level of theory, CCSD(T)/6-311G(d,p). Solid-phase heats of formation and crystal density were determined using an electrostatic potential (ESP) method utilizing wave function analysis-surface analysis suite (WFA-SAS) code. The result shows that all nitro derivatives possess high positive heats of formation that increase with an increase in the number of nitro groups attached to the ring moiety. The crystal density was found to be in the range of 1.67-1.90 g/cm3. Detonation properties of the compounds were estimated using the Kamlet-Jacobs equation. The results showed that detonation velocity (D) and detonation pressure (P) increased with an increase in the number of nitro groups attached at the ring moiety. It was found that all six nitro derivatives of the title compound had better or comparable performance characteristics than the most widely used commercial explosives, such as TNT, research and development explosives (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The trinitro derivative (1,3,5-trinitro-1,3,5-triazepine, F) yielded detonation pressure (P) and detonation velocity (D) of 45.5 GPa and 9.23 km/s, respectively, at a loading density of 1.90 g/cm3, which are superior to the most powerful available explosive HMX (P = 39.00 GPa and D = 9.11 km/s). The results obtained during the present study show that the title compounds can be used as promising futuristic high-energy-density materials (HEDMs).

  2. PAF-derived nitrogen-doped 3D Carbon Materials for Efficient Energy Conversion and Storage

    PubMed Central

    Xiang, Zhonghua; Wang, Dan; Xue, Yuhua; Dai, Liming; Chen, Jian-Feng; Cao, Dapeng

    2015-01-01

    Owing to the shortage of the traditional fossil fuels caused by fast consumption, it is an urgent task to develop the renewable and clean energy sources. Thus, advanced technologies for both energy conversion (e.g., solar cells and fuel cells) and storage (e.g., supercapacitors and batteries) are being studied extensively. In this work, we use porous aromatic framework (PAF) as precursor to produce nitrogen-doped 3D carbon materials, i.e., N-PAF-Carbon, by exposing NH3 media. The “graphitic” and “pyridinic” N species, large surface area, and similar pore size as electrolyte ions endow the nitrogen-doped PAF-Carbon with outstanding electronic performance. Our results suggest the N-doping enhance not only the ORR electronic catalysis but also the supercapacitive performance. Actually, the N-PAF-Carbon obtains ~70 mV half-wave potential enhancement and 80% increase as to the limiting current after N doping. Moreover, the N-PAF-Carbon displays free from the CO and methanol crossover effect and better long-term durability compared with the commercial Pt/C benchmark. Moreover, N-PAF-Carbon also possesses large capacitance (385 F g−1) and excellent performance stability without any loss in capacitance after 9000 charge–discharge cycles. These results clearly suggest that PAF-derived N-doped carbon material is promising metal-free ORR catalyst for fuel cells and capacitor electrode materials. PMID:26045229

  3. Structural characterization of sol-gel derived siloxane-oxide materials

    SciTech Connect

    Babonneau, F.; Dire, S.

    1993-12-31

    Sol-gel processing of hybrid siloxane-oxide materials is currently widely investigated due to a large amount of potential applications for these systems. They are usually based on silicon alkoxides and derivatives. Various new materials have been prepared combining a modified silicon alkoxide, diethoxydimethylsilane (DEDMS) and a transition metal alkoxide, M(OR){sub n} with M=Ti and Zr. Transparent monolithic pieces or thick films can be obtained over a wide range of compositions. The hydrolysis process of various preparations was followed by {sup 29}Si liquid NMR, and indicates the formation of Si-O-M bonds. The structure of the final gels was essentially characterized by solid state NMR ({sup 1}H, {sup 13}C and {sup 29}Si) and X-ray absorption spectroscopies (Ti K-edge), and leads to propose structural models for these gels. This study points out that titanium and zirconium alkoxides does not only act as cross linking agents, such as silicon alkoxides, but behave as catalysts for the formation of polydimethylsiloxane chains within the materials.

  4. The effects of surface chemistry of mesoporous silica materials and solution pH on kinetics of molsidomine adsorption

    SciTech Connect

    Dolinina, E.S.; Parfenyuk, E.V.

    2014-01-15

    Adsorption kinetics of molsidomine on mesoporous silica material (UMS), the phenyl- (PhMS) and mercaptopropyl-functionalized (MMS) derivatives from solution with different pH and 298 K was studied. The adsorption kinetics was found to follow the pseudo-second-order kinetic model for all studied silica materials and pH. Effects of surface functional groups and pH on adsorption efficiency and kinetic adsorption parameters were investigated. At all studied pH, the highest molsidomine amount is adsorbed on PhMS due to π–π interactions and hydrogen bonding between surface groups of PhMS and molsidomine molecules. An increase of pH results in a decrease of the amounts of adsorbed molsidomine onto the silica materials. Furthermore, the highest adsorption rate kinetically evaluated using a pseudo-second-order model, is observed onto UMS and it strongly depends on pH. The mechanism of the adsorption process was determined from the intraparticle diffusion and Boyd kinetic film–diffusion models. The results showed that the molsidomine adsorption on the silica materials is controlled by film diffusion. Effect of pH on the diffusion parameters is discussed. - Graphical abstract: The kinetic study showed that the k{sub 2} value, the rate constant of pseudo-second order kinetic model, is the highest for molsidomine adsorption on UMS and strongly depends on pH because it is determined by availability and accessibility of the reaction sites of the adsorbents molsidomine binding. Display Omitted - Highlights: • The adsorption capacities of UMS, PhMS and MMS were dependent on the pH. • At all studied pH, the highest molsidomine amount is adsorbed on PhMS. • The highest adsorption rate, k{sub 2}, is observed onto UMS and strongly depends on pH. • Film diffusion was the likely rate-limiting step in the adsorption process.

  5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives

    NASA Astrophysics Data System (ADS)

    Palafox, M. Alcolea

    2017-08-01

    Computational chemistry can be applied to vibrational spectroscopy in different ways, such as for a better characterization and assignment of all the bands of the experimental spectra, as a tool in the identification of the tautomers present in the gas phase and in the solid state through their spectra and for the simulation of the solid and liquid phase of a compound and the consequent simulation and interpretation of their spectra. In the present study, as an example of the applicability of computational chemistry, the structure and spectra of cytosine and uracil nucleic acid bases and two cytosine derivatives are shown. The FTIR and Raman spectra were analysed with the support of ab initio (Hartree-Fock (HF), MP2) and density functional theory (DFT) (B3LYP, PBE, B-P, etc.) calculations using several basis sets and several scaling equations. The calculations predict an easier tautomerization of cytosine than uracil molecule, but the tautomerization is hindered in the 5-bromocytosine molecule. Thus, in the solid state, this molecule only exists in the amino-oxo tautomeric form.

  6. A click chemistry approach to pleuromutilin derivatives. Part 3: extended footprinting analysis and excellent MRSA inhibition for a derivative with an adenine phenyl side chain.

    PubMed

    Dreier, Ida; Hansen, Lykke H; Nielsen, Poul; Vester, Birte

    2014-02-15

    Five promising pleuromutilin derivatives from our former studies, all containing adenine on various linkers, were supplemented with two new compounds. The binding to Escherichia coli ribosomes was verified by extensive chemical footprinting analysis. The ability to inhibit bacterial growth was investigated on two Staphylococcus aureus strains and compared to the pleuromutilin drugs tiamulin and valnemulin. Three of the compounds show an effect similar to tiamulin and one compound shows an excellent effect similar to valnemulin. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Host-Guest Chemistry between Perylene Diimide (PDI) Derivatives and 18-Crown-6: Enhancement in Luminescence Quantum Yield and Electrical Conductivity.

    PubMed

    Lasitha, P; Prasad, Edamana

    2016-07-18

    Perylene diimide (PDI) derivatives exhibit a high propensity for aggregation, which causes the aggregation-induced quenching of emission from the system. Host-guest chemistry is one of the best-known methods for preventing aggregation through the encapsulation of guest molecules. Herein we report the use of 18-crown-6 (18-C-6) as a host system to disaggregate suitably substituted PDI derivatives in methanol. 18-C-6 formed complexes with amino-substituted PDIs in methanol, which led to disaggregation and enhanced emission from the systems. Furthermore, the embedding of the PDI⋅18-C-6 complexes in poly(vinyl alcohol) (PVA) films generated remarkably high emission quantum yields (60-70 %) from the PDI derivatives. More importantly, the host-guest systems were tested for their ability to conduct electricity in PVA films. The electrical conductivities of the self-assembled systems in PVA were measured by electrochemical impedance spectroscopy (EIS) and the highest conductivity observed was 2.42×10(-5)  S cm(-1) . © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Organic reactions for the electrochemical and photochemical production of chemical fuels from CO2--The reduction chemistry of carboxylic acids and derivatives as bent CO2 surrogates.

    PubMed

    Luca, Oana R; Fenwick, Aidan Q

    2015-11-01

    The present review covers organic transformations involved in the reduction of CO2 to chemical fuels. In particular, we focus on reactions of CO2 with organic molecules to yield carboxylic acid derivatives as a first step in CO2 reduction reaction sequences. These biomimetic initial steps create opportunities for tandem electrochemical/chemical reductions. We draw parallels between long-standing knowledge of CO2 reactivity from organic chemistry, organocatalysis, surface science and electrocatalysis. We point out some possible non-faradaic chemical reactions that may contribute to product distributions in the production of solar fuels from CO2. These reactions may be accelerated by thermal effects such as resistive heating and illumination.

  9. Self-assembly into soft materials of molecules derived from naturallyoccurring fatty-acids

    NASA Astrophysics Data System (ADS)

    Zhang, Mohan

    The self-assembly of molecular gelators has provided an attractive route for the construction of nanostructured materials with desired functionalities. A well-defined paradigm for the design of molecular gels is needed, but none has yet been established. One of the important challenges to defining this paradigm is the creation of structure-property correlations for gelators at different distance scales. This dissertation centers on gaining additional insights in the relationship between small changes in gelator structures derived from long-chain, naturally-occurring fatty acids and the properties of the corresponding gels. This approach offers a reasonable method to probe the rational design of molecular gelators. (Abstract shortened by ProQuest.).

  10. Synthesis and characterization of polymeric materials derived from 2,5-diketopiperazines and pyroglutamic acid

    NASA Astrophysics Data System (ADS)

    Parrish, Dennis Arch

    The research presented in this dissertation describes the investigation of 2,5-diketopiperazines (DKPs) as property modifiers for addition polymers and the self association behavior of pyroglutamic acid derivatives. The first project involved the copolymerization of methyl methacrylate and styrene with DKP-based methacrylate monomers. Low incorporations of serine- and aspartame-based DKPs in the copolymer resulted in dramatic increases in the glass transition temperature (Ts). The research presented in Chapter II focuses on the ring-opening reactions of pyroglutamic diketopiperazine (pyDKP). The original intent was to synthesize polymers containing backbone DKPs through ring-opening polymerization of the five-membered rings. However, it was discovered that regioselective ring-opening occurs at the six-membered ring to give pyroglutamic acid derivatives. Since this reaction had not been reported previously, the focus of research was altered to investigate the scope and limitations of the new reaction. The ring-opening reactions of pyDKP with diamines to give bispyroglutamides is described in Chapter IV. While these materials are not polymeric, they display polymeric behavior. It was found that multi-functional pyroglutamides display Tgs during thermal analysis, exhibit high thermal stability, and form melt-drawn fibers. In contrast, the materials have low solution viscosities and are freely soluble in water, ethanol, and chloroform. This behavior is attributed to non-covalent supramolecular associations. The final part of this dissertation involved the investigation of thermoreversible organic solvent gelators. The ring-opening reaction of pyDKP with long alkyl amines unexpectedly gelled the reaction solvent. A series of analogous gelators were synthesized, and the minimum concentration required for gelation in various solvents was determined. It was found that the nature of the solvent, alkyl chain length, and optical activity of the gelator determined gelator

  11. Eco-friendly step-and-flash imprint lithography using ultraviolet-curing liquid material with lactulose derivative derived from medicinal drugs for biomicrochips

    NASA Astrophysics Data System (ADS)

    Takei, Satoshi

    2014-02-01

    Eco-friendly step-and-flash imprint lithography was investigated for the future high-volume manufacture of biomicrochips. A nanoimprinted ultraviolet-curing liquid material with a lactulose derivative derived from medicinal drugs was found to have excellent UV curing properties, film shrinkage during a UV curing reaction, and good etch selectivity with a silicon-based middle layer in CF4 plasma treatment. 80 nm half-pitch lines of the nanoimprinted ultraviolet-curing liquid material with a lactulose derivative were resolved using the process conditions for a trilayer including a silicon-based middle layer with a high silicon concentration of 21.5 wt % and a novolac-based bottom layer on a 100 mm silicon wafer in step-and-flash imprint lithography.

  12. Thermodynamic properties of several soil- and sediment-derived natural organic materials.

    PubMed

    DeLapp, Rossane C; LeBoeuf, Eugene J; Bell, Katherine D

    2004-01-01

    Improved understanding of the structure of soil- and sediment-derived organic matter is critical to elucidating the mechanisms that control the reactivity and transport of contaminants in the environment. This work focuses on an experimental investigation of thermodynamic properties that are a function of the macromolecular structure of natural organic matter (NOM). A suite of thermal analysis instruments were employed to quantify glass transition temperatures (Tg), constant-pressure specific heat capacities (Cp), and thermal expansion coefficients (alpha) of several International Humic Substances Society (IHSS) soil-, sediment-, and aquatic-derived NOMs. Thermal mechanical analysis (TMA) of selected NOMs identified Tgs between 36 and 72 degrees C, and alphas ranging from 11 mum/m degrees C below the Tg to 242 mum/m degrees C above the Tg. Standard differential scanning calorimetry (DSC) and temperature-modulated differential scanning calorimetry (TMDSC) measurements provided additional evidence of glass transition behavior, including identification of multiple transition behavior in two aquatic samples. TMDSC also provided quantitative measures of Cp at 0 and 25 degrees C, ranging from 1.27 to 1.44 J/g degrees C. Results from TMA, DSC, and TMDSC analyses are consistent with glass transition theories for organic macromolecules, and the glass transition behavior of other NOM materials reported in previous studies. Discussion of the importance of quantifying these thermodynamic properties is presented in terms of improved physical and chemical characterization of NOM structures, and in terms of providing constraints to molecular simulation models of NOM structures.

  13. Improvements to the Two-Thickness Method for Deriving Acoustic Properties of Materials

    NASA Technical Reports Server (NTRS)

    Palumbo, Daniel L.; Jones, Michael G.; Klos, Jacob; Park, Junhong

    2004-01-01

    The characteristic impedance and other derivative acoustic properties of a material can be derived from impedance tube data using the specific impedance measured from samples with two different thicknesses. In practice, samples are chosen so that their respective thicknesses differ by a factor of 2. This simplifies the solution of the equations relating the properties of the two samples so that the computation of the characteristic impedance is straightforward. This approach has at least two drawbacks. One is that it is often difficult to acquire or produce samples with precisely a factor of 2 difference in thickness. A second drawback is that the phase information contained in the imaginary part of the propagation constant must be unwrapped before subsequent computations are performed. For well-behaved samples, this is not a problem. For ill behaved samples of unknown properties, the phase unwrapping process can be tedious and difficult to automate. Two alternative approaches have been evaluated which remove the factor-of-2 sample thickness requirement and directly compute unwrapped phase angles. One uses a Newton-Raphson approach to solve for the roots of the samples' simultaneous equations. The other produces a wave number space diagram in which the roots are clearly discernable and easily extracted. Results are presented which illustrate the flexibility of analysis provided by the new approaches and how this can be used to better understand the limitations of the impedance tube data.

  14. Energy and materials flows in the production of olefins and their derivatives

    SciTech Connect

    Gaines, L.L.; Shen, S.Y.

    1980-08-01

    Production of olefins and their derivatives uses almost 3.5% of the oil and gas consumed annually in the United States. It is estimated that their production requires an input energy of 2 Q, which is 50% of the energy used in the production of all petrochemicals. Substantial amounts of this energy could be recovered through recycling. For example, recycling of a single plastic product, polyester soft drink bottles, could have recovered about 0.014 Q in 1979. (About 1.4 Q is used to produce plastic derivatives of olefins). Petrochemical processes use fuels as feedstocks, as well as for process energy, and a portion of this energy is not foregone and can be recovered through combustion of the products. The energy foregone in the production of ethylene is estimated to be 7800 Btu/lb. The energy foregone in plastics production ranges from 12,100 Btu/lb for the new linear low-density polyethylene to 77,200 Btu/lb for nylon 66, which is about 60% of the total energy input for that product. Further investigation of the following areas could yield both material and energy savings in the olefins industry: (1) recycling of petrochemical products to recover energy in addition to that recoverable through combustion, (2) impact of feedstock substitution on utilization of available national resources, and (3) effective use of the heat embodied in process steam. This steam accounts for a major fraction of the industry's energy input.

  15. Development of plant-based resist material derived from biomass on hardmask layer in ultraviolet curing nanoimprint lithography

    NASA Astrophysics Data System (ADS)

    Takei, Satoshi

    2012-06-01

    Nanopatterning printability due to high sensitivity and low film thickness shrinkage of ultraviolet curing process in resist material was one of key to achieve high resolution and quality of nanoimprint lithography. The new ultraviolet curing plant-based resist material derived from biomass was investigated to achieve high quality of 100 nm line and space patterning images in the optimized conditions of ultraviolet curing nanoimprint lithography technology for the optical films containing light-emitting diodes, solar cell devices, actuators, biosensors, and micro electro mechanical systems. The newly plantbased resist material derived from biomass is expected as one of the nanoimprint lithography technology in next generation optical devices and biosensors.

  16. Preliminary analyses for perchlorate in selected natural materials and their derivative products

    USGS Publications Warehouse

    Orris, G.J.; Harvey, G.J.; Tsui, D.T.; Eldrige, J.E.

    2003-01-01

    Increasing concern about sources of perchlorate contamination in ground and surface waters has led to interest in identifying potential sources of natural perchlorate and products derived from these natural sources. To date, most perchlorate found in ground and surface waters has been attributed to its major uses as an oxidizer in solid propellants for rockets, in fireworks and other explosives, and a variety of other uses of man-made perchlorate salts. However, perchlorate found in the soils, surface water, and ground water of some locations cannot be linked to an anthropogenic source. This paper contains preliminary data on the detection and non-detection of perchlorate in a variety of natural materials and their products, including some fertilizer materials. These data were previously presented at two conferences; once in poster session and once orally (Harvey and others, 1999; Orris and others, 2000). Although the results presented here are included in a journal article awaiting publication, the lack of public information on this topic has led to repeated requests for the data used as the basis for our presentations in 1999 and 2000.

  17. Nature and properties of lateritic soils derived from different parent materials in Taiwan.

    PubMed

    Ko, Tzu-Hsing

    2014-01-01

    The objective of this study was to investigate the physical, chemical, and mineralogical composition of lateritic soils in order to use these soils as potential commercial products for industrial application in the future. Five lateritic soils derived from various parent materials in Taiwan, including andesite, diluvium, shale stone, basalt, and Pleistocene deposit, were collected from the Bt1 level of soil samples. Based on the analyses, the Tungwei soil is an alfisol, whereas other lateritic soils are ultisol. Higher pH value of Tungwei is attributed to the large amounts of Ca(2+) and Mg(2+). Loupi and Pingchen soils would be the older lateritic soils because of the lower active iron ratio. For the iron minerals, the magnetic iron oxides such as major amounts of magnetite and maghemite were found for Tamshui and Tungwei lateritic soils, respectively. Lepidocrocite was only found in Soka soil and intermediate amounts of goethite were detected for Loupi and Pingchen soils. After Mg-saturated and K-saturated processes, major amounts of mixed layer were observed in Loupi and Soka soils, whereas the montmorillonite was only detected in Tungwei soil. The investigation results revealed that the parent materials would play an important role during soil weathering process and physical, chemical, and mineralogy compositions strongly affect the formation of lateritic soils.

  18. Nature and Properties of Lateritic Soils Derived from Different Parent Materials in Taiwan

    PubMed Central

    2014-01-01

    The objective of this study was to investigate the physical, chemical, and mineralogical composition of lateritic soils in order to use these soils as potential commercial products for industrial application in the future. Five lateritic soils derived from various parent materials in Taiwan, including andesite, diluvium, shale stone, basalt, and Pleistocene deposit, were collected from the Bt1 level of soil samples. Based on the analyses, the Tungwei soil is an alfisol, whereas other lateritic soils are ultisol. Higher pH value of Tungwei is attributed to the large amounts of Ca2+ and Mg2+. Loupi and Pingchen soils would be the older lateritic soils because of the lower active iron ratio. For the iron minerals, the magnetic iron oxides such as major amounts of magnetite and maghemite were found for Tamshui and Tungwei lateritic soils, respectively. Lepidocrocite was only found in Soka soil and intermediate amounts of goethite were detected for Loupi and Pingchen soils. After Mg-saturated and K-saturated processes, major amounts of mixed layer were observed in Loupi and Soka soils, whereas the montmorillonite was only detected in Tungwei soil. The investigation results revealed that the parent materials would play an important role during soil weathering process and physical, chemical, and mineralogy compositions strongly affect the formation of lateritic soils. PMID:24883366

  19. Derivation of a Levelized Cost of Coating (LCOC) metric for evaluation of solar selective absorber materials

    DOE PAGES

    Ho, C. K.; Pacheco, J. E.

    2015-06-05

    A new metric, the Levelized Cost of Coating (LCOC), is derived in this paper to evaluate and compare alternative solar selective absorber coatings against a baseline coating (Pyromark 2500). In contrast to previous metrics that focused only on the optical performance of the coating, the LCOC includes costs, durability, and optical performance for more comprehensive comparisons among candidate materials. The LCOC is defined as the annualized marginal cost of the coating to produce a baseline annual thermal energy production. Costs include the cost of materials and labor for initial application and reapplication of the coating, as well as the costmore » of additional or fewer heliostats to yield the same annual thermal energy production as the baseline coating. Results show that important factors impacting the LCOC include the initial solar absorptance, thermal emittance, reapplication interval, degradation rate, reapplication cost, and downtime during reapplication. The LCOC can also be used to determine the optimal reapplication interval to minimize the levelized cost of energy production. As a result, similar methods can be applied more generally to determine the levelized cost of component for other applications and systems.« less

  20. Derivation of a Levelized Cost of Coating (LCOC) metric for evaluation of solar selective absorber materials

    SciTech Connect

    Ho, C. K.; Pacheco, J. E.

    2015-06-05

    A new metric, the Levelized Cost of Coating (LCOC), is derived in this paper to evaluate and compare alternative solar selective absorber coatings against a baseline coating (Pyromark 2500). In contrast to previous metrics that focused only on the optical performance of the coating, the LCOC includes costs, durability, and optical performance for more comprehensive comparisons among candidate materials. The LCOC is defined as the annualized marginal cost of the coating to produce a baseline annual thermal energy production. Costs include the cost of materials and labor for initial application and reapplication of the coating, as well as the cost of additional or fewer heliostats to yield the same annual thermal energy production as the baseline coating. Results show that important factors impacting the LCOC include the initial solar absorptance, thermal emittance, reapplication interval, degradation rate, reapplication cost, and downtime during reapplication. The LCOC can also be used to determine the optimal reapplication interval to minimize the levelized cost of energy production. As a result, similar methods can be applied more generally to determine the levelized cost of component for other applications and systems.