Filled Nd(sub z) Fe(sub x) Co(sub 4-x) Sb(sub 12-y) Ge(sub y) Skutterudites: Processing and Thermoelectric Properties

NASA Technical Reports Server (NTRS)

Mackey, Jon; Sehirlioglu, Alp; Dynys, Fred

2016-01-01

Skutterudites have proven to be a useful thermoelectric system as a result of their enhanced figure of merit (ZT1), cheap material cost, favorable mechanical properties, and good thermal stability. The majority of skutterudite interest in recent years has been focused on binary skutterudites like CoSb3. Binary skutterudites are often double and triple filled, with a range of elements from the lanthanide series, in order to reduce the lattice component of thermal conductivity. Ternary and quaternary skutterudites, such as Co4Ge6Se6 or Ni4Sb8Sn4, provide additional paths to tune the electronic structure. The thermal conductivity can further be improved in these complex skutterudites by the introduction of fillers. The Nd (sub z) Fe (sub x) Co (sub 4-x) Sb (sub 12-y)Ge (sub y) system has been investigated as a p-type thermoelectric material, and is stable up to 600 degrees Centigrade. The influence of Fe and Ge content, along with filler Nd, was investigated on thermoelectric transport properties. In addition to the chemical influence on properties, some processing details of the system will also be addressed.

Filled Nd(z)Fe(x)Co(4-x)Sb(12-y)Ge(y) Skutterudites: Processing and Thermoelectric Properties

NASA Technical Reports Server (NTRS)

Mackey, Jon; Sehirlioglu, Alp; Dynys, Fred

2016-01-01

Skutterudites have proven to be a useful thermoelectric system as a result of their enhanced figure of merit (ZT1), cheap material cost, favorable mechanical properties, and good thermal stability. The majority of skutterudite interest in recent years has been focused on binary skutterudites like CoSb3. Binary skutterudites are often double and triple filled, with a range of elements from the lanthanide series, in order to reduce the lattice component of thermal conductivity. Ternary and quaternary skutterudites, such as Co4Ge6Se6 or Ni4Sb8Sn4, provide additional paths to tune the electronic structure. The thermal conductivity can further be improved in these complex skutterudites by the introduction of fillers. The Nd(z)Fe(x)Co(4-x)Sb(12-y)Ge(y) system has been investigated as a p-type thermoelectric material, and is stable up to 600 C. The influence of Fe and Ge content, along with filler Nd, was investigated on thermoelectric transport properties. In addition to the chemical influence on properties, some processing details of the system will also be addressed.

Filled Co (sub X) Ni (sub 4-x) Sb (sub 12-y) Sn (sub Y) Skutterudites: Processing and Thermoelectric Properties

NASA Technical Reports Server (NTRS)

Mackey, Jon; Sehirlioglu, Alp; Dynys, Fred

2015-01-01

Skutterudites have proven to be a useful thermoelectric system as a result of their enhanced figure of merit (ZT1), cheap material cost, favorable mechanical properties, and good thermal stability. The majority of skutterudite interest in recent years has been focused on binary skutterudites like CoSb3 or CoAs3. Binary skutterudites are often double and triple filled, with a range of elements from the lanthanide series, in order to reduce the lattice component of thermal conductivity. Ternary and quaternary skutterudites, such as Co4Ge6Se6 or Ni4Sb8Sn4, provide additional paths to tune the electronic structure. The thermal conductivity can further be improved in these complex skutterudites by the introduction of fillers. The Co (sub X) Ni (sub 4-x) Sb (sub 12-y) Sn (sub Y) system has been investigated as both a p- and n-type thermoelectric material, and is stable up to 200 degrees Centigrade. Yb, Ce, and Dy fillers have been introduced into the skutterudite to study the influence of both the type and the quantity of fillers on processing conditions and thermoelectric properties. The system was processed through a multi-step technique that includes solidification, mechano-chemical alloying, and hot pressing which will be discussed along with thermoelectric transport properties.

Structural, electronic, and thermal properties of indium-filled InxIr4Sb12 skutterudites

NASA Astrophysics Data System (ADS)

Wallace, M. K.; Li, Jun; Subramanian, M. A.

2018-06-01

The "phonon-glass/electron-crystal" approach has been implemented through incorporation of "rattlers" into skutterudite void sites to increase phonon scattering and thus increase the thermoelectric efficiency. Indium filled IrSb3 skutterudites are reported for the first time. Polycrystalline samples of InxIr4Sb12 (0 ≤ x ≤ 0.2) were prepared by solid-state reaction under a gas mixture of 5% H2 and 95% Ar. The solubility limit of InxIr4Sb12 was found to be close to 0.18. Synchrotron X-ray diffraction refinements reveal all InxIr4Sb12 phases crystallized in body-centered cubic structure (space group : Im 3 bar) with ∼8% antimony site vacancy and with indium partially occupying the 16f site. Unlike known rattler filled skutterudites, under synthetic conditions employed, indium filling in IrSb3 significantly increases the electrical resistivity and decreases the Seebeck coefficient (n-type) while reducing the thermal conductivity by ∼30%. The resultant power factor offsets the decrease in total thermal conductivity giving rise to a substantial decrease in ZT. Principal thermoelectric properties of InxM4Sb12 (M = Co, Rh, Ir) phases are compared. As iridium is a 5d transition metal, zero field cooled (ZFC) magnetization were performed to unravel the effect of spin-orbit interaction on the electronic properties. These results serve to advance the understanding of filled skutterudites, and provide additional insight on the less explored smaller "rattlers" and their influence on key thermoelectric properties.

Solid Solutions Formation: Improving the Thermoelectric Properties of Skutterudites

NASA Technical Reports Server (NTRS)

Borshchevsky, A.; Caillat, T.; Fleurial, J. P.

1996-01-01

Materials with skutterudite structure have been known for a long time. Some of them are semiconductors. A typical skutterudite is CoSb(sub 3) and its thermoelectric properties were partially studied in the 1960's. Recently, it has been discovered that many skutterudite compounds are thermoelectrics with promising future.

Neutron and X-ray powder diffraction study of skutterudite thermoelectrics

DOE PAGES

Wang, H.; Kirkham, M. J.; Watkins, T. R.; ...

2016-02-17

N- and p-type filled-skutterudite materials prepared for thermoelectric power generation modules were analyzed by neutron diffraction at the POWGEN beam line of the Spallation Neutron Source (SNS) and X-ray diffraction (XRD). The skutterudite powders were processed by melt spinning, followed by ball milling and annealing. The n-type material consists of Ba–Yb–Co–Sb and the p-type material consists of Di–Fe–Ni–Sb or Di–Fe–Co–Sb (Di = didymium, an alloy of Pr and Nd). Powders for prototype module fabrication from General Motors and Marlow Industries were analyzed in this study. XRD and neutron diffraction studies confirm that both the n- and p-type materials have cubicmore » symmetry. Structural Rietveld refinements determined the lattice parameters and atomic parameters of the framework and filler atoms. The cage filling fraction was found to depend linearly on the lattice parameter, which in turn depends on the average framework atom size. Ultimately, this knowledge may allow the filling fraction of these skutterudite materials to be purposefully adjusted, thereby tuning the thermoelectric properties.« less

Synthesis and Thermoelectric Properties of Partially Double-Filled (Ce1- z Pr z ) y Fe4- x Co x Sb12 Skutterudites

NASA Astrophysics Data System (ADS)

Cha, Ye-Eun; Shin, Dong-Kil; Kim, Il-Ho

2018-06-01

Partially double-filled p-type (Ce1- z Pr z ) y Fe4- x Co x Sb12 ( z = 0.25, 0.75; y = 0.8; x = 0, 0.5, 1.0) skutterudites were synthesized by encapsulated melting and consolidated by hot pressing. The microstructure, phase, charge transport characteristics, and thermoelectric properties of the hot-pressed specimens were analyzed. Detailed measurements indicated that the skutterudite phase was successfully synthesized, but a small amount of a secondary phase (FeSb2) was also identified. However, the amount of the FeSb2 phase decreased with an increase in the Co substitution. Unlike for the filled Ce1- z Pr z Fe4- x Co x Sb12 skutterudites with y = 1, the (Ce,Pr)Sb2 phases were not formed by partial filling with Ce/Pr. The electrical conductivity decreased with increasing temperature, similar to the behavior shown by degenerate semiconductors. The Hall coefficient and the Seebeck coefficients were positive, indicating that all specimens exhibited p-type characteristics. The electrical conductivity and the electronic thermal conductivity decreased with increasing Pr filling and Co substitution because of the decreased carrier concentration caused by charge compensation. A maximum dimensionless figure of merit, ZTmax = 0.84, was obtained at 623 K for (Ce0.75Pr0.25)0.8Fe3CoSb12.

NMR study of partially filled skutterudites AxCo4Sb12 (A = Yb, Ba, Sr, Ca) and BaxYbyCo4Sb12.

NASA Astrophysics Data System (ADS)

Tian, Yefan; Sirusi, Ali; Ross, Joseph; Ballikaya, Sedat; Uher, Ctirad; Chen, Yuqi; Sekine, Chihiro

Partially filled Co-Sb skutterudites have been of considerable interest as thermoelectric materials, particularly with multiple filling for which high ZT values can be obtained. This is due in part to control of phonon thermal conductivity, but also the change in composition leads to subtle changes in electronic behavior as well as magnetism due both to rare earth filler atoms and to native defects. We measured 59Co NMR on several partially filled AxCo4Sb12 skutterudites in order to investigate such behavior. From the T-dependent NMR shifts along with T1 relaxation times we can separate metallic shift contributions from those due to local moments. We compare the results to predicted band-edge behavior with multiple minima, and the estimated g factors, by matching this behavior to transport measurements. Also the behavior of Yb-filled samples provides an estimate of the conduction band mediation of the magnetic response, and we also find magnetic shifts in Ba-doped skutterudite which we address in terms of Co mixed-valence behavior. This work was supported by the Robert A. Welch Foundation, Grant No. A-1526. Synthesis work was partly supported by the Center for Solar and Thermal Energy Conversion and a Grant-in-Aid for Scientific Research (B) (No. 23340092) from the Japan Society.

Charge Transport and Thermoelectric Properties of (Nd1- z Yb z ) y Fe4- x Co x Sb12 Skutterudites

NASA Astrophysics Data System (ADS)

Shin, Dong-Kil; Jang, Kyung-Wook; Choi, Soon-Mok; Lee, Soonil; Seo, Won-Seon; Kim, Il-Ho

2018-06-01

Partially double-filled (Nd1- z Yb z ) y Fe4- x Co x Sb12 ( z = 0.25, 0.75, y = 0.8, and x = 0, 0.5, 1.0) skutterudites were prepared by encapsulated melting, annealing, and hot pressing, and the effects of Nd/Yb partial double filling and Co charge compensation on the microstructure, charge transport, and thermoelectric properties were investigated. All the specimens were transformed to the skutterudite phase together with a few secondary phases such as FeSb2, but FeSb2 formation was suppressed on increasing Co content. Nd and Yb were successfully double-filled in the voids of the skutterudite lattice and Co was well substituted at Fe sites, as indicated by changes in the lattice constant with Nd/Yb filling and Fe/Co substitution. All the specimens showed p-type conduction and exhibited degenerate semiconductor characteristics at temperatures from 323 K to 823 K, and the charge transport properties depended on the filling ratio of Nd and Yb because of the difference between the valencies of Nd and Yb. The electrical conductivity decreased and the Seebeck coefficient increased owing to a decrease in the carrier concentration with increasing Co content. The lattice thermal conductivity decreased because phonon scattering was enhanced by Nd and Yb partial double filling, but partially double-filled specimens did not exhibit a further significant reduction in the lattice thermal conductivity compared with the completely double-filled specimens. A maximum ZT of 0.83 was obtained for (Nd0.75Yb0.25)0.8Fe3CoSb12 at 723 K.

Configuring pnicogen rings in skutterudites for low phonon conductivity

NASA Astrophysics Data System (ADS)

Uher, Ctirad

2013-03-01

During the past dozen or so years, skutterudites have attracted much interest as prospective thermoelectric materials for power-generation applications in the temperature range 500K - 850K. Primary interest was focused on filled forms of skutterudites where loosely-bonded filler species resonantly scatter normal phonon modes of the structure thus reducing the lattice thermal conductivity. Using this approach with multiple fillers and incorporating various forms of nanoinclusions, impressive figures of merit ZT = 1.5-1.7 have been reported with n-type filled skutterudites. Since the dominant heat-carrying modes in skutterudites are associated with vibrations of the pnicogen rings, disruptions of the ring structure by substitutional alloying should be a similarly effective approach of lowering the lattice thermal conductivity. In this talk I discuss our recent work exploring alloying configurations of pnicogen rings that yield particularly low values of the thermal conductivity. We found that compensated double-substitution (replacing two Sb atoms with one atom each from the column IV and column VI elements) is a very effective approach. Our ab initio calculations, in combination with a cluster expansion, have allowed us to identify stable alloy configurations on the Sb rings. Subsequent molecular and lattice dynamics simulations on low energy configurations established the range of atomic displacement parameters and values of the thermal conductivity. Theoretical results turned out to be in good agreement with our experimental thermal conductivity values. Combining both approaches of compensated double-substitution and filling of structural cages should be an effective way of further improving the thermoelectric figure of merit of skutterudites. Work supported by the Center for Solar and Thermal Energy Conversion, and Enegy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0000957

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Electronic and Transport Properties of LaNi4Sb12 Skutterudite: Modified Becke-Johnson Approach

NASA Astrophysics Data System (ADS)

Bhat, Tahir Mohiuddin; Singh, Srishti; Gupta, Dinesh C.

2018-05-01

We carried out an ab initio study of structural, electronic, thermodynamic, and thermoelectric properties of the lanthanum-filled skutterudite, LaNi4Sb12. Generalized gradient approximation and modified Becke-Johnson potentials were employed for the exchange-correlation potential. The electronic structure calculations display the metallic behavior of the compound. The alloy offers low lattice thermal conductivity along with a high Seebeck coefficient with a value of - 158 (μVK-1) at room temperature. The effect of high pressure and temperature on thermal properties like thermal expansion coefficient, heat capacity, and Grüneisen parameter are also investigated by means of a quasi-harmonic Debye model. The large Seebeck coefficient and high power factor exhibited by LaNi4Sb12 make it an attractive candidate for thermoelectric materials.

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

NASA Astrophysics Data System (ADS)

Fu, Yuhao; He, Xin; Zhang, Lijun; Singh, David J.

2018-01-01

We demonstrate that the concept of Goldstone bosons can be exploited for phonon control and thermal conductivity reduction of materials. By studying lattice dynamics of the Sn filled skutterudite SnFe4Sb12 , we find Sn off-centers in its coordination cage in contrast to the common rare earth fillers. This leads to low-frequency Goldstone-like modes below 1 THz associated mainly with Sn motions. Importantly, these involve collective motion of other atoms, especially Sb, in the host skutterudite lattice. The optical modes transversing to the Sn off-centering direction are identified as Goldstone type modes in association with a three-dimensional Mexican-hat-like potential energy surface. The interaction of these collective Goldstone modes with the host heat-carrying phonons is shown to lead to ultralow lattice thermal conductivity.

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe 4 Sb 12

DOE PAGES

Fu, Yuhao; He, Xin; Zhang, Lijun; ...

2018-01-03

Here, we demonstrate that the concept of Goldstone bosons can be exploited for phonon control and thermal conductivity reduction of materials. By studying lattice dynamics of the Sn filled skutterudite SnFe 4Sb 12, we find Sn off-centers in its coordination cage in contrast to the common rare earth fillers. This leads to low-frequency Goldstone-like modes below 1 THz associated mainly with Sn motions. Importantly, these involve collective motion of other atoms, especially Sb, in the host skutterudite lattice. The optical modes transversing to the Sn off-centering direction are identified as Goldstone type modes in association with a three-dimensional Mexican-hat-like potentialmore » energy surface. The interaction of these collective Goldstone modes with the host heat-carrying phonons is shown to lead to ultralow lattice thermal conductivity.« less

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe 4 Sb 12

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Yuhao; He, Xin; Zhang, Lijun

Here, we demonstrate that the concept of Goldstone bosons can be exploited for phonon control and thermal conductivity reduction of materials. By studying lattice dynamics of the Sn filled skutterudite SnFe 4Sb 12, we find Sn off-centers in its coordination cage in contrast to the common rare earth fillers. This leads to low-frequency Goldstone-like modes below 1 THz associated mainly with Sn motions. Importantly, these involve collective motion of other atoms, especially Sb, in the host skutterudite lattice. The optical modes transversing to the Sn off-centering direction are identified as Goldstone type modes in association with a three-dimensional Mexican-hat-like potentialmore » energy surface. The interaction of these collective Goldstone modes with the host heat-carrying phonons is shown to lead to ultralow lattice thermal conductivity.« less

Local structure investigation of Ga and Yb dopants in Co 4 Sb 12 skutterudites

DOE PAGES

Hu, Yanyun; Chen, Ning; Clancy, J. P.; ...

2017-12-29

We report our x-ray absorption spectroscopy studies at both Ga K-edge and Yb L 2-edge to elucidate the local structure of Ga and Yb dopants in Yb xGa yCo 4Sb 12. Our extended x-ray absorption fine structure (EXAFS) data confirm that Ga atoms occupy two crystallographic sites: one is the 24g site replacing Sb, and the other is the 2a site in the off-center void position. We find that the occupancy ratio of these two sites varies significantly as a function of the filling fraction of additional Yb, which exclusively occupies the 2a on-center site. At low concentrations of Yb,more » Ga 24g and Ga 2a dopants coexist and they form a charge-compensated compound defect proposed by Qiu et al. [Adv. Mater. 23, 3194 (2013)]. The Ga 24g occupancy increases gradually with increasing Yb concentration, and almost all Ga occupies the 24g site for the highest Yb concentration (x = 0.4). In addition to the local crystal structure evidence provided by our EXAFS data, we also present x-ray absorption near-edge structure (XANES) spectra, which show a small Ga K-edge energy shift as a function of Yb concentration consistent with the change from predominantly Ga 2a to Ga 24g states. Our result suggests that the increased solubility of Yb in Yb-Ga co-doped Co 4Sb 12 skutterudites is due to the increased Ga 24g electron acceptor, and thus provides an important strategy to optimize the carrier concentration in partially filled skutterudites.« less

Local structure investigation of Ga and Yb dopants in Co4Sb12 skutterudites

NASA Astrophysics Data System (ADS)

Hu, Yanyun; Chen, Ning; Clancy, J. P.; Salvador, James R.; Kim, Chang-Yong; Shi, Xiaoya; Li, Qiang; Kim, Young-June

2017-12-01

We report comprehensive x-ray absorption spectroscopy studies at both the Ga K edge and Yb L2 edge to elucidate the local structure of Ga and Yb dopants in YbxGayCo4Sb12 . Our extended x-ray absorption fine structure (EXAFS) data confirm that Ga atoms occupy two crystallographic sites: one is the 24 g site replacing Sb, and the other is the 2 a site in the off-center void position. We find that the occupancy ratio of these two sites varies significantly as a function of the filling fraction of additional Yb, which exclusively occupies the 2 a on-center site. At low concentrations of Yb, Ga24 g and Ga2 a dopants coexist and they form a charge-compensated compound defect proposed by Qiu et al. [Adv. Funct. Mater. 23, 3194 (2013), 10.1002/adfm.201202571]. The Ga24 g occupancy increases gradually with increasing Yb concentration, and almost all Ga occupies the 24 g site for the highest Yb concentration studied (x =0.4 ). In addition to the local structural evidence provided by our EXAFS data, we also present x-ray absorption near-edge structure (XANES) spectra, which show a small Ga K -edge energy shift as a function of Yb concentration consistent with the change from predominantly Ga2 a to Ga24 g states. Our result suggests that the increased solubility of Yb in Yb-Ga co-doped Co4Sb12 skutterudites is due to the increased Ga24 g electron acceptor, and thus provides an important strategy to optimize the carrier concentration in partially filled skutterudites.

Local structure investigation of Ga and Yb dopants in Co 4 Sb 12 skutterudites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Yanyun; Chen, Ning; Clancy, J. P.

We report our x-ray absorption spectroscopy studies at both Ga K-edge and Yb L 2-edge to elucidate the local structure of Ga and Yb dopants in Yb xGa yCo 4Sb 12. Our extended x-ray absorption fine structure (EXAFS) data confirm that Ga atoms occupy two crystallographic sites: one is the 24g site replacing Sb, and the other is the 2a site in the off-center void position. We find that the occupancy ratio of these two sites varies significantly as a function of the filling fraction of additional Yb, which exclusively occupies the 2a on-center site. At low concentrations of Yb,more » Ga 24g and Ga 2a dopants coexist and they form a charge-compensated compound defect proposed by Qiu et al. [Adv. Mater. 23, 3194 (2013)]. The Ga 24g occupancy increases gradually with increasing Yb concentration, and almost all Ga occupies the 24g site for the highest Yb concentration (x = 0.4). In addition to the local crystal structure evidence provided by our EXAFS data, we also present x-ray absorption near-edge structure (XANES) spectra, which show a small Ga K-edge energy shift as a function of Yb concentration consistent with the change from predominantly Ga 2a to Ga 24g states. Our result suggests that the increased solubility of Yb in Yb-Ga co-doped Co 4Sb 12 skutterudites is due to the increased Ga 24g electron acceptor, and thus provides an important strategy to optimize the carrier concentration in partially filled skutterudites.« less

Exceeding the filling fraction limit: An approach to enhancement of thermoelectric properties of filled - Co4Sb12 skutterudite

NASA Astrophysics Data System (ADS)

Graff, Jennifer Whitney

Currently the world energy usage has nearly tripled since 1950 and is projected to grow at a rate of 1.5% per year and predicted to at least double from the beginning of the millennium to 2050. The United States alone is currently consuming more energy than it can produce (≈ 97 Quadrillion BTU's consumed in 2011).(1) Presently, fossil fuels make up over 85% of our energy landscape, including both the stationary grid (like coal and nuclear power plants) and the mobile grid (automobiles using gas and oil). This presents a major demand for developing methods of saving, storing, and renewing energy. Answers to these existing energy demands must come from a variety of renewable sources including: solar, wind, biomass, geothermal and others. But currently, most renewable sources are only a small part of the big energy picture. One approach to this exponentially growing problem, lies within high efficiency (15%-20%) thermoelectric (TE) materials which address small, yet very important and specific, parts of a bigger problem. Specifically, Co4Sb12-based skutterudites, an increasingly favorable thermoelectric material for mid to high temperature applications (currently used in General Motors TE Generator devices). These materials have the ability to be 'tuned' or controlled thermally and electrically through doping and filling mechanisms, as you will see in this dissertation. However, one of the major drawbacks of TE materials is the difficulty in optimizing both electrical and thermal properties simultaneously. Typically, different control parameters are used in order to enhance the electrical and thermal properties individually. It is very rare to observe optimization of both in a TE material via one control parameter. However, the work presented herein successfully augments all TE properties, with one control variable, by using an approach that can be applied to all doped skutterudites and clathrate materials. Skutterudites are novel materials in that they are a binary system with a crystalline framework and a narrow band gap, so they naturally possess relatively good electrical properties. This dissertation seeks to answer the question: Can we continue to improve the efficiency of one of the leading TE materials in power generation applications -- skutterudites? In trying to answer this question we discovered a material that had never been tested for its TE properties and found that it exhibits behavior not typically observed in these materials as well as showing improvements in all TE properties (electrical and thermal) via one control parameter. We also successfully improved the TE efficiencies of several different filled skutterudites by a single approach which can be applied to other skutterudite and cage-like materials.

Co(x)Ni(4-x)Sb(12-y)Sn(y) Ternary Skutterudites: Processing and Thermoelectric Properties

NASA Technical Reports Server (NTRS)

Mackey, Jon; Sehirlioglu, Alp; Dynys, Fred

2014-01-01

Skutterudites have proven to be a useful thermoelectric system as a result of their high figure of merit, favorable mechanical properties, and good thermal stability. Binary skutterudites have received the majority of interest in recent years, as a result of successful double and triple filling schemes. Ternary skutterudites, such as Ni4Sb7Sn5, also demonstrate good thermoelectric performance, with high power factor and low thermal conductivity. Ternary skutterudites, as contrasted to binary systems, provide more possibility for tuning electronic structure as substitutions can be studied on three elements. The Co(x)Ni(4-x)Sb(12-y)Sn(y) system has been investigated as both a p- and n-type thermoelectric material, stable up to 200 C. The system is processed through a combination of solidification, mechanical alloying, and hot pressing steps. Rietveld structure refinement has revealed an interesting occupancy of Sn on both the 24g Wyckoff position with Sb as well as the 2a position as a rattler. In addition to thermoelectric properties, detailed processing routes have been investigated on the system.

In-Filled La0.5Co4Sb12 Skutterudite System with High Thermoelectric Figure of Merit

NASA Astrophysics Data System (ADS)

Bashir, Mohamed Bashir Ali; Said, Suhana Mohd; Sabri, Mohd Faizul Mohd; Miyazaki, Yuzuru; Shnawah, Dhafer Abdulameer; Shimada, Masanori; Salleh, Mohd Faiz Mohd; Mahmood, Mohamad Syafie; Salih, Ethar Yahya; Fitriani, Fitriani; Elsheikh, Mohamed Hamid

2018-04-01

The contribution of In addition to the La0.5Co4Sb12 skutterudite structure to improve its thermoelectric properties has been demonstrated. In x La0.5Co4Sb12 (0 ≤ x ≤ 0.3) samples were prepared through mechanical alloying followed by spark plasma sintering. Characterization of the phase structure and morphology of the sintered In x La0.5Co4Sb12 bulk samples was carried out using x-ray diffraction (XRD) analysis, scanning electron microscopy, and energy-dispersive x-ray spectroscopy. Rietveld analysis of the XRD spectra indicated that double filling at the 2a (000) interstitial site with La and In was successfully achieved, significantly improving the thermoelectric performance of the La0.5Co4Sb12 compound through simultaneous increase in the electrical conductivity and Seebeck coefficient. A maximum power factor of 3.39 × 10-3 W/ m-K2 was recorded at 644 K for the In0.3La0.5Co4Sb12 sample, more than 96% of that of the La0.5Co4Sb12 sample. Double filling also effectively reduced the lattice thermal conductivity by about 46%, thus demonstrating that the overall improvement in ZT was primarily due to the reduced thermal conductivity. A maximum ZT value of 1.15 was achieved at 692 K for In0.3La0.5Co4Sb12.

Unusual Phase Diagram of CeOs 4Sb 12

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, P. -C.; Goddard, P. A.; Maple, M. B.

2017-03-01

Filled skutterudite compounds, with the formula MT 4X 12, where M is an alkali metal, alkaline-earth, lanthanide, or actinide, T is Fe, Ru, or Os, and X is P, As, or Sb, display a wide variety of interesting phenomena caused by strong electron correlations [1]. Among these, the three compounds CeOs 4Sb 12, PrOs 4Sb 12, and NdOs 4Sb 12, formed by employing Periodic Table neighbors for M, span the range from an antiferromagnetic (AFM) semimetal (M = Ce) via a 1.85 K unconventional (quadrupolar-fluctuation mediated) superconductor (M = Pr) to a 1 K ferromagnet (FM; M = Nd). Inmore » the course of an extended study of these compounds, we uncovered an unusual phase diagram for CeOs 4Sb 12.« less

Panoscopic approach for high-performance Te-doped skutterudite

DOE PAGES

Liang, Tao; Su, Xianli; Yan, Yonggao; ...

2017-02-24

One-step plasma-activated sintering (OS-PAS) fabrication of single-phase high-performance CoSb 3-based skutterudite thermoelectric material with a hierarchical structure on a time scale of a few minutes is first reported here. The formation mechanism of the CoSb 3 phase and the effects of the current and pressure fields on the phase transformation and microstructure evolution are studied in the one-step PAS process. The application of the panoscopic approach to this system and its effect on the transport properties are investigated. The results show that the hierarchical structure forms during the formation of the skutterudite phase under the effects of both current andmore » sintering pressure. The samples fabricated by the OS-PAS technique have defined hierarchical structures, which scatter phonons more intensely over a broader range of frequencies and significantly reduce the lattice thermal conductivity. High-performance bulk Te-doped skutterudite with the maximum ZT of 1.1 at 820 K for the composition CoSb 2.875Te 0.125 was obtained. Such high ZT values rival those obtained from single filled skutterudites. As a result, this newly developed OS-PAS technique enhances the thermoelectric performance, dramatically shortens the synthesis period and provides a facile method for obtaining hierarchical thermoelectric materials on a large scale.« less

Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

DOE PAGES

Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei; ...

2017-04-25

Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spinmore » polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3 skutterudite, a class of materials with important fundamental and application implications for thermoelectrics and spintronics.« less

Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei

Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spinmore » polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3 skutterudite, a class of materials with important fundamental and application implications for thermoelectrics and spintronics.« less

Lattice-dynamical model for the filled skutterudite LaFe4Sb12: Harmonic and anharmonic couplings

NASA Astrophysics Data System (ADS)

Feldman, J. L.; Singh, D. J.; Bernstein, N.

2014-06-01

The filled skutterudite LaFe4Sb12 shows greatly reduced thermal conductivity compared to that of the related unfilled compound CoSb3, although the microscopic reasons for this are unclear. We calculate harmonic and anharmonic force constants for the interaction of the La filler atom with the framework atoms. We find that force constants show a general trend of decaying rapidly with distance and are very small for the interaction of the La with its next-nearest-neighbor Sb and nearest-neighbor La. However, a few rather long-range interactions, such as with the next-nearest-neighbor La and with the third neighbor Sb, are surprisingly strong, although still small. We test the central-force approximation and find significant deviations from it. Using our force constants we calculate a bare La mode Gruneisen parameter and find a value of 3-4, substantially higher than values associated with cage atom anharmonicity, i.e., a value of about 1 for CoSb3 but much smaller than a previous estimate [Bernstein et al., Phys. Rev. B 81, 134301 (2010), 10.1103/PhysRevB.81.134301]. This latter difference is primarily due to the previously used overestimate of the La-Fe cubic force constants. We also find a substantial negative contribution to this bare La Gruneisen parameter from the aforementioned third-neighbor La-Sb interaction. Our results underscore the need for rather long-range interactions in describing the role of anharmonicity on the dynamics in this material.

Skutterudite Compounds For Power Semiconductor Devices

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre; Caillat, Thierry; Borshchevsky, Alexander; Vandersande, Jan

1996-01-01

New semiconducting materials with p-type carrier mobility values much higher than state-of-art semiconductors discovered. Nine compounds, antimonides CoSb(sub3), RhSb(sub3), IrSb(sub3), arsenides CoAs(sub3), RhAs(sub3), IrAs(sub3), and phosphides CoP(sub3), RhP(sub3) and IrP(sub3), exhibit same skutterudite crystallographic structure and form solid solutions of general composition Co(1-x-y)RH(x)Ir(y)P(1-w-z)As(w)Sb(z). Materials exhibit high hole mobilities, high doping levels, and high electronic figures of merit. Some compositions show great potential for application to thermoelectric devices.

Advanced thermoelectric materials with enhanced crystal lattice structure and methods of preparation

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

1998-01-01

New skutterudite phases including Ru.sub.0.5 Pd.sub.0.5 Sb.sub.3, RuSb.sub.2 Te, and FeSb.sub.2 Te, have been prepared having desirable thermoelectric properties. In addition, a novel thermoelectric device has been prepared using skutterudite phase Fe.sub.0.5 Ni.sub.0.5 Sb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor compounds and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor materials having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using powder metallurgy techniques. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities and good Seebeck coefficients. These materials have low thermal conductivity and relatively low electrical resistivity, and are good candidates for low temperature thermoelectric applications.

Preparation and Some Properties of N-Type IrxCo1-xSB3 Solid Solutions

NASA Technical Reports Server (NTRS)

Caillat, Thierry

1995-01-01

A number of studies have been recently devoted to the preparation and characterization of binary skutterudite materials to investigate their potential as advanced thermoelectric materials. These studies show that the potential of these binary skutterudite compounds is limited because of their relatively large thermal conductivity. In order to achieve high thermoelectric figure of merits for these materials, efforts should focus on thermal conductivity reduction. Recent results obtained on n-type CoSb3 and IrSb3 compounds have shown that n-type skutterudite materials might have a better potential for thermoelectric applications than p-type materials. The thermoelectric properties of p-type IrxCo1-xSb3 solid solutions have been recently investigated and it was shown that a substantial reduction in thermal conductivity was achieved. We prepared and measured some properties of n-type IrxCo1-xSb3 solid solutions. The samples are characterized by large Seebeck coefficient values and significantly lower thermal conductivity values than those measured on the binary compounds CoSb3 and IrSb3. A maximum ZT value of about 0.4 was obtained at a temperature of about 300(deg)C. Improvements in the figure of merit are possible in this system by optimization of the doping level.

High-performance n-type Yb xCo 4Sb 12: from partially filled skutterudites towards composite thermoelectrics

DOE PAGES

Wang, Shanyu; Salvador, James R.; Yang, Jiong; ...

2016-07-01

The filling fraction limit (FFL) of skutterudites, that is, the complex balance of formation enthalpies among different species, is an intricate but crucial parameter for achieving high thermoelectric performance. In this work, we synthesized a series of Yb xCo 4Sb 12 samples with x=0.2–0.6 and systemically studied the FFL of Yb, which is still debated even though this system has been extensively investigated for decades. Our combined experimental efforts of X-ray diffraction, microstructural and quantitative compositional analyses clearly reveal a Yb FFL of ~0.29 in CoSb 3, which is consistent with previous theoretical calculations. For the excess Yb in samplesmore » with x>0.35 mainly form metallic YbSb 2 precipitates, the Fermi level increases significantly and thus increases the electrical conductivity and decreasing the Seebeck coefficient. Our result is further corroborated by the numerical calculations based on the Bergman’s composite theory, which accurately reproduces the transport properties of the x>0.35 samples based on nominal Yb 0.35Co 4Sb 12 and YbSb 2 composites. A maximum ZT of 1.5 at 850 K is achieved for Yb 0.3Co 4Sb 12, which is the highest value for a single-element-filled CoSb 3. The high ZT originates from the high-power factor (in excess of 50 μW cm -K -2) and low lattice thermal conductivity (well below 1.0 W m -K -1). More importantly, the large average ZTs, for example, ~1.05 for 300–850 K and ~1.27 for 500–850 K, are comparable to the best values for n-type skutterudites. The high thermoelectric and thermomechanical performances and the relatively low air and moisture sensitivities of Yb make Yb-filled CoSb 3, a promising candidate for large-scale power generation applications.« less

FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shankar, A., E-mail: amitshan2009@gmail.com; Rai, D.P.; Chettri, Sandeep

2016-08-15

We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12} using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconductingmore » nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.« less

Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites

PubMed Central

Shi, Xiaoya; Yang, Jiong; Wu, Lijun; Salvador, James R.; Zhang, Cheng; Villaire, William L.; Haddad, Daad; Yang, Jihui; Zhu, Yimei; Li, Qiang

2015-01-01

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co4Sb12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing the Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively. PMID:26456013

Band structure engineering and thermoelectric properties of charge-compensated filled skutterudites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Xiaoya; Yang, Jiong; Wu, Lijun

2015-10-12

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co 4Sb 12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing themore » Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively.« less

Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites

NASA Astrophysics Data System (ADS)

Shi, Xiaoya; Yang, Jiong; Wu, Lijun; Salvador, James R.; Zhang, Cheng; Villaire, William L.; Haddad, Daad; Yang, Jihui; Zhu, Yimei; Li, Qiang

2015-10-01

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co4Sb12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing the Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively.

Investigation of superconducting and normal-state properties of the filled-skutterudite system PrPt 4 Ge 12 - x Sb x

DOE PAGES

Jeon, I.; Huang, K.; Yazici, D.; ...

2016-03-07

We report a study of the superconducting and normal-state properties of the filled-skutterudite system PrPt 4Ge 12 - x Sb x. Polycrystalline samples with Sb concentrations up to x = 5 were synthesized and investigated by means of x-ray diffraction, electrical resistivity, magnetic susceptibility, and specific heat measurements. We observed a suppression of superconductivity with increasing Sb substitution up to x = 4 , above which no signature of superconductivity was observed down to 140 mK. The Sommerfeld coefficient, γ , of superconducting specimens decreases with increasing x up to x = 3 , suggesting that superconductivity may depend onmore » the density of electronic states in this system. Finally, the specific heat for x = 0.5 exhibits an exponential temperature dependence in the superconducting state, reminiscent of a nodeless superconducting energy gap. Here we observed evidence for a weak “rattling” mode associated with the Pr ions, characterized by an Einstein temperature Θ E ~ 60 K for 0 ≤ x ≤ 5 ; however, the rattling mode may not play any role in suppressing superconductivity.« less

Complex doping of group 13 elements In and Ga in caged skutterudite CoSb 3

DOE PAGES

Xi, Lili; Qiu, Yting; Zheng, Shang; ...

2014-12-12

The complex doping behavior of Ga and In in CoSb 3 has been investigated using ab initio total-energy calculations and thermodynamics. The formation energies of void filling, Sb substitution and complex dual-site occupancy defects with different charge states, and their dependence on chemical potentials of species, were studied. Results show that Ga predominantly forms dual-site 2Ga VF–Ga Sb defects and substitutes for Sb only at very high Fermi levels or electron concentrations. In, on the other hand, can play multiple roles in skutterudites, including filling in the crystalline voids, substituting for Sb atoms or forming dual-site occupancy, among which themore » fully charge-compensated dual-site defects (2In VF–In Sb and 4In VF–2In Sb) are dominant. The equilibrium concentration ratio of impurities at void-filling sites to those at Sb-substitution sites for Ga-doped CoSb 3 is very close to be 2:1, while this value markedly deviates from 2:1 for In-doped CoSb 3. Furthermore, the 2:1 ratio of Ga doping in CoSb 3 leads to low electron concentration (~2 × 10 19 cm –3) and makes the doped system a semiconductor.« less

Thermoelectric and mechanical properties on misch metal filled p-type skutterudites Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahal, Tulashi; Jie, Qing; Dahal, Keshab

2015-02-07

Most of the recent work focused on improving the dimensionless figure-of-merit, ZT, of p-type skutterudites uses one or two fillers to tune the electrical and thermal properties. Considering the fact that the different fillers with varying atomic mass and ionic radii can vibrate with different amplitudes to scatter phonons of different mean free paths, we synthesized misch metal filled p-type skutterudites Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12} (where Mm is La{sub 0.25}Ce{sub 0.5}Pr{sub 0.05}Nd{sub 0.15}Fe{sub 0.03}, called misch metal). The samples were synthesized by hot pressing nano-powder made by ball milling the annealed ingot of Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12} withmore » varying concentration of cobalt, x. By tuning the Fe/Co ratio, we achieved a thermal conductivity of ∼2 W m{sup −1} K{sup −1} at room temperature and ∼2.3 W m{sup −1} K{sup −1} at about 530 °C and a power factor of ∼30 μW cm{sup −1} K{sup −2} at about 425 °C in Mm{sub 0.9}Fe{sub 3.1}Co{sub 0.9}Sb{sub 12}, leading to a peak ZT ∼1.1 at about 425 °C. The nano-indentation experiment reveals that hardness and elastic modulus of the material is about 4.2 GPa and 116 GPa, respectively.« less

Superstructure and physical properties of skutterudite-related phase CoGe1.5Se1.5

NASA Astrophysics Data System (ADS)

Liang, Y.; Fang, B.; Zhu, X. M.; Liang, M. M.

2017-03-01

CoGe1.5Se1.5 skutterudite-related phase with a homogeneity range has been synthesized by solid-state reaction. The phase purity, homogeneity range, crystal structure, thermal stability and electrical resistivity were studied. XRD data indicates that CoGe1.5Se1.5 crystallized in a modification of the skutterudite CoAs3 type structure with space group R\\bar{3} (a = b = 11.751(1) Å, c = 14.36(1) Å). HRTEM-SAED shows more information about the superstructure to confirm the rhombohedral symmetry with space group R\\bar{3}. The lattice parameter of this skutterudite-related phase was found to be dependent on the concentration of Ge and Se. CoGe1.5Se1.5 decomposed between 1073 K and 1173 K under argon atmosphere investigated by in-situ XRD, suggesting a good thermal stability. CoGe1.49Se1.42, CoGe1.43Se1.34 and CoGe1.50Se1.15 dense bulk samples were obtained by hot-press technique. The chemical composition detected by FESEM/EDS suggests the homogeneity range and the existence of voids at framework positions. The electrical resistivity of the compounds decreases with increasing temperature, acting as a semiconductor. The chemical composition has a big influence on the value of electrical resistivity and energy gap.

Rattler behavior in As skutterudites and oxy-skutterudites

NASA Astrophysics Data System (ADS)

Bridges, Frank; Car, Brad; Hoffman-Stapleton, Mikaela; Keiber, Trevor; Sutton, Logan; Maple, M. Brian

2014-03-01

We report EXAFS measurements for the series CeX4As12 (X = Fe, Ru, Os) and NdCu3Ru4O12 as a function of temperature for most elements in the structure. In each case the rare earth atom is a ``rattler'' atom, with a low Einstein temperature while the skutterudite cage structure is relatively stiff. From temperature dependencies of the correlated Debye model for the cage atoms, one can estimate the effective spring constant for various atom pairs. We also find for the oxy-skutterudites that the planar CuO4 sub-structure is very stiff, and likely vibrates as a rigid unit. We compare the behavior of the As-skutterudites with other skutterudites and with the oxy-skutterudites, and discuss in terms of the rigid cage model. The second neighbor pair Ce-X for the As-skutterudites is softer than expected while for the oxy-skutterudites the second neighbor Nd-Ru pair is stiffer than the nearest neighbor Nd-O pair. Models are need to explore this behavior. Support: NSF DMR1005568.

Changes in microstructure and physical properties of skutterudites after severe plastic deformation.

PubMed

Rogl, Gerda; Grytsiv, Andriy; Bursik, Jiri; Horky, Jelena; Anbalagan, Ramakrishnan; Bauer, Ernst; Mallik, Ramesh Chandra; Rogl, Peter; Zehetbauer, Michael

2015-02-07

The best p-type skutterudites with ZT > 1.1 so far are didymium (DD) filled, Fe/Co substituted, Sb-based skutterudites. DD0.68Fe3CoSb12 was prepared using an annealing-reacting-melting-quenching technique followed by ball milling and hot pressing. After severe plastic deformation via high-pressure torsion (HPT), no phase changes but particular structural variations were achieved, leading to modified transport properties with higher ZT values. Although after measurement-induced heating some of the HPT induced defects were annealed out, a still attractive ZT-value was preserved. In this paper we focus on explanations for these changes via TEM investigations, Raman spectroscopy and texture measurements. The grain sizes and dislocation densities, evaluated from TEM images, showed that (i) the majority of cracks generated during high-pressure torsion are healed during annealing, leaving only small pores, that (ii) the grains have grown, and that (iii) the dislocation density is decreased. While Raman spectra indicate that after HPT processing and annealing the vibration modes related to the shorter Sb-Sb bonds in the Sb4 rings are more affected than those related to the longer Sb-Sb bonds, almost no visible changes were observed in the pole intensity and/or orientation.

Thermoelectric skutterudite compositions and methods for producing the same

DOEpatents

Ren, Zhifeng; Yang, Jian; Yan, Xiao; He, Qinyu; Chen, Gang; Hao, Qing

2014-11-11

Compositions related to skutterudite-based thermoelectric materials are disclosed. Such compositions can result in materials that have enhanced ZT values relative to one or more bulk materials from which the compositions are derived. Thermoelectric materials such as n-type and p-type skutterudites with high thermoelectric figures-of-merit can include materials with filler atoms and/or materials formed by compacting particles (e.g., nanoparticles) into a material with a plurality of grains each having a portion having a skutterudite-based structure. Methods of forming thermoelectric skutterudites, which can include the use of hot press processes to consolidate particles, are also disclosed. The particles to be consolidated can be derived from (e.g., grinded from), skutterudite-based bulk materials, elemental materials, other non-Skutterudite-based materials, or combinations of such materials.

Thermoelectric Skutterudite Compositions and Methods for Producing the Same

NASA Technical Reports Server (NTRS)

Yang, Jian (Inventor); Yan, Xiao (Inventor); Ren, Zhifeng (Inventor); Hao, Qing (Inventor); He, Qinyu (Inventor); Chen, Gang (Inventor)

2014-01-01

Compositions related to skutterudite-based thermoelectric materials are disclosed. Such compositions can result in materials that have enhanced ZT values relative to one or more bulk materials from which the compositions are derived. Thermoelectric materials such as n-type and p-type skutterudites with high thermoelectric figures-of-merit can include materials with filler atoms and/or materials formed by compacting particles (e.g., nanoparticles) into a material with a plurality of grains each having a portion having a skutterudite-based structure. Methods of forming thermoelectric skutterudites, which can include the use of hot press processes to consolidate particles, are also disclosed. The particles to be consolidated can be derived from (e.g., grinded from), skutterudite-based bulk materials, elemental materials, other non-Skutterudite-based materials, or combinations of such materials.

Dispersion of Multi-Walled Carbon Nanotubes in Skutterudites and Its Effect on Thermoelectric and Mechanical Properties.

PubMed

Schmitz, Andreas; Schmid, Carolin; de Boor, Johannes; Müller, Eckhard

2017-03-01

Filled cobalt-antimony based skutterudites have proven themselves as very promising thermoelectric materials for generator applications in an intermediate temperature range between 400 and 800 K due to their high figure of merit. Besides the functional thermoelectric properties also the skutterudites’ mechanical properties play an important role to withstand external mechanical and internal thermomechanical loads during operation. Properties of interest are hardness as well as fracture toughness and resistance to fatigue. Carbon nano tubes are well known for their high tensile strength and may therefore be used to increase the mechanical strength of composite materials. Additionally, the thermoelectric properties of the composite material might benefit from the high electrical conductivity of carbon nano tubes and increased phonon scattering at interfaces between matrix and carbon nano tube. A main precondition for benefiting from embedded nano-tubes is to achieve a homogeneous distribution of the CNTs and good adhesion between carbon nano tube and matrix material. In this work we present the influence of the introduction of multi-walled carbon nano tubes on the thermoelectric and mechanical properties of p-type skutterudites Ce(0.14)La(0.06)Co(2)Fe(2)Sb(12). The influence of different carbon nano tube concentrations and preparation routes on the resulting composite material’s thermoelectric, mechanical and microstructural properties is studied. A reduction of electrical and thermal conductivity as well as fracture strength is observed with increasing carbon nano tube content which is attributed to strong agglomeration of the nano tubes. The results underline the pivotal role of a homogeneous distribution of the carbon nano tubes for improving the mechanical properties of skutterudites.

Coating Thermoelectric Devices To Suppress Sublimation

NASA Technical Reports Server (NTRS)

Sakamoto, Jeffrey; Caillat, Thierry; Fleurial, Jean-Pierre; Snyder, G. Jeffrey

2007-01-01

A technique for suppressing sublimation of key elements from skutterudite compounds in advanced thermoelectric devices has been demonstrated. The essence of the technique is to cover what would otherwise be the exposed skutterudite surface of such a device with a thin, continuous film of a chemically and physically compatible metal. Although similar to other sublimation-suppression techniques, this technique has been specifically tailored for application to skutterudite antimonides. The primary cause of deterioration of most thermoelectric materials is thermal decomposition or sublimation - one or more elements sublime from the hot side of a thermoelectric couple, changing the stoichiometry of the device. Examples of elements that sublime from their respective thermoelectric materials are Ge from SiGe, Te from Pb/Te, and now Sb from skutterudite antimonides. The skutterudite antimonides of primary interest are CoSb3 [electron-donor (n) type] and CeFe(3-x)Co(x)Sb12 [electron-acceptor (p) type]. When these compounds are subjected to typical operating conditions [temperature of 700 C and pressure <10(exp -5) torr (0.0013 Pa)], Sb sublimes from their surfaces, with the result that Sb depletion layers form and advance toward their interiors. As the depletion layer advances in a given device, the change in stoichiometry diminishes the thermal-to-electric conversion efficiency of the device. The problem, then, is to prevent sublimation, or at least reduce it to an acceptably low level. In preparation for an experiment on suppression of sublimation, a specimen of CoSb3 was tightly wrapped in a foil of niobium, which was selected for its chemical stability. In the experiment, the wrapped specimen was heated to a temperature of 700 C in a vacuum of residual pressure <10(exp -5) torr (0.0013 Pa), then cooled and sectioned. Examination of the sectioned specimen revealed that no depletion layer had formed, indicating the niobium foil prevented sublimation of antimony at 700 C. This was a considerable improvement, considering that uncoated CoSb3 had been found to decompose to form the lowest antimonide at the surface at only 600 C. Evidently, because the mean free path of Sb at the given temperature and pressure was of the order of tens of centimeters, any barrier closer than tens of centimeters (as was the niobium foil) would have suppressed transport of Sb vapor, thereby suppressing sublimation of Sb

Synthesis and thermoelectric properties of Nd-single filled p-type skutterudites

NASA Astrophysics Data System (ADS)

Wu, Hong; Shaheen, Nusrat; Yang, Heng-Quan; Peng, Kun-Ling; Shen, Xing-Chen; Wang, Guo-Yu; Lu, Xu; Zhou, Xiao-Yuan

2018-04-01

Not Available Project supported by the National Natural Science Foundation of China (Grant Nos. 11674040, 11404044, 51472036, 51672270, and 51401202), the Fundamental Research Funds for the Central Universities (Grant No. 106112016CDJZR308808), the 100 Talent Program of the Chinese Academy of Sciences (Grant No. 2013-46), and the Project for Fundamental and Frontier Research in Chongqing, China (Grant No. CSTC2015JCYJBX0026).

Thermoelectric properties of Co(x)Ni(4-x)Sb(12-y)Sn(y) ternary skutterudites

NASA Technical Reports Server (NTRS)

Mackey, Jon A.; Dynys, Frederick W.; Sehirlioglu, Alp

2014-01-01

Thermoelectric materials based on the skutterudite crystal structure have demonstrated enhanced performance (ZT greater than 1), along with good thermal stability and favorable mechanical properties. Binary skutterudites, with single and multiple fillers, have been intensively studied in recent years. Compared to binary skutterudites, the ternary systems have received less attention, e.g. Ni4Sb8Sn4. Ternary skutterudites are isoelectronic variants of binary skutterudites; cation substitutions appear to be isostructural to their binary analogues. In general, ternary skutterudites exhibit lower thermal conductivity. Ternary systems of Ni4Bi8Ge4, Ni4Sb8Ge4, and Ni4Sb8Sn4 were investigated using combined solidification and sintering steps. Skutterudite formation was not achieved in the Ni4Bi8Ge4 and Ni4Sb8Ge4 systems; skutterudite formation occurred in Ni4Sb8Sn4 system. P-type material was achieved by Co substitution for Ni. Thermoelectric properties were measured from 298 K to 673 K for Ni4Sb8Sn4, Ni4 Sb7Sn5 and Co2Ni2Sb7Sn5. N-type Ni4Sb8Sn4 exhibit the highest figure of merit of 0.1 at 523 K.

Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

DOE PAGES

Hu, Chongze; Ni, Peter; Zhan, Li; ...

2018-01-30

We report that CoSb 3-based skutterudites have been a benchmark mid-temperature thermoelectric material under intensive experimental and theoretical studies for decades. Doping and filling, to the first order, alter the crystal lattice constant of CoSb 3 in the context of “chemical pressure.” In this work, we employed ab initio density functional theory in conjunction with semiclassical Boltzmann transport theory to investigate the mechanical properties and especially how hydrostatic loadings, i.e., “physical pressure,” impact the electronic band structure, Seebeck coefficient, and power factor of pristine CoSb 3. It is found that hydrostatic pressure enlarges the band gap, suppresses the density ofmore » states (DOS) near the valence band edge, and fosters the band convergence between the valley bands and the conduction band minimum (CBM). By contrast, hydrostatic tensile reduces the band gap, increases the DOS near the valence band edge, and diminishes the valley bands near the CBM. Therefore, applying hydrostatic pressure provides an alternative avenue for achieving band convergence to improve thermoelectric properties of N-type CoSb 3, which is further supported by our carrier concentration studies. Lastly, these results provide valuable insight into the further improvement of thermoelectric performance of CoSb 3-based skutterudites via a synergy of physical and chemical pressures.« less

Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

DOE PAGES

Qiu, Wujie; Xi, Lili; Wei, Ping; ...

2014-10-06

Understanding thermal and phonon transport in solids has been of great importance in many disciplines such as thermoelectric materials, which usually requires an extremely low lattice thermal conductivity (LTC). Here, by analyzing the finite-temperature structural and vibrational characteristics of typical thermoelectric compounds such as filled skutterudites and Cu 3SbSe 3, we demonstrate a concept of part-crystalline part-liquid state in the compounds with chemical-bond hierarchy, in which certain constituent species weakly bond to other part of the crystal. Such a material could intrinsically manifest the coexistence of rigid crystalline sublattices and other fluctuating noncrystalline sublattices with thermally induced large-amplitude vibrations andmore » even flow of the group of species atoms, leading to atomic-level heterogeneity, mixed part-crystalline part-liquid structure, and thus rattling-like thermal damping due to the collective soft-mode vibrations similar to the Boson peak in amorphous materials. Lastly, the observed abnormal LTC close to the amorphous limit in these materials can only be described by an effective approach that approximately treats the rattling-like damping as a “resonant” phonon scattering.« less

Enhancement of thermoelectric performance with pressure in Ce0.8Fe3CoSb12.1

NASA Astrophysics Data System (ADS)

Jacobsen, M. K.; Liu, W.; Li, B.

2014-09-01

Transport properties (resistivity, thermal conductivity, and Seebeck coefficient) and sound velocities have been determined for the skutterudite Ce0.8Fe3CoSb12.1 with pressure up to 14 GPa. From these measurements, high pressure anomalous features were found in all transport properties. By correlating these with results from previous x-ray work, it has been determined that there is likely an electronic topological transition in this material induced by pressure. This is possibly due to the known pressure variation of valence in the void-filling Ce atom and has been found to induce an improved figure of merit at higher pressures, which shows a nearly two-fold increase with applied pressure. At higher pressures, it was determined that this anomalous behavior is suppressed and is possibly induced by insertion of Sb from the cage into the remaining central voids of the structure, similar to that seen in the CoSb3 parent compound.

Semiconductor apparatus utilizing gradient freeze and liquid-solid techniques

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

1998-01-01

Transition metals of Group VIII (Co, Rh and Ir) have been prepared as semiconductor compounds with the general formula TSb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor compounds and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor materials having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using vertical gradient freezing techniques and/or liquid phase sintering techniques. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities (up to 1200 cm.sup.2.V.sup.-1.s.sup.-1) and good Seebeck coefficients (up to 150 .mu.VK.sup.-1 between 300.degree. C. and 700.degree. C.). Optimizing the transport properties of semiconductor materials prepared from elemental mixtures Co, Rh, Ir and Sb resulted in a substantial increase in the thermoelectric figure of merit (ZT) at temperatures as high as 400.degree. C. for thermoelectric elements fabricated from such semiconductor materials.

Preparation and Thermoelectric Properties of the Skutterudite-Related Phase Ru(0.5)Pd(0.5)Sb3

NASA Technical Reports Server (NTRS)

Caillat, T.; Kulleck, J.; Borshchevsky, A.; Fleurial, J.-P.

1996-01-01

A new skutterudite phase Ru(0.5)Pd(0.5)Sb3 was prepared. This new phase adds to a large number of already known materials with the skutterudite structure which have shown good potential for thermoelectric applications. Single phase, polycrystalline samples were prepared and characterized by x-ray analysis, electron probe microanalysis, density, sound velocity, thermal-expansion coefficient, and differential thermal analysis measurements. Ru(0.5)Pd(0.5)Sb3 has a cubic lattice, space group Im3 (T(sup 5, sub h)), with a = 9.298 A and decomposes at about 920 K. The Seebeck coefficient, the electrical resistivity, the Hall effect, and the thermal conductivity were measured on hot-pressed samples over a wide range of temperatures. Preliminary results show that Ru(0.5)Pd(0.5)Sb3 behaves as a heavily doped semiconductor with an estimated band gap of about 0.6 eV. The lattice thermal conductivity of Ru(0.5)Pd(0.5)Sb3 is substantially lower than that of the binary isostructural compounds CoSb3 and IrSb3. The unusually low thermal conductivity might be explained by additional hole and charge transfer phonon scattering in this material. The potential of this material for thermoelectric applications is discussed.

Mo/Ti Diffusion Bonding for Making Thermoelectric Devices

NASA Technical Reports Server (NTRS)

Sakamoto, Jeffrey; Kisor, Adam; Caillat, Thierry; Lara, Liana; Ravi, Vilupanur; Firdosy, Samad; Fleuiral, Jean-Pierre

2007-01-01

An all-solid-state diffusion bonding process that exploits the eutectoid reaction between molybdenum and titanium has been developed for use in fabricating thermoelectric devices based on skutterudite compounds. In essence, the process is one of heating a flat piece of pure titanium in contact with a flat piece of pure molybdenum to a temperature of about 700 C while pushing the pieces together with a slight pressure [a few psi (of the order of 10 kPa)]. The process exploits the energy of mixing of these two metals to form a strong bond between them. These two metals were selected partly because the bonds formed between them are free of brittle intermetallic phases and are mechanically and chemically stable at high temperatures. The process is a solution of the problem of bonding hot-side metallic interconnections (denoted hot shoes in thermoelectric jargon) to titanium-terminated skutterudite n and p legs during the course of fabrication of a unicouple, which is the basic unit cell of a thermoelectric device (see figure). The hot-side operating temperature required for a skutterudite thermoelectric device is 700 C. This temperature precludes the use of brazing to attach the hot shoe; because brazing compounds melt at lower temperatures, the hot shoe would become detached during operation. Moreover, the decomposition temperature of one of the skutterudite compounds is 762 C; this places an upper limit on the temperature used in bonding the hot shoe. Molybdenum was selected as the interconnection metal because the eutectoid reaction between it and the titanium at the ends of the p and n legs has characteristics that are well suited for this application. In addition to being suitable for use in the present bonding process, molybdenum has high electrical and thermal conductivity and excellent thermal stability - characteristics that are desired for hot shoes of thermoelectric devices. The process takes advantage of the chemical potential energy of mixing between molybdenum and titanium. These metals have a strong affinity for each other. They are almost completely soluble in each other and remain in the solid state at temperatures above the eutectoid temperature of 695 C. As a result, bonds formed by interdiffusion of molybdenum and titanium are mechanically stable at and well above the original bonding temperature of about 700 C. Inasmuch as the bonds are made at approximately the operating temperature, thermomechanical stresses associated with differences in thermal expansion are minimized.

Phase stability and lattice thermal conductivity reduction in CoSb{sub 3} skutterudites, doped with chalcogen atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Battabyal, M., E-mail: manjusha.battabyal@project.arci.res.in; Priyadarshini, B.; Gopalan, R.

We report a significant reduction in the lattice thermal conductivity of the CoSb{sub 3} skuttertudites, doped with chalcogen atoms. Te/Se chalcogen atoms doped CoSb{sub 3} skutterudite samples (Te{sub 0.1}Co{sub 4}Sb{sub 12}, Se{sub 0.1}Co{sub 4}Sb{sub 12}, Te{sub 0.05}Se{sub 0.05}Co{sub 4}Sb{sub 12}) are processed by ball milling and spark plasma sintering. X-ray diffraction data combined with energy dispersive X-ray spectra indicate the doping of Te/Se chalcogen atoms in the skutterudite. The temperature dependent X-ray diffraction confirms the stability of the Te/Se doped CoSb{sub 3} skutterudite phase and absence of any secondary phase in the temperature range starting from 300 K to 773more » K. The Raman spectroscopy reveals that different chalcogen dopant atoms cause different resonant optical vibrational modes between the dopant atom and the host CoSb{sub 3} skutterudite lattice. These optical vibrational modes do scatter heat carrying acoustic phonons in a different spectral range. It was found that among the Te/Se chalcogen atoms, Te atoms alter the host CoSb{sub 3} skutterudite lattice vibrations to a larger extent than Se atoms, and can potentially scatter more Sb related acoustic phonons. The Debye model of lattice thermal conductivity confirms that the resonant phonon scattering has important contributions to the reduction of lattice thermal conductivity in CoSb{sub 3} skutterudites doped with Te/Se chalcogen atoms. Lattice thermal conductivity ∼ 0.9 W/mK at 773 K is achieved in Te{sub 0.1}Co{sub 4}Sb{sub 12} skutterudites, which is the lowest value reported so far in CoSb{sub 3} skutterudites, doped with single Te chalcogen atom.« less

Performance of Skutterudite-Based Modules

NASA Astrophysics Data System (ADS)

Nie, G.; Suzuki, S.; Tomida, T.; Sumiyoshi, A.; Ochi, T.; Mukaiyama, K.; Kikuchi, M.; Guo, J. Q.; Yamamoto, A.; Obara, H.

2017-05-01

Due to their excellent thermoelectric (TE) performance, skutterudite materials have been selected by many laboratories and companies for development of TE modules to recover power from waste heat at high temperatures (300°C to 600°C). After years of effort, we have developed reliable n- and p-type skutterudite materials showing maximum figure of merit ( ZT) of 1.0 at 550°C and 0.75 at 450°C, respectively. In this work, we systematically investigated the performance of a module made using these two kinds of skutterudite. We demonstrate ˜7.2% conversion efficiency for temperature of 600°C at the hot side of the module and 50°C at the cold side, and show that the module had excellent stability in the high-temperature environment. Further improving the TE performance of our skutterudites, the conversion efficiency reached ˜8.5% under the same condition.

Ba-filled Ni–Sb–Sn based skutterudites with anomalously high lattice thermal conductivity

DOE PAGES

Paschinger, W.; Rogl, Gerda; Grytsiv, A.; ...

2016-06-21

Here, in this study, novel filled skutterudites Ba yNi 4Sb 12-xSn x (y max = 0.93) have been prepared by arc melting followed by annealing at 250, 350 and 450°C up to 30 days in vacuum-sealed quartz vials. Extension of the homogeneity region, solidus temperatures and structural investigations were performed for the skutterudite phase in the ternary Ni–Sn–Sb and in the quaternary Ba–Ni–Sb–Sn systems. Phase equilibria in the Ni–Sn–Sb system at 450°C were established by means of Electron Probe Microanalysis (EPMA) and X-ray Powder Diffraction (XPD). With rather small cages Ni 4(Sb,Sn) 12, the Ba–Ni–Sn–Sb skutterudite system is perfectly suitedmore » to study the influence of filler atoms on the phonon thermal conductivity. Single-phase samples with the composition Ni 4Sb 8.2Sn 3.8, Ba 0.42Ni 4Sb 8.2Sn 3.8 and Ba 0.92Ni 4Sb 6.7Sn 5.3 were used to measure their physical properties, i.e. temperature dependent electrical resistivity, Seebeck coefficient and thermal conductivity. The resistivity data demonstrate a crossover from metallic to semiconducting behaviour. The corresponding gap width was extracted from the maxima in the Seebeck coefficient data as a function of temperature. Single crystal X-ray structure analyses at 100, 200 and 300 K revealed the thermal expansion coefficients as well as Einstein and Debye temperatures for Ba 0.73Ni 4Sb 8.1Sn 3.9 and Ba 0.95Ni 4Sb 6.1Sn 5.9. These data were in accordance with the Debye temperatures obtained from the specific heat (4.4 K < T < 140 K) and Mössbauer spectroscopy (10 K < T < 290 K). Rather small atom displacement parameters for the Ba filler atoms indicate a severe reduction in the “rattling behaviour” consistent with the high levels of lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni 4Sb 8.2Sn 3.8 to 116 GPa for Ba 0.92Ni 4Sb 6.7Sn 5.3. The thermal expansion coefficients were 11.8 × 10 -6 K -1 for Ni 4Sb 8.2Sn 3.8 and 13.8 × 10 -6 K -1 for Ba 0.92Ni 4Sb 6.7Sn 5.3. The room temperature Vickers hardness values vary within the range from 2.6 GPa to 4.7 GPa. Lastly, severe plastic deformation via high-pressure torsion was used to introduce nanostructuring; however, the physical properties before and after HPT showed no significant effect on the materials thermoelectric behaviour.« less

Muon spin relaxation and rotation studies of the filled skutterudite alloys praseodymium osmium ruthenium antimonide and praseodymium lanthanum osmium antimonide

NASA Astrophysics Data System (ADS)

Shu, Lei

Some filled skutterudite compounds have recently been found to exhibit very interesting properties. The first Pr-based heavy-fermion superconductor, PrOs4Sb12, is an intriguing material due to the unusual properties of both its normal and superconducting states. Comprehensive muon spin rotation and relaxation studies and magnetic susceptibility measurements, described in this dissertation, have been performed to investigate the microscopic properties of PrOs4Sb12 and its Ru and La doped alloys. The temperature dependence of penetration depth measured in the vortex state of PrOs4Sb12 using transverse-field muon spin rotation (TF-muSR) is weaker than those measured by radiofrequency measurements. A scenario based on two-band superconductivity in PrOs4Sb 12, is proposed to resolve this difference. TF-muSR experiments also suggest the suppression of superfluid density with Ru doping, probably due to impurity scattering. In addition, magnetic susceptibility data as well as analysis of the muSR data in PrOs4Sb12 reveal a nearly linear relation of mu+ Knight shift vs. magnetic susceptibility. This suggests that the muon charge does not affect the crystalline electric field splitting of Pr3+ near neighbors. Additional evidence comes from the fact that the superconducting transition temperature Tc measured from muSR is consistent with the bulk superconducting values. Zero-field muon spin relaxation (ZF-muSR) experiments have been carried out in the Pr(Os1-xRux) 4Sb12 and Pr1-yLayOs 4Sb12 alloy systems to investigate the time-reversal symmetry (TRS) breaking found in an earlier ZF-muSR study of the end compound PrOs 4Sb12. The results from measurements at KEK, Japan, suggest that Ru doping is considerably more efficient than La doping in suppressing TRS breaking superconducting in PrOs4Sb12. However, we think that the spontaneous local field that indicates TRS breaking detected by ZF-muSR may depend on sample quality if those fields are from inhomogeneity in the superconducting order parameter, since our ZF-muSR experiment detects nonzero spontaneous fields for Pr(Os0.9Ru0.1)4 Sb12 from measurement at ISIS, United Kingdom in different samples. Longitudinal-field muon spin relaxation experiments also have been carried out to elucidate the anomalous dynamic muon spin relaxation detected by ZF-muSR in those alloys. The dynamic muon relaxation found in the alloys appears to be due to 141Pr nuclear spin fluctuations, where the 141Pr moments are enhanced by hyperfine coupling to the Pr 3+ Van Vleck susceptibility.

Thermoelectric properties of cobalt antimonide>-based skutterudites

NASA Astrophysics Data System (ADS)

Yang, Jian

Solid state cooling and power generation based on thermoelectric principles are regarded as one of the technologies with the potential of solving the current energy crisis. Thermoelectric devices could be widely used in waste heat recovery, small scale power generation and refrigeration. It has no moving parts and is environmental friendly. The limitation to its application is due to its low efficiency. Most of the current commercialized thermoelectric materials have figure of merit (ZT) around 1. To be comparable with kitchen refrigerator, ZT≃ 3 is required at room temperature. Skutterudites have emerged as member of the novel materials, which potentially have a higher ZT. In the dissertation, my investigation will be focused on the optimization of CoSb3-based skutterudites. Starting with Co and Sb elements, CoSb3 will form through a high energy ball mill. Unfortunately, even after 20 hours, only a small percentage of the powders have transformed in into CoSb3. Then the powders will be compacted into bulk samples by DC-controlled hot press. CoSb3 single phase will form after press. Characterization of the structure and thermoelectric properties will be presented with details. The effects of synthesis conditions on thermoelectric properties of skutterudites were studied and discussed. Several possible methods of improving the ZT of N type skutterudites were applied. The highest obtained ZT thus far is ˜1.2 from Yb doped CoSb3. For a group of samples with nominal composition YbxCo4Sb12, the increased Yb concentration in our samples not only enhanced the power factor due to electron doping effect but also decreased the thermal conductivity due to a stronger rattling effect. In addition, the increased grain boundary density per unit volume due to the small grains in our bulk skutterudite materials may have also helped to enhance the phonon scattering and thus to reduce the thermal conductivity. Single and double doping methods with different combinations were also tried. So far, none of them have surpassed ZT=1.2. Mixing different materials with Yb 0.35Co4Sb12 so far to increase the phonon scattering was also performed. No dramatic thermal conductivity reduction was observed. Small amounts of Fe/Mn substitution on Co sites will decrease the power factor to undesired degrees. Some results with Nd filled P type sample will be briefly introduced. P type samples are also obtained through substitution on Sb site. Preliminary work on preparing the electrode for CoSb3 will be presented in the dissertation. CoSi2 has low resistivity, and a similar coefficient of thermal expansion (CTE) as of doped CoSb3. It is good electrode candidate. DC-controlled hot press is used to make the contact. Thermal stability of the contact was tested. Small cracks will form in the contact area, further improvement is necessary. Finally, my previous work on ZnO nanowire growth is briefly introduced. Large throughput of ZnO nanowire could be obtained with NaCl as the support to promote the conversion of Zn powder to ZnO.

Phonon conductivity metrics for compact, linked-cage, layered, and filled-cage crystals, using ab initio, molecular dynamics and Boltzmann transport treatments

NASA Astrophysics Data System (ADS)

Huang, Baoling

Atomic-level thermal transport in compact, layered, linked-cage, and filled-cage crystals is investigated using a multiscale approach, combines the ab initio calculation, molecular dynamics (MD), Boltzman transport equations (BTE), and the kinetic theory. These materials are of great interests in energy storage, transport, and conversion. The structural metrics of phonon conductivity of these crystals are then explored. An atomic structure-based model is developed for the understanding the relationship between the atomic structure and phonon transport in compact crystals at high temperatures. The elemental electronegativity, element mass, and the arrangement of bonds are found to be the dominant factors to determine the phonon conductivity. As an example of linked-cage crystals, the phonon conductivity of MOF-5 is investigated over a wide temperature range using MD simulations and the Green-Kubo method. The temperature dependence of the thermal conductivity of MOF-5 is found to be weak at high temperatures, which results from the suppression of the long-range acoustic phonon transport by the special linked-cage structure. The mean free path of the majority of phonons in MOF-5 is limited by the cage size. The phonon and electron transport in layered Bi2Te3 structure are investigated using the first-principle calculations, MD, and BTE. Strong anisotropy has been found for both phonon and electron transport due to the special layered structure. The long-range acoustic phonons dominate the phonon transport with a strong temperature and direction dependence. Temperature dependence of the energy gap and appropriate modelling of relaxation times are found to be important for the prediction of the electrical transport in the intrinsic regime. The scattering by the acoustic, optical, and polar-optical phonons are found to dominate the electron transport. For filled skutterudite structure, strong coupling between the filler and the host is found, which contradicts the traditional "rattler" concept. The interatomic bonds of the host are significantly affected by the filler. It is shown that without changing the interatomic potentials for the host, the filler itself can not result in a lower phonon conductivity for the filled structure. It is also found that the behavior of partially-filled skutterudites can be better understood by treating the partially-filled structure as a solid solution of the empty structure and fully-filled structure. The combination of theoretical-analysis methods used in this work, provides for comparative insight into the role of atomic structure on the phonon transport in a variety of crystals used in energy storage, transport, and conversion.

Anomalous enhancement of the lower critical field deep in the superconducting state of LaRu4As12

NASA Astrophysics Data System (ADS)

Juraszek, J.; Bochenek, Ł.; Wawryk, R.; Henkie, Z.; Konczykowski, M.; Cichorek, T.

2018-05-01

LaRu4As12 with the critical temperature Tc = 10.4 K displays several features which point at a non-singlet superconducting order parameter, although the bcc crystal structure of the filled skutterudites does not favour the emergence of multiple energy gaps. LaRu4As12 displays an unexpected enhancement of the lower critical field deep in superconducting state which can be attributed to the existence of two superconducting gaps. At T = 0.4 K, the local magnetization measurements were performed utilizing miniaturized Hall sensors.

High-Performance Thermoelectric Semiconductors

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre; Caillat, Thierry; Borshchevsky, Alexander

1994-01-01

Figures of merit almost double current state-of-art thermoelectric materials. IrSb3 is semiconductor found to exhibit exceptional thermoelectric properties. CoSb3 and RhSb3 have same skutterudite crystallographic structure as IrSb3, and exhibit exceptional transport properties expected to contribute to high thermoelectric performance. These three compounds form solid solutions. Combination of properties offers potential for development of new high-performance thermoelectric materials for more efficient thermoelectric power generators, coolers, and detectors.

Electronic and magnetic properties of quasi-skutterudite PrCo2Ga8 compound

NASA Astrophysics Data System (ADS)

Ogunbunmi, Michael O.; Sondezi, Buyisiwe M.; Nair, Harikrishnan S.; Strydom, André M.

2018-05-01

PrCo2Ga8 is an orthorhombic quasi-skutterudite type compound which crystallizes in the CaCo2Al8 structure type, with space group Pbam (No. 55). The Pr3+ ion has a site symmetry of Cs which predicts a crystal electric field (CEF) level splitting into 9 singlets for J = 4. However, a phase transition at Tm = 1.28 K is observed in electrical resistivity and specific heat results and is reported in this paper. The electrical resistivity shows an upturn below Tm due to the superzone-gap formation. This transition is tuneable in fields and is suppressed to lower temperatures with applied magnetic fields. The electronic specific heat Cp(T) / T increases below Tm and reaches a value of 7.37 J/(mol K2) at 0.4 K. The Sommerfeld coefficient, γ extracted from the low temperature analysis of C4f(T) / T is 637 mJ/(mol K2) indicating a possible mass enhancement of the quasiparticles. The calculated entropy value of 3.05 J/(mol K) is recovered around Tm exhibiting almost 53% of Rln2, where R is the universal gas constant. Magnetic susceptibility results obeys the Curie-Weiss law for data above 100 K with an estimated effective magnetic moment, μeff = 3.37 μB/Pr and Weiss temperature, θp = -124 K.

Thermoelectric Generators for Automotive Waste Heat Recovery Systems Part I: Numerical Modeling and Baseline Model Analysis

NASA Astrophysics Data System (ADS)

Kumar, Sumeet; Heister, Stephen D.; Xu, Xianfan; Salvador, James R.; Meisner, Gregory P.

2013-04-01

A numerical model has been developed to simulate coupled thermal and electrical energy transfer processes in a thermoelectric generator (TEG) designed for automotive waste heat recovery systems. This model is capable of computing the overall heat transferred, the electrical power output, and the associated pressure drop for given inlet conditions of the exhaust gas and the available TEG volume. Multiple-filled skutterudites and conventional bismuth telluride are considered for thermoelectric modules (TEMs) for conversion of waste heat from exhaust into usable electrical power. Heat transfer between the hot exhaust gas and the hot side of the TEMs is enhanced with the use of a plate-fin heat exchanger integrated within the TEG and using liquid coolant on the cold side. The TEG is discretized along the exhaust flow direction using a finite-volume method. Each control volume is modeled as a thermal resistance network which consists of integrated submodels including a heat exchanger and a thermoelectric device. The pressure drop along the TEG is calculated using standard pressure loss correlations and viscous drag models. The model is validated to preserve global energy balances and is applied to analyze a prototype TEG with data provided by General Motors. Detailed results are provided for local and global heat transfer and electric power generation. In the companion paper, the model is then applied to consider various TEG topologies using skutterudite and bismuth telluride TEMs.

Evaluation of Thermoelectric Performance and Durability of Functionalized Skutterudite Legs

NASA Astrophysics Data System (ADS)

Skomedal, Gunstein; Kristiansen, Nils R.; Sottong, Reinhard; Middleton, Hugh

2017-04-01

Thermoelectric generators are a promising technology for waste heat recovery. As new materials and devices enter a market penetration stage, it is of interest to employ fast and efficient measurement methods to evaluate the long-term stability of thermoelectric materials in combination with metallization and coating (functionalized thermoelectric legs). We have investigated a method for measuring several thermoelectric legs simultaneously. The legs are put under a common temperature gradient, and the electrical characteristics of each leg are measured individually during thermal cycling. Using this method, one can test different types of metallization and coating applied to skutterudite thermoelectric legs and look at the relative changes over time. Postcharacterization of these initial tests with skutterudite legs using a potential Seebeck microprobe and an electron microscope showed that oxidation and interlayer diffusion are the main reasons for the gradual increase in internal resistance and the decrease in open-circuit voltage. Although we only tested skutterudite material in this work, the method is fully capable of testing all kinds of material, metallization, and coating. It is thus a promising method for studying the relationship between failure modes and mechanisms of functionalized thermoelectric legs.

Fabrication and Thermoelectric Properties of n-Type CoSb2.85Te0.15 Using Selective Laser Melting.

PubMed

Yan, Yonggao; Ke, Hongquan; Yang, Jihui; Uher, Ctirad; Tang, Xinfeng

2018-04-25

We report a nonequilibrium fabrication method of n-type CoSb 2.85 Te 0.15 skutterudites using selective laser melting (SLM) technology. A powder of CoSb 2.85 Te 0.15 was prepared by self-propagating high-temperature synthesis (SHS) and served as the raw material for the SLM process. The effect of SLM processing parameters such as the laser power and scanning speed on the quality of the forming CoSb 2.85 Te 0.15 thin layers was systematically analyzed, and the optimal processing window for SLM was determined. A brief postannealing at 450 °C for 4 h, following the SLM process, has resulted in a phase-pure CoSb 2.85 Te 0.15 bulk material deposited on a Ti substrate. The Seebeck coefficient of the annealed SLM prepared bulk material is close to that of the sample prepared by the traditional sintering method, and its maximum ZT value reached 0.56 at 823 K. Moreover, a Ti-Co-Sb ternary compound transition layer of about 70 μm in thickness was found at a dense interface between CoSb 2.85 Te 0.15 and the Ti substrate. The contact resistivity was measured as 37.1 μΩcm 2 . The results demonstrate that SLM, coupled with postannealing, can be used for fabrication of incongruently melting skutterudite compounds on heterogeneous substrates. This lays an important foundation for the follow-up research utilizing energy efficient SHS and SLM processes in rapid printing of thermoelectric modules.

Modeling of the Thermoelectric Properties of p-Type IrSb(sub 3)

NASA Technical Reports Server (NTRS)

Fleurial, J.

1994-01-01

IrSb(sub 3) is a compound of the skutterudite family of materials now being investigated at JPL. A combination of experimental and theoretical approaches has been recently applied at JPL to evaluate the potential of several thermoelectric materials such as n-type and p-type Si(sub 80) Ge(sub 20) alloys, n-type and p-type Bi(sub 2) Te(sub 3)-based alloys and p-type Ru(sub 2) Ge(sub 3) compound. The use of a comprehensive model for the thermal and electrical transport properties of a given material over its full temperature range of usefulness is a powerful tool for guiding experimental optimization of the composition, temperature and doping level as well as for predicting the maximum ZT value likely to be achieved.

Fermi-surface topologies and low-temperature phases of the filled skutterudite compounds CeOs 4 Sb 12 and NdOs 4 Sb 12

DOE PAGES

Ho, Pei Chun; Singleton, John; Goddard, Paul A.; ...

2016-11-28

We use MHz conductivity, torque magnetometer, and magnetization measurements to report on single crystals of CeOs 4 Sb 12 and NdOs 4 Sb 12 using temperatures down to 0.5 K and magnetic fields of up to 60 tesla. The field-orientation dependence of the de Haas-van Alphen and Shubnikov-de Haas oscillations is deduced by rotating the samples about the [ 010 ] and [ 0more » $$\\bar{1}$$ 1 1 ] directions. Our results indicate that NdOs 4 Sb 12 has a similar Fermi surface topology to that of the unusual superconductor PrOs 4 Sb 12 , but with significantly smaller effective masses, supporting the importance of local phonon modes in contributing to the low-temperature heat capacity of NdOs 4 Sb 12 . By contrast, CeOs 4 Sb 12 undergoes a field-induced transition from an unusual semimetal into a high-field, high-temperature state characterized by a single, almost spherical Fermi-surface section. Furthermore, the behavior of the phase boundary and comparisons with models of the band structure lead us to propose that the field-induced phase transition in CeOs 4 Sb 12 is similar in origin to the well-known α - γ transition in Ce and its alloys.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fleurial, J.; Caillat, T.; Borshchevsky, A.

Based on literature data and experimental findings at the Jet Propulsion Laboratory (JPL), semiconductors with the skutterudite structure TPn{sub 3} (where T is a transition metal element such as Co, Rh, Ir, Ni, and Pd, and Pn is a pnicogen element such as P, As, and Sb) possess attractive characteristics and show a good potential for high {ital ZT} values. The high degree of covalency results in high mobility and low electrical resistivity values while a relatively complex 32 atom unit cell results in a reasonably low thermal conductivity. Both {ital n}-type and {ital p}-type electrical conductivity samples have beenmore » obtained. Room temperature Seebeck coefficient values up to 200 {mu}VK{sup {minus}1} for {ital p}-type and up to {minus}600 {mu}VK{sup {minus}1} for {ital n}-type have also been measured on several of these materials. In addition, the large number of isostructural compounds, solid solutions and related phases offer many possibilities for optimization of the transport properties to a specific temperature range of thermoelectric applications. By replacing the transition metal or the pnicogen atom by two of its neighboring elements and ensuring that the number of valence electrons is retained, many ternary phases can be successfully derived from the original CoAs{sub 3} skutterudite structure. Some of these materials were found to have substantially lower thermal conductivities compared to those of the binary compounds. The composition, band gap and doping level can be tailored to achieve maximum performance. An overview of the results obtained to date is provided and our approach to achieving high {ital ZT} materials are discussed in this paper. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.« less

Polar Kerr Effect from Time-Reversal Symmetry Breaking in the Heavy-Fermion Superconductor PrOs4Sb12

NASA Astrophysics Data System (ADS)

Levenson-Falk, E. M.; Schemm, E. R.; Aoki, Y.; Maple, M. B.; Kapitulnik, A.

2018-05-01

We present polar Kerr effect measurements of the filled skutterudite superconductor PrOs4 Sb12 . Simultaneous ac susceptibility measurements allow us to observe the superconducting transition under the influence of heating from the optical beam. A nonzero Kerr angle θK develops below the superconducting transition, saturating at ˜300 nrad at low temperatures. This result is repeated across several measurements of multiple samples. By extrapolating the measured θK(T ) to zero optical power, we are able to show that the Kerr angle onset temperature in one set of measurements is consistent with the transition to the B phase at TC 2. We discuss the possible explanations for this result and its impact on the understanding of multiphase and inhomogeneous superconductivity in PrOs4 Sb12 .

Measurement setup for the simultaneous determination of diffusivity and Seebeck coefficient in a multi-anvil apparatus

NASA Astrophysics Data System (ADS)

Jacobsen, M. K.; Liu, W.; Li, B.

2012-09-01

In this paper, a high pressure setup is presented for performing simultaneous measurements of Seebeck coefficient and thermal diffusivity in multianvil apparatus for the purpose of enhancing the study of transport phenomena. Procedures for the derivation of Seebeck coefficient and thermal diffusivity/conductivity, as well as their associated sources of errors, are presented in detail, using results obtained on the filled skutterudite, Ce0.8Fe3CoSb12, up to 12 GPa at ambient temperature. Together with recent resistivity and sound velocity measurements in the same apparatus, these developments not only provide the necessary data for a self-consistent and complete characterization of the figure of merit of thermoelectric materials under pressure, but also serve as an important tool for furthering our knowledge of the dynamics and interplay between these transport phenomena.

Measurement setup for the simultaneous determination of diffusivity and Seebeck coefficient in a multi-anvil apparatus.

PubMed

Jacobsen, M K; Liu, W; Li, B

2012-09-01

In this paper, a high pressure setup is presented for performing simultaneous measurements of Seebeck coefficient and thermal diffusivity in multianvil apparatus for the purpose of enhancing the study of transport phenomena. Procedures for the derivation of Seebeck coefficient and thermal diffusivity/conductivity, as well as their associated sources of errors, are presented in detail, using results obtained on the filled skutterudite, Ce(0.8)Fe(3)CoSb(12,) up to 12 GPa at ambient temperature. Together with recent resistivity and sound velocity measurements in the same apparatus, these developments not only provide the necessary data for a self-consistent and complete characterization of the figure of merit of thermoelectric materials under pressure, but also serve as an important tool for furthering our knowledge of the dynamics and interplay between these transport phenomena.

PREFACE: Preface

NASA Astrophysics Data System (ADS)

Hotta, Takashi

2016-02-01

This volume of Journal of Physics: Conference Series contains both invited and contributed papers presented at the International Symposium on "New Quantum Phases Emerging from Novel Crystal Structure", which was held from 24-25 September 2015 at the Minami-Osawa Campus of Tokyo Metropolitan University (TMU). The Graduate School of Science and Engineering of TMU is now promoting a research project on "New Quantum Phases Emerging from Novel Crystal Structure" with the support of the university. This is the cooperative project involving the electrical and electronic engineering and physics departments to discover new quantum phases in strongly correlated electron systems on novel crystal structures, with geometrically characteristic properties such as cage, layered, and geometrical frustrated structures. In this international symposium, we have mainly picked up BiS2-based layered superconductors, cage-structure materials such as 1-2-20 and filled skutterudites, geometrically frustrated systems such as pyrochlore compounds, and noncentrosymmetric materials. Topics on other materials with exotic crystal structure have been also discussed. I believe that this symposium provides a good opportunity to present recent research results on magnetism and superconductivity in such materials, and to discuss future directions of research on strongly correlated electron systems with novel crystal structure. I would like to give thanks, on behalf of the organizing committee, to all participants of the TMU International Symposium and all members of the Advisory Committee, who have contributed to the success of this symposium. I further thank the TMU Research Organization for the financial support of this symposium.

Conversion efficiency of skutterudite-based thermoelectric modules.

PubMed

Salvador, James R; Cho, Jung Y; Ye, Zuxin; Moczygemba, Joshua E; Thompson, Alan J; Sharp, Jeffrey W; Koenig, Jan D; Maloney, Ryan; Thompson, Travis; Sakamoto, Jeffrey; Wang, Hsin; Wereszczak, Andrew A

2014-06-28

Presently, the only commercially available power generating thermoelectric (TE) modules are based on bismuth telluride (Bi2Te3) alloys and are limited to a hot side temperature of 250 °C due to the melting point of the solder interconnects and/or generally poor power generation performance above this point. For the purposes of demonstrating a TE generator or TEG with higher temperature capability, we selected skutterudite based materials to carry forward with module fabrication because these materials have adequate TE performance and are mechanically robust. We have previously reported the electrical power output for a 32 couple skutterudite TE module, a module that is type identical to ones used in a high temperature capable TEG prototype. The purpose of this previous work was to establish the expected power output of the modules as a function of varying hot and cold side temperatures. Recent upgrades to the TE module measurement system built at the Fraunhofer Institute for Physical Measurement Techniques allow for the assessment of not only the power output, as previously described, but also the thermal to electrical energy conversion efficiency. Here we report the power output and conversion efficiency of a 32 couple, high temperature skutterudite module at varying applied loading pressures and with different interface materials between the module and the heat source and sink of the test system. We demonstrate a 7% conversion efficiency at the module level when a temperature difference of 460 °C is established. Extrapolated values indicate that 7.5% is achievable when proper thermal interfaces and loading pressures are used.

Analysis of Thermal Power Generation Capacity for a Skutterudite-Based Thermoelectric Functional Structure

NASA Astrophysics Data System (ADS)

Sun, Yajing; Chen, Gang; Bai, Guanghui; Yang, Xuqiu; Li, Peng; Zhai, Pengcheng

2017-05-01

Due to military or other requirements for hypersonic aircraft, the energy supply devices with the advantages of small size and light weight are urgently needed. Compared with the traditional energy supply method, the skutterudite-based thermoelectric (TE) functional structure is expected to generate electrical energy with a smaller structural space in the hypersonic aircraft. This paper mainly focuses on the responded thermal and electrical characteristics of the skutterudite-based TE functional structure (TEFS) under strong heat flux loads. We conduct TE simulations on the transient model of the TEFS with consideration of the heat flux loads and thermal radiation in the hot end and the cooling effect of the phase change material (PCM) in the cold end. We investigate several influential factors on the power generation capacity, such as the phase transition temperature of the PCM, the heat flux loads, the thickness of the TE materials and the thermal conductivity of the frame materials. The results show that better power generation capacity can be achieved with thicker TE materials, lower phase transition temperature and suitable thermal conductivity of the frame materials.

Polar Kerr Effect from Time-Reversal Symmetry Breaking in the Heavy-Fermion Superconductor PrOs 4 Sb 12

DOE PAGES

Levenson-Falk, Eli M.; Schemm, E. R.; Aoki, Y.; ...

2018-05-04

Here, we present polar Kerr effect measurements of the filled skutterudite superconductor PrOs 4Sb 12. Simultaneous ac susceptibility measurements allow us to observe the superconducting transition under the influence of heating from the optical beam. A nonzero Kerr angle θ K develops below the superconducting transition, saturating at ~300 nrad at low temperatures. This result is repeated across several measurements of multiple samples. By extrapolating the measured θ K(T) to zero optical power, we are able to show that the Kerr angle onset temperature in one set of measurements is consistent with the transition to the B phase at Tmore » C2. We discuss the possible explanations for this result and its impact on the understanding of multiphase and inhomogeneous superconductivity in PrOs 4Sb 12.« less

Polar Kerr Effect from Time-Reversal Symmetry Breaking in the Heavy-Fermion Superconductor PrOs 4 Sb 12

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levenson-Falk, Eli M.; Schemm, E. R.; Aoki, Y.

Here, we present polar Kerr effect measurements of the filled skutterudite superconductor PrOs 4Sb 12. Simultaneous ac susceptibility measurements allow us to observe the superconducting transition under the influence of heating from the optical beam. A nonzero Kerr angle θ K develops below the superconducting transition, saturating at ~300 nrad at low temperatures. This result is repeated across several measurements of multiple samples. By extrapolating the measured θ K(T) to zero optical power, we are able to show that the Kerr angle onset temperature in one set of measurements is consistent with the transition to the B phase at Tmore » C2. We discuss the possible explanations for this result and its impact on the understanding of multiphase and inhomogeneous superconductivity in PrOs 4Sb 12.« less

Ferrimagnetism in EuFe4Sb12 due to the interplay of f-electron moments and a nearly ferromagnetic host

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krishnamurthy, Vemuru; Lang, J. C.; Haskel, D.

2007-03-01

We combine x-ray magnetic circular dichroism spectroscopy at Fe L-2,L-3 edges, at Eu M-4,M-5 edges, x-ray absorption spectroscopy (XAS) investigation of Eu valence, and local spin density calculations, to show that the filled skutterudite Eu0.95Fe4Sb12 is a ferrimagnet in which the Fe 3d moment and the Eu2+ 4f moment are magnetically ordered with dominant antiferromagnetic coupling. From Eu L-3 edge XAS, we find that about 13% of the Eu have a formal valence of 3+. We ascribe the origin of ferrimagnetism at a relatively high transition temperature T-C of 85 K in Eu0.95Fe4Sb12 to f-electron interaction with the nearly ferromagneticmore » [Fe4Sb12](2.2-) host lattice.« less

Two-channel Kondo physics from arsenic bond oscillations in zirconium arsenide selenide

NASA Astrophysics Data System (ADS)

Kirchner, Stefan; Cichorek, Tomasz; Bochenek, L.; Schmidt, Marcus; Niewa, Rainer; Czulucki, A.; Auffermann, G.; Steglich, Frank; Kniep, Ruediger

2015-03-01

The two-channel Kondo effect is a fascinating but extremely fragile many-body state that has been theoretically discussed extensively. we address metallic compounds of a specific (PbFCl) structure for which a - AT 1 / 2 term to ρ (T) is frequently observed, in line with the two-channel Kondo effect. The origin of this anomalous behavior has remained enigmatic since here, solely the interaction between electrons may account for this behavior, and the two-channel Kondo state is not expected to occur. By combining chemical and structural investigations with various physical property measurements we show that the magnetic field-independent - AT 1 / 2 term to the low-T resistivity observed over two decades in ZrAsxSey with 1.90 <= x + y <= 1.99 originates from vacancies in the layer exclusively built up by As. Furthermore, we can trace back the two-channel Kondo effect in this material to a dynamic Jahn-Teller effect operating at these vacancies. All physical properties of the investigated compounds support this conclusion. Our findings will be relevant also for other metallic systems with pnictogen-pnictogen bondings, e.g., cage-forming compounds like the skutterudites.

Parametric Optimization of Thermoelectric Generators for Waste Heat Recovery

NASA Astrophysics Data System (ADS)

Huang, Shouyuan; Xu, Xianfan

2016-10-01

This paper presents a methodology for design optimization of thermoelectric-based waste heat recovery systems called thermoelectric generators (TEGs). The aim is to maximize the power output from thermoelectrics which are used as add-on modules to an existing gas-phase heat exchanger, without negative impacts, e.g., maintaining a minimum heat dissipation rate from the hot side. A numerical model is proposed for TEG coupled heat transfer and electrical power output. This finite-volume-based model simulates different types of heat exchangers, i.e., counter-flow and cross-flow, for TEGs. Multiple-filled skutterudites and bismuth-telluride-based thermoelectric modules (TEMs) are applied, respectively, in higher and lower temperature regions. The response surface methodology is implemented to determine the optimized TEG size along and across the flow direction and the height of thermoelectric couple legs, and to analyze their covariance and relative sensitivity. A genetic algorithm is employed to verify the globality of the optimum. The presented method will be generally useful for optimizing heat-exchanger-based TEG performance.

Synthesis and characterization of indium doped La{sub 3}Co{sub 4}Sn{sub 13} skutterudite superconductor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neha, P.; Srivastava, P.; Shruti,

2016-05-06

We report the synthesis and characterization of a novel superconductor La{sub 3}Co{sub 4}Sn{sub 12.35}In{sub 0.65} by Indium doping at Tin site in parent compound La{sub 3}Co{sub 4}Sn{sub 13}. We observe enhanced T{sub c} along with improved superconducting properties as onset compared to parent compound. By transport measurements we get superconducting transition with T{sub c}{sup onset} = 4.7 K and T{sub c}{sup zero} = 3.2 K. In magnetization measurements (ZFC-FC) superconducting transition is observed at 5.1 K. Upper critical field (H{sub c2}) and lower critical field (H{sub c1}) calculated by magneto resistance and M-H loop measurement are found to be 1.65more » T and 0.0026 T respectively. Hall measurement shows the majority charge carrier as electrons with carrier density of the order of 10{sup 19} cm{sup −3}. TEP measurement also support the Hall data as the Seebeck coefficient is negative over whole temperature range of measurement.« less

A Chemical Understanding of the Band Convergence in Thermoelectric CoSb 3 Skutterudites: Influence of Electron Population, Local Thermal Expansion, and Bonding Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanus, Riley; Guo, Xingyu; Tang, Yinglu

2017-01-13

N-Type skutterudites, such as Yb xCo 4Sb 12, have recently been shown to exhibit high valley degeneracy with possible band convergence, explaining the excellent thermoelectric efficiency of these materials. Using a combined theoretical and experimental approach involving temperature-dependent synchrotron diffraction, molecular orbital diagrams, and computational studies, the chemical nature of critical features in the band structure is highlighted. We identify how n-type doping on the filler site induces structural changes that are observed in both the diffraction data and computational results. Additionally, we show how chemical n-type doping slightly alters the electronic band structure, moving the high-valley degeneracy secondary conductionmore » band closer to the primary conduction band and thus inducing band convergence.« less

Nanostructured Co1-xNix(Sb1-yTey)3 skutterudites: Theoretical modeling, synthesis and thermoelectric properties

NASA Astrophysics Data System (ADS)

Stiewe, Christian; Bertini, Luca; Toprak, Muhammet; Christensen, Mogens; Platzek, Dieter; Williams, Simon; Gatti, Carlo; Müller, Eckhard; Iversen, Bo B.; Muhammed, Mamoun; Rowe, Michael

2005-02-01

The properties of Te-doped Co(Sb1-yTey)3 and Te-Ni double-doped Co1-xNix(Sb1-yTey)3 nanostructured skutterudites were evaluated by means of x-ray powder diffraction, and transport properties measured on the synthesized samples have been compared with ab initio theoretical modeling. Theoretical optimal dopant contents have been evaluated according to the maximum value of the power factor, calculating the electronic transport properties from the ab initio material band structure using semiclassical Boltzmann transport theory. The samples have been synthesized by chemical alloying with Te substitution for Sb up to 2.5at.% and Ni substitution for Co up to 2.0at.%. X-ray powder diffraction has been performed on all samples to reveal information about phase purity and Rietveld refinement was performed for the phase composition and cell parameter. The thermoelectric properties of the resulting consolidates were investigated in a temperature range from 300to723K using various measurement facilities. A standardization and round robin program was started among the participating evaluation laboratories in order to ensure reliability of the data obtained. The significant reduction in thermal conductivity, when compared to highly annealed CoSb3, could be proved which is caused by the nanostructuring, resulting in a high concentration of grain boundaries. A combination of substitution levels for Ni and Te has been found resulting in the largest ZT value of 0.65 at 680K among unfilled skutterudite materials.

Cerium LIII-edge x-ray absorption study of the CexFe4-yCoySb12 skutterudites

NASA Astrophysics Data System (ADS)

Grandjean, Fernande; Long, Gary J.; Cortes, Robert; Morelli, Donald T.; Meisner, Gregory P.

2000-11-01

The cerium LIII-edge x-ray absorption near-edge spectra of the CexFe4-yCoySb12 compounds have been obtained at 295 K and unambiguously indicate that cerium is in the 4f1 electronic ground state for all values of 0.22<=x<=0.98 and 0.0<=y<=3.5. This stable trivalent state of cerium is in agreement with the proposed (CeFe4Sb12)1-α(□Co4Sb12)α, solid solution structure, in which the cerium atoms are always surrounded by twelve antimony first neighbors and six iron second neighbors, the observed magnetic properties of CeFe4Sb12 and Ce0.9Fe3CoSb12, and the electronic structure of CeFe4Sb12 obtained from band-structure calculations.

Cure characteristics, crosslink density and degree of filler dispersion of kaolin-filled natural rubber compounds in the presence of alkanolamide

NASA Astrophysics Data System (ADS)

Surya, I.; Hayeemasae, N.; Ginting, M.

2018-03-01

The effects of alkanolamide (ALK) addition on cure characteristics, crosslink density and degree of filler dispersion of kaolin-filled natural rubber (NR) compounds were investigated. The kaolin filler was incorporated into NR compounds with a fixed loading, 30.0 phr. The ALK was prepared from Refined Bleached Deodorized Palm Stearin (RBDPS), a waste product of cooking oil production, and diethanolamine. The ALK is an oily material and added into the filled NR compounds as a rubber additive at different loadings, 0.0, 3.0, 5.0 and 7.0. The kaolin-filled NR compounds with and without ALK were vulcanized using a semi-efficient vulcanization system. It was found that ALK decreased the scorch and cure times and improved filler dispersion of the kaolin-filled NR compounds. The higher the ALK loading, the shorter were the scorch and cure times. It was also found that ALK increased the crosslink density of kaolin-filled NR compound up to 5.0 phr of loading. Due to its oily properties, The ALK acted as an internal plasticizer which decreased the minimum torque and improved the degree of kaolin dispersion in NR phases. The higher the ALK loading; the lower the minimum torque and better the filler dispersion.

Accuracy Considerations in Sterile Compounding.

PubMed

Akers, Michael J

2017-01-01

Published information about the accuracy of filling and closing operations of sterile products is limited and guidelines on the topic are very general. This article highlights the basic principles in sterile-product filling of syringes and vials. Also covered in this article are descriptions of some of the available devices for filling containers, a brief discussion of the advances in vial and syringe filling, a discussion on the advantages and disadvantages of sterile product filling methods, and a discussion on possible problems encountered during filling operations. Because of the extremely high costs of some new drugs, especially biopharmaceuticals, compounding pharmacies may prefer to fill small batches to reduce the risk of unacceptable monetary losses in the event of a manufacturing deviation that results in batch rejection. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

Hole filling and library optimization: application to commercially available fragment libraries.

PubMed

An, Yuling; Sherman, Woody; Dixon, Steven L

2012-09-15

Compound libraries comprise an integral component of drug discovery in the pharmaceutical and biotechnology industries. While in-house libraries often contain millions of molecules, this number pales in comparison to the accessible space of drug-like molecules. Therefore, care must be taken when adding new compounds to an existing library in order to ensure that unexplored regions in the chemical space are filled efficiently while not needlessly increasing the library size. In this work, we present an automated method to fill holes in an existing library using compounds from an external source and apply it to commercially available fragment libraries. The method, called Canvas HF, uses distances computed from 2D chemical fingerprints and selects compounds that fill vacuous regions while not suffering from the problem of selecting only compounds at the edge of the chemical space. We show that the method is robust with respect to different databases and the number of requested compounds to retrieve. We also present an extension of the method where chemical properties can be considered simultaneously with the selection process to bias the compounds toward a desired property space without imposing hard property cutoffs. We compare the results of Canvas HF to those obtained with a standard sphere exclusion method and with random compound selection and find that Canvas HF performs favorably. Overall, the method presented here offers an efficient and effective hole-filling strategy to augment compound libraries with compounds from external sources. The method does not have any fit parameters and therefore it should be applicable in most hole-filling applications. Copyright © 2012 Elsevier Ltd. All rights reserved.

Thermoelectric properties of the unfilled skutterudite FeSb 3 from first principles and Seebeck local probes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemal, Sébastien; Nguyen, Ngoc; de Boor, Johannes

2015-11-16

In this paper, using a combination of first-principles calculations and experimental transport measurements, we study the electronic and magnetic structure of the unfilled skutterudite FeSb 3. We employ the hybrid functional approach for exchange correlation. The ground state is determined to be antiferromagnetic with an atomic magnetic moment of 1.6μ B/Fe. The Néel temperature T N is estimated at 6 K, in agreement with experiments which found a paramagnetic state down to 10 K. The ground state is semiconducting, with a small electronic gap of 33meV, also consistent with previous experiments on films. Charge carrier concentrations are estimated from Hallmore » resistance measurements. The Seebeck coefficient is measured and mapped using a scanning probe at room temperature that yields an average value of 38.6μVK -1, slightly lower than the theoretical result. Finally, the theoretical conductivity is analyzed as a function of temperature and concentration of charge carriers.« less

Superconductivity in the presence of disorder in skutterudite-related La 3Co 4Sn 13 and La 3Ru 4Sn 13 compounds: Electrical transport and magnetic studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Slebarski, A.; Maska, M. M.; Fijalkowski, M.

2015-06-25

La 3Co 4Sn 13 and La 3Ru 4Sn 13 were categorized as BCS superconductors. In a plot of the critical field H c2 vs T, La 3Ru 4Sn 13 displays a second superconducting phase at the higher critical temperature T c*, characteristic of inhomogeneous superconductors, while La 3Co 4Sn 13 shows bulk superconductivity below T c. We observe a decrease in critical temperatures with external pressure and magnetic field for both compounds. Additionally, for La 3Ru 4Sn 13 we find that T c*/dP>dT c/dP. The pressure dependences of T c are interpreted according to the McMillan theory and understood tomore » be a consequence of lattice stiffening. The investigation of the superconducting state of La 3Co xRu 4–xSn 13 shows a T c* that is larger then T c for x < 4. Furthermore, this unique and unexpected observation is discussed as a result of the local disorder and/or the effect of chemical pressure when Ru atoms are partially replaced by smaller Co atoms.« less

Pyrotechnic filled molding powder

DOEpatents

Hartzel, Lawrence W.; Kettling, George E.

1978-01-01

The disclosure relates to thermosetting molding compounds and more particularly to a pyrotechnic filled thermosetting compound comprising a blend of unfilled diallyl phthalate molding powder and a pyrotechnic mixture.

Mg2BIV: Narrow Bandgap Thermoelectric Semiconductors

NASA Astrophysics Data System (ADS)

Kim, Il-Ho

2018-05-01

Thermoelectric materials can convert thermal energy directly into electric energy and vice versa. The electricity generation from waste heat via thermoelectric devices can be considered as a new energy source. For instance, automotive exhaust gas and all industrial processes generate an enormous amount of waste heat that can be converted to electricity by using thermoelectric devices. Magnesium compound Mg2BIV (BIV = Si, Ge or Sn) has a favorable combination of physical and chemical properties and can be a good base for the development of new efficient thermoelectrics. Because they possess similar properties to those of group BIV elemental semiconductors, they have been recognized as good candidates for thermoelectric applications. Mg2Si, Mg2Ge and Mg2Sn with an antifluorite structure are narrow bandgap semiconductors with indirect band gaps of 0.77 eV, 0.74 eV, and 0.35 eV, respectively. Mg2BIV has been recognized as a promising material for thermoelectric energy conversion at temperatures ranging from 500 K to 800 K. Compared to other thermoelectric materials operating in the similar temperature range, such as PbTe and filled skutterudites, the important aspects of Mg2BIV are non-toxic and earth-abundant elements. Based on classical thermoelectric theory, the material factor β ( m* / m e)3/2μκ L -1 can be utilized as the criterion for thermoelectric material selection, where m* is the density-of-states effective mass, me is the mass of an electron, μ is the carrier mobility, and κL is the lattice thermal conductivity. The β for magnesium silicides is 14, which is very high compared to 0.8 for iron silicides, 1.4 for manganese silicides, and 2.6 for silicon-germanium alloys. In this paper, basic phenomena of thermoelectricity and transport parameters for thermoelectric materials were briefly introduced, and thermoelectric properties of Mg2BIV synthesized by using a solid-state reaction were reviewed. In addition, various Mg2BIV compounds were discussed: intrinsic Mg2Si, doped Mg2Si:Dm (D = Al, In, Bi, Sb, Te or Se), and solid solutions of intrinsic/doped Mg2Si1 - x Sn x :D m and Mg2Si1 - x Ge x :D m .

Synthesis and thermoelectric properties of CoP(sub 3)

NASA Technical Reports Server (NTRS)

Shields, V. B.; Caillet, T.

2002-01-01

In an effort to expand the range of operation for highly efficient, segmented thermoelectric unicouples currently being developed at JPL, skutterudite phosphides are being investigated as potential high temperature segments to supplement antimonide segments that limit the use of these unicouples at a hot-side temperature of about 873-973 K.

Weak interband-coupling superconductivity in the filled skutterudite LaPt4Ge12

NASA Astrophysics Data System (ADS)

Zhang, J. L.; Pang, G. M.; Jiao, L.; Nicklas, M.; Chen, Y.; Weng, Z. F.; Smidman, M.; Schnelle, W.; Leithe-Jasper, A.; Maisuradze, A.; Baines, C.; Khasanov, R.; Amato, A.; Steglich, F.; Gumeniuk, R.; Yuan, H. Q.

2015-12-01

The superconducting pairing state of LaPt4Ge12 is studied by measuring the magnetic penetration depth λ (T ,B ) and superfluid density ρs(T ) using a tunnel-diode-oscillator (TDO)-based method and transverse-field muon-spin rotation (TF -μ SR ) spectroscopy. The penetration depth follows an exponential-type temperature dependence at T ≪Tc , but increases linearly with magnetic field at T =1.5 K. A detailed analysis demonstrates that both λL(T ) and ρsTDO(T ) , measured in the Meissner state using the TDO method, are well described by a two-gap γ model with gap sizes of Δ1(0 ) =1.31 kBTc and Δ2(0 ) =1.80 kBTc , and weak interband coupling. In contrast, ρsμ SR(T ) , derived from the μ SR data, can be fitted by a single-gap BCS model with a gap close to Δ2(0 ) . We conclude that LaPt4Ge12 is a marginal two-gap superconductor and the small gap Δ1 seems to be suppressed by a small magnetic field applied in the μ SR experiments. In comparison, the 4 f electrons in PrPt4Ge12 may enhance the interband coupling and, therefore, give rise to more robust multiband superconductivity.

Effects of filling material and laser power on the formation of intermetallic compounds during laser-assisted friction stir butt welding of steel and aluminum alloys

NASA Astrophysics Data System (ADS)

Fei, Xinjiang; Jin, Xiangzhong; Peng, Nanxiang; Ye, Ying; Wu, Sigen; Dai, Houfu

2016-11-01

In this paper, two kinds of materials, Ni and Zn, are selected as filling material during laser-assisted friction stir butt welding of Q235 steel and 6061-T6 aluminum alloy, and their influences on the formation of intermetallic compounds on the steel/aluminum interface of the joints were first studied. SEM was used to analyze the profile of the intermetallic compound layer and the fractography of tensile fracture surfaces. In addition, EDS was applied to investigate the types of the intermetallic compounds. The results indicate that a thin iron-abundant intermetallic compound layer forms and ductile fracture mode occurs when Ni is added, but a thick aluminum-abundant intermetallic compound layer generates and brittle fracture mode occurs when Zn is added. So the tensile strength of the welds with Ni as filling material is greater than that with Zn as filling material. Besides, the effect of laser power on the formation of intermetallic compound layer when Ni is added was investigated. The preheated temperature field produced by laser beam in the cross section of workpiece was calculated, and the tensile strength of the joints at different laser powers was tested. Results show that only when suitable laser power is adopted, can suitable preheating temperature of the steel reach, then can thin intermetallic compound layer form and high tensile strength of the joints reach. Either excessive or insufficient laser power will reduce the tensile strength of the joints.

Wall-slip of highly filled powder injection molding compounds: Effect of flow channel geometry and roughness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hausnerova, Berenika; Sanetrnik, Daniel; Paravanova, Gordana

2014-05-15

The paper deals with the rheological behavior of highly filled compounds proceeded via powder injection molding (PIM) and applied in many sectors of industry (automotive, medicine, electronic or military). Online rheometer equipped with slit dies varying in surface roughness and dimensions was applied to investigate the wall-slip as a rheological phenomenon, which can be considered as a parameter indicating the separation of compound components (polymer binder and metallic powder) during high shear rates when injection molded.

Wall-slip of highly filled powder injection molding compounds: Effect of flow channel geometry and roughness

NASA Astrophysics Data System (ADS)

Hausnerova, Berenika; Sanetrnik, Daniel; Paravanova, Gordana

2014-05-01

The paper deals with the rheological behavior of highly filled compounds proceeded via powder injection molding (PIM) and applied in many sectors of industry (automotive, medicine, electronic or military). Online rheometer equipped with slit dies varying in surface roughness and dimensions was applied to investigate the wall-slip as a rheological phenomenon, which can be considered as a parameter indicating the separation of compound components (polymer binder and metallic powder) during high shear rates when injection molded.

High performance thermoelectric materials and methods of preparation

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

1997-01-01

Transition metals (T) of Group VIII (Co, Rh and Ir) have been prepared as semiconductor alloys with Sb having the general formula TSb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor alloys and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor alloys having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using vertical gradient freeze techniques, liquid-solid phase sintering techniques, low temperature powder sintering and/or hot-pressing. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities (up to 8000 cm.sup.2.V.sup.-1.s.sup.-1), good Seebeck coefficients (up to 400 .mu.VK.sup.-1 between 300.degree. C. and 700.degree. C.), and low thermal conductivities (as low as 15 mW/cmK). Optimizing the transport properties of semiconductor materials prepared from elemental mixtures Co, Rh, Ir and Sb resulted in a two fold increase in the thermoelectric figure of merit (ZT) at temperatures as high as 400.degree. C. for thermoelectric elements fabricated from such semiconductor materials.

Optimization of Thermoelectric Components for Automobile Waste Heat Recovery Systems

NASA Astrophysics Data System (ADS)

Kumar, Sumeet; Heister, Stephen D.; Xu, Xianfan; Salvador, James R.

2015-10-01

For a typical spark ignition engine approximately 40% of available thermal energy is lost as hot exhaust gas. To improve fuel economy, researchers are currently evaluating technology which exploits exhaust stream thermal power by use of thermoelectric generators (TEGs) that operate on the basis of the Seebeck effect. A 5% improvement in fuel economy, achieved by use of TEG output power, is a stated objective for light-duty trucks and personal automobiles. System modeling of thermoelectric (TE) components requires solution of coupled thermal and electric fluxes through the n and p-type semiconductor legs, given appropriate thermal boundary conditions at the junctions. Such applications have large thermal gradients along the semiconductor legs, and material properties are highly dependent on spatially varying temperature profiles. In this work, one-dimensional heat flux and temperature variations across thermoelectric legs were solved by using an iterative numerical approach to optimize both TE module and TEG designs. Design traits were investigated by assuming use of skutterudite as a thermoelectric material with potential for automotive applications in which exhaust gas and heat exchanger temperatures typically vary from 100°C to over 600°C. Dependence of leg efficiency, thermal fluxes and electric power generation on leg geometry, fill fractions, electric current, thermal boundary conditions, etc., were studied in detail. Optimum leg geometries were computed for a variety of automotive exhaust conditions.

Thermoelectric properties of Zn4Sb3/CeFe(4-x)CoxSb12 nano-layered superlattices modified by MeV Si ion beam

NASA Astrophysics Data System (ADS)

Budak, S.; Guner, S.; Minamisawa, R. A.; Muntele, C. I.; Ila, D.

2014-08-01

We prepared multilayers of superlattice thin film system with 50 periodic alternating nano-layers of semiconducting half-Heusler β-Zn4Sb3 and skutterudite CeFe2Co2Sb12 compound thin films using ion beam assisted deposition (IBAD) with Au layers deposited on both sides as metal contacts. The deposited multilayer thin films have alternating layers about 5 nm thick. The total thickness of the multilayer system is 275 nm. The superlattices were then bombarded by 5 MeV Si ion at six different fluences to form nano-cluster structures. The film thicknesses and composition were monitored by Rutherford backscattering spectrometry (RBS) before and after MeV ion bombardment. We have measured the thermoelectric efficiency, Figure of Merit ZT, of the fabricated device by measuring the cross plane thermal conductivity by the 3rd harmonic (3ω) method, the cross plane Seebeck coefficient, and the electrical conductivity using the van der Pauw method before and after the MeV ion bombardments. We reached the remarkable thermoelectric Figure of Merit results at optimal fluences.

Thermoelectricity in correlated narrow-gap semiconductors

NASA Astrophysics Data System (ADS)

Tomczak, Jan M.

2018-05-01

We review many-body effects, their microscopic origin, as well as their impact on thermoelectricity in correlated narrow-gap semiconductors. Members of this class—such as FeSi and FeSb2—display an unusual temperature dependence in various observables: insulating with large thermopowers at low temperatures, they turn bad metals at temperatures much smaller than the size of their gaps. This insulator-to-metal crossover is accompanied by spectral weight-transfers over large energies in the optical conductivity and by a gradual transition from activated to Curie–Weiss-like behaviour in the magnetic susceptibility. We show a retrospective of the understanding of these phenomena, discuss the relation to heavy-fermion Kondo insulators—such as Ce3Bi4Pt3 for which we present new results—and propose a general classification of paramagnetic insulators. From the latter, FeSi emerges as an orbital-selective Kondo insulator. Focussing on intermetallics such as silicides, antimonides, skutterudites, and Heusler compounds we showcase successes and challenges for the realistic simulation of transport properties in the presence of electronic correlations. Further, we explore new avenues in which electronic correlations may contribute to the improvement of thermoelectric performance.

Mechanical and morphological properties of kenaf powder filled natural rubber latex foam

NASA Astrophysics Data System (ADS)

Karim, Ahmad Fikri Abdul; Ismail, Hanafi; Ariff, Zulkifli Mohamad

2015-07-01

This research is carried out by incorporate kenaf powder with natural rubber latex (NRL) compound and is foamed to make natural rubber latex foam (NRLF) by using a well known technique called Dunlop method. Different loading of kenaf powder was added to NRL compound and was foamed to make NRLF. The tensile properties, and morphology of kenaf filled NRLF was studied. Increase in kenaf loading reduced the tensile strength and elongation at break and of a compound. Modulus at 100% elongation of the compound increased with increased in filler loading. The morphological and micro structural characterization has been performed by using scanning electron microscopy (SEM).

Mechanical and morphological properties of kenaf powder filled natural rubber latex foam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karim, Ahmad Fikri Abdul, E-mail: a.fikri-89@yahoo.com; Ariff, Zulkifli Mohamad; Ismail, Hanafi

This research is carried out by incorporate kenaf powder with natural rubber latex (NRL) compound and is foamed to make natural rubber latex foam (NRLF) by using a well known technique called Dunlop method. Different loading of kenaf powder was added to NRL compound and was foamed to make NRLF. The tensile properties, and morphology of kenaf filled NRLF was studied. Increase in kenaf loading reduced the tensile strength and elongation at break and of a compound. Modulus at 100% elongation of the compound increased with increased in filler loading. The morphological and micro structural characterization has been performed bymore » using scanning electron microscopy (SEM)« less

Evaluating the Sensitivity of a Media-Fill Challenge Test Under Various Situations as a Reliable Method for Recommended Aseptic Technique Competency Assessment

PubMed Central

Moody, Colleen A.; Eckel, Stephen F.; Amerine, Lindsey B.

2015-01-01

Background: Microbial contamination of compounded medications is a serious concern within hospital pharmacies as it can lead to severe patient injury. The United States Pharmacopeia <797> mandates that pharmacy personnel responsible for preparing compounded sterile preparations must annually demonstrate competency in aseptic technique by performing a media-fill challenge test. Objective: The purpose of this study is to evaluate the sensitivity of a commonly used media-fill test through proper and improper compounding techniques. Methods: Two aseptically trained pharmacy technicians performed media-fill challenge testing by carrying out 5 separate manipulations 5 times each for a total of 25 trials. Sterile vials, syringes, and intravenous bags were prepared. The first manipulation followed best-practice aseptic technique and sterile compounding procedures. Each of the following 4 manipulations removed one aspect of best-practice aseptic technique. The prepared products were incubated at 20°C to 25°C. A positive result for microbial contamination is indicated by visible turbidity within the vials, syringes, and intravenous bags at the following check points: 24 hours, 72 hours, 7 days, 14 days, 21 days, and >30 days. Results: Twenty-five trials, each containing 10 distinct admixtures, resulted in a total of 250 compounded preparations. No single preparation showed signs of turbidity, sedimentation, or visible microbial growth at any of the 6 checkpoints yielding a 0% contamination rate. However, the positive controls inoculated with bacteria did have positive microbial growth results. Conclusion: A more sensitive test needs to be developed to provide assurances that all poor aseptic practices are detected in compounding personnel.

Heavy fermions, quantum criticality, and unconventional superconductivity in filled skutterudites and related materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andraka, Bohdan

2015-05-14

The main goal of this program was to explore the possibility of novel states and behaviors in Pr-based system exhibiting quantum critical behavior, PrOs₄Sb₁₂. Upon small changes of external parameter, such as magnetic field, physical properties of PrOs₄Sb₁₂ are drastically altered from those corresponding to a superconductor, to heavy fermion, to field-induced ordered phase with primary quadrupolar order parameter. All these states are highly unconventional and not understood in terms of current theories thus offer an opportunity to expand our knowledge and understanding of condensed matter. At the same time, these novel states and behaviors are subjects to intense internationalmore » controversies. In particular, two superconducting phases with different transition temperatures were observed in some samples and not observed in others leading to speculations that sample defects might be partially responsible for these exotic behaviors. This work clearly established that crystal disorder is important consideration, but contrary to current consensus this disorder suppresses exotic behavior. Superconducting properties imply unconventional inhomogeneous state that emerges from unconventional homogeneous normal state. Comprehensive structural investigations demonstrated that upper superconducting transition is intrinsic, bulk, and unconventional. The high quality of in-house synthesized single crystals was indirectly confirmed by de Haas-van Alphen quantum oscillation measurements. These measurements, for the first time ever reported, spanned several different phases, offering unprecedented possibility of studying quantum oscillations across phase boundaries.« less

Microstructure and thermoelectric properties of doped p-type CoSb3 under TGZM effect

NASA Astrophysics Data System (ADS)

Wang, Hongqiang; Li, Shuangming; Li, Xin; Zhong, Hong

2017-05-01

The Co-96.9 wt% Sb hypoeutectic alloy doped by 0.12 wt% YbFe was solidified in a Bridgman-type furnace based on temperature gradient zone melting (TGZM) effect. A mushy zone was observed between the complete liquid zone and the solid zone at different thermal stabilization time ranging from 15 min to 40 h. The mushy-zone solidified microstructures of the alloy only consist of CoSb3 and Sb phase. After 40 h thermal stabilization time, the volume fraction of CoSb3 in the mushy zone increases significantly up to 99.6% close to the solid-liquid interface. The hardness and fracture toughness of doped CoSb3 can reach 7.01 ± 0.69 GPa and 0.78 ± 0.08 MPa·m1/2, respectively. Meanwhile, the thermoelectric properties of the alloy were measured ranging from room temperature (RT) to 850 K. The Seebeck coefficient of the specimen prepared by TGZM effect after 40 h could reach 155 μV/K and the ZT value is 0.47 at 660 K, showing that it is feasible to prepare CoSb3 bulk material via TGZM effect. As a simple and one-step solidification method, the TGZM technique could be applied in the preparation of skutterudite compounds.

Thermal Barriers Developed for Solid Rocket Motor Nozzle Joints

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.; Dunlap, Patrick H., Jr.

2000-01-01

Space shuttle solid rocket motor case assembly joints are sealed with conventional O-ring seals that are shielded from 5500 F combustion gases by thick layers of insulation and by special joint-fill compounds that fill assembly splitlines in the insulation. On a number of occasions, NASA has observed hot gas penetration through defects in the joint-fill compound of several of the rocket nozzle assembly joints. In the current nozzle-to-case joint, NASA has observed penetration of hot combustion gases through the joint-fill compound to the inboard wiper O-ring in one out of seven motors. Although this condition does not threaten motor safety, evidence of hot gas penetration to the wiper O-ring results in extensive reviews before resuming flight. The solid rocket motor manufacturer (Thiokol) approached the NASA Glenn Research Center at Lewis Field about the possibility of applying Glenn's braided fiber preform seal as a thermal barrier to protect the O-ring seals. Glenn and Thiokol are working to improve the nozzle-to-case joint design by implementing a more reliable J-leg design and by using a braided carbon fiber thermal barrier that would resist any hot gases that the J-leg does not block.

Design Considerations of a Compounded Sterile Preparations Course

PubMed Central

Petraglia, Christine; Mattison, Melissa J.

2016-01-01

Objective. To design a comprehensive learning and assessment environment for the practical application of compounded sterile preparations using a constructivist approach. Design. Compounded Sterile Preparations Laboratory is a required 1-credit course that builds upon the themes of training aseptic technique typically used in health system settings and threads application of concepts from other courses in the curriculum. Students used critical-thinking skills to devise appropriate strategies to compound sterile preparations. Assessment. Aseptic technique skills were assessed with objective, structured, checklist-based rubrics. Most students successfully completed practical assessments using appropriate technique (mean assessment grade=83.2%). Almost all students passed the practical media fill (98%) and gloved fingertip sampling (86%) tests on the first attempt; all passed on the second attempt. Conclusion. Employing a constructivist scaffold approach to teaching proper hygiene and aseptic technique prepared students to pass media fill and gloved fingertip tests and to perform well on practical compounding assessments. PMID:26941438

Development of sampling method and chromatographic analysis of volatile organic compounds emitted from human skin.

PubMed

Grabowska-Polanowska, Beata; Miarka, Przemysław; Skowron, Monika; Sułowicz, Joanna; Wojtyna, Katarzyna; Moskal, Karolina; Śliwka, Ireneusz

2017-10-01

The studies on volatile organic compounds emitted from skin are an interest for chemists, biologists and physicians due to their role in development of different scientific areas, including medical diagnostics, forensic medicine and the perfume design. This paper presents a proposal of two sampling methods applied to skin odor collection: the first one uses a bag of cellulose film, the second one, using cellulose sachets filled with active carbon. Volatile organic compounds were adsorbed on carbon sorbent, removed via thermal desorption and analyzed using gas chromatograph with mass spectrometer. The first sampling method allowed identification of more compounds (52) comparing to the second one (30). Quantitative analyses for acetone, butanal, pentanal and hexanal were done. The skin odor sampling method using a bag of cellulose film, allowed the identification of many more compounds when compared with the method using a sachet filled with active carbon.

Wear Resistant Coatings for Titanium.

DTIC Science & Technology

1980-07-01

FISHTER NOOO1978-C-0889 UNCLASSIFIED PWA-FR-12303 NLlmhhhEEEEI, 111w .06 11112 1.1 4 Q MICROCOP AESOLUPON TEST CHART NATIONAL. BUREAU Of STANDARDS 1963... Compound ," ~ 113 g/22.7 kg (4 oz/50 Ib) Corrosion Inhibitor" ~ 4 mI/I (15 mI/gal) I. Fill tank to about of operating level with water 2. Add abrasive...slowly while circulating pump is on :. Add antisolidifying compound 4. Add corrosion inhibitor 5. F~ill to operating level. Etch Solution Hydrofluoric

Partition behavior of virgin olive oil phenolic compounds in oil-brine mixtures during thermal processing for fish canning.

PubMed

Sacchi, Raffaele; Paduano, Antonello; Fiore, Francesca; Della Medaglia, Dorotea; Ambrosino, Maria Luisa; Medina, Isabel

2002-05-08

The chemical modifications and partitioning toward the brine phase (5% salt) of major phenol compounds of extra virgin olive oil (EVOO) were studied in a model system formed by sealed cans filled with oil-brine mixtures (5:1, v/v) simulating canned-in-oil food systems. Filled cans were processed in an industrial plant using two sterilization conditions commonly used during fish canning. The partitioning of phenolic compounds toward brine induced by thermal processing was studied by reversed-phase high-performance liquid chromatographic analysis of the phenol fraction extracted from oils and brine. Hydroxytyrosol (1), tyrosol (2), and the complex phenolic compounds containing 1 and 2 (i.e., the dialdehydic form of decarboxymethyl oleuropein aglycon 3, the dialdehydic form of decarboxymethyl ligstroside aglycon 4, and the oleuropein aglycon 6) decreased in the oily phase after sterilization with a marked partitioning toward the brine phase. The increase of the total amount of 1 and 2 after processing, as well as the presence of elenolic acid 7 released in brine, revealed the hydrolysis of the ester bond of hydrolyzable phenolic compounds 3, 4, and 6 during thermal processing. Both phenomena (partitioning toward the water phase and hydrolysis) contribute to explain the loss of phenolic compounds exhibited by EVOO used as filling medium in canned foods, as well as the protection of n-3 polyunsaturated fatty acids in canned-in-EVOO fish products.

Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties

NASA Astrophysics Data System (ADS)

Gaultois, Michael W.; Oliynyk, Anton O.; Mar, Arthur; Sparks, Taylor D.; Mulholland, Gregory J.; Meredig, Bryce

2016-05-01

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT) offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. Carrete et al., Phys. Rev. X 4, 011019 (2014)], and experimental researchers generally do not directly use computation to drive their own synthesis efforts. To bridge this practical gap between experimental needs and computational tools, we report an open machine learning-based recommendation engine (http://thermoelectrics.citrination.com) for materials researchers that suggests promising new thermoelectric compositions based on pre-screening about 25 000 known materials and also evaluates the feasibility of user-designed compounds. We show this engine can identify interesting chemistries very different from known thermoelectrics. Specifically, we describe the experimental characterization of one example set of compounds derived from our engine, RE12Co5Bi (RE = Gd, Er), which exhibits surprising thermoelectric performance given its unprecedentedly high loading with metallic d and f block elements and warrants further investigation as a new thermoelectric material platform. We show that our engine predicts this family of materials to have low thermal and high electrical conductivities, but modest Seebeck coefficient, all of which are confirmed experimentally. We note that the engine also predicts materials that may simultaneously optimize all three properties entering into zT; we selected RE12Co5Bi for this study due to its interesting chemical composition and known facile synthesis.

Infrared spectra of some sulfides and their analogs of binary composition in the long-wave region

NASA Technical Reports Server (NTRS)

Povarennykh, A. S.; Sidorenko, G. A.; Solntseva, L. S.; Solntsev, B. P.

1981-01-01

The far infrared spectra (500-60/cm) of some simple sulfides and their analogs were studied. In all, 22 minerals with different structure types were investigated, out of which 14 are sulfides (galena, alabandite, pyrrhotite, sphalerite, wurtzite, cinnabar, realgar, orpiment, getchelite antimonite, molybdenite, pyrite, marcasite and heazlewoodite) 6 arsenides (niccolite, domeykite, arsenopyrite, lollingite, rammelsbergite and skutterudite), one telluride (tetradymite) and native arsenic. The main bands of infrared absorption spectra of the minerals are compared with the relative strength of the interatomic bonds and their interpretation is given.

A TiAlCu Metallization for ` n' Type CoSb_x Skutterudites with Improved Performance for High-Temperature Energy Harvesting Applications

NASA Astrophysics Data System (ADS)

Rao, Ashwin; Bosak, Gregg; Joshi, Binay; Keane, Jennifer; Nally, Luke; Peng, Adam; Perera, Susanthri; Waring, Alfred; Poudel, Bed

2017-04-01

The choice of the appropriate metallizing layer for high-temperature thermoelectric (TE) materials is a tricky task and poses varied challenges to researchers. In this work, a n type TiAl metallizing layer (90% Ti with 10% Al by weight with a copper foil) is proposed for a Yb_{0.2}Co4Sb_{12} skutterudite (SK) TE material coupled with a standard ` p type' SK base of Nd_{0.45}Ce_{0.45}Fe_{3.5}Co_{0.5}Sb_{12} with a 60:12:28% Fe:Ni:Cr metallizing layer. The n type and p type nanostructured SK powders are sintered at high temperatures and pressures in a DC hot press from which a TE device is assembled using diced, polished and property characterized TE legs (high figure of merit zT of 1.4 for n type and 1.2 for p type, respectively). The device is evaluated for functional degradation with repeated cycling to 500°C hot side (HS) and 50°C cold side (CS) temperatures in a specially designed high-vacuum test rig with key TE properties like peak power, open circuit voltage, and material internal resistance continuously recorded over each cycle. The device shows stable performance with <7% drop in TE harvested power over 2500 thermal cycles. With the industry benchmark for evaluating TE device performance being around 1000 thermal cycles (<10% drop in TE power over time), the study indicates stable performance of the n type TiAl metallizing layer over the device lifetime.

Anion-Anion Bonding and Topology in Ternary Iridium Seleno-Stannides.

PubMed

Trump, Benjamin A; Tutmaher, Jake A; McQueen, Tyrel M

2015-12-21

The synthesis and physical properties of two new and one known Ir-Sn-Se compound are reported. Their crystal structures are elucidated with transmission electron microscopy and powder X-ray diffraction. IrSn0.45Se1.55 is a pyrite phase which consists of tilted corner-sharing IrX6 octahedra with randomly distributed (Sn-Se)(4-) and (Se-Se)(2-) dimers. Ir2Sn3Se3 is a known trigonally distorted skutterudite that consists of cooperatively tilted corner-sharing IrSn3Se3 octahedra with ordered (Sn-Se)2(4-) tetramers. Ir2SnSe5 is a layered, distorted β-MnO2 (pyrolusite) structure consisting of a double IrSe6 octrahedral row, corner sharing in the a direction and edge sharing in the b direction. This distorted pyrolusite contains (Se-Se)(2-) dimers and Se(2-) anions, and each double row is "capped" with a (Sn-Se)n polymeric chain. Resistivity, specific heat, and magnetization measurements show that all three have insulating and diamagnetic behavior, indicative of low-spin 5d(6) Ir(3+). Electronic structure calculations on Ir2Sn3Se3 show a single, spherical, nonspin-orbit split valence band and suggest that Ir2Sn3Se3 is topologically nontrivial under tensile strain due to inversion of Ir-d and Se-p states.

Anion–Anion Bonding and Topology in Ternary Iridium Seleno–Stannides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trump, Benjamin A.; Tutmaher, Jake A.; McQueen, Tyrel M.

2015-12-21

The synthesis and physical properties of two new and one known Ir–Sn–Se compound are reported. Their crystal structures are elucidated with transmission electron microscopy and powder X-ray diffraction. IrSn0.45Se1.55 is a pyrite phase which consists of tilted corner-sharing IrX6 octahedra with randomly distributed (Sn–Se)4– and (Se–Se)2– dimers. Ir2Sn3Se3 is a known trigonally distorted skutterudite that consists of cooperatively tilted corner-sharing IrSn3Se3 octahedra with ordered (Sn–Se)24– tetramers. Ir2SnSe5 is a layered, distorted β-MnO2 (pyrolusite) structure consisting of a double IrSe6 octrahedral row, corner sharing in the a direction and edge sharing in the b direction. This distorted pyrolusite contains (Se–Se)2– dimersmore » and Se2– anions, and each double row is “capped” with a (Sn–Se)n polymeric chain. Resistivity, specific heat, and magnetization measurements show that all three have insulating and diamagnetic behavior, indicative of low-spin 5d6 Ir3+. Electronic structure calculations on Ir2Sn3Se3 show a single, spherical, nonspin–orbit split valence band and suggest that Ir2Sn3Se3 is topologically nontrivial under tensile strain due to inversion of Ir-d and Se-p states.« less

Development of Thermal Barriers For Solid Rocket Motor Nozzle Joints

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.; Dunlap, Patrick H., Jr.

2000-01-01

Joints in the Space Shuttle solid rocket motors are sealed by O-rings to contain combustion gases inside the rocket that reach pressures of up to 900 psi and temperatures of up to 5500 F. To provide protection for the O-rings, the motors are insulated with either phenolic or rubber insulation. Gaps in the joints leading up to the O-rings are filled with polysulfide joint-fill compounds as an additional level of protection. The current RSRM nozzle-to-case joint design incorporating primary, secondary, and wiper O-rings experiences gas paths through the joint-fill compound to the innermost wiper O-ring in about one out of every seven motors. Although this does not pose a safety hazard to the motor, it is an undesirable condition that NASA and rocket manufacturer Thiokol want to eliminate. Each nozzle-to-case joint gas path results in extensive reviews and evaluation before flights can be resumed. Thiokol and NASA Marshall are currently working to improve the nozzle-to-case joint design by implementing a more reliable J-leg design that has been used successfully in the field and igniter joint. They are also planning to incorporate the NASA Glenn braided carbon fiber thermal barrier into the joint. The thermal barrier would act as an additional level of protection for the O-rings and allow the elimination of the joint-fill compound from the joint.

Chromatographic and Spectral Analysis of Two Main Extractable Compounds Present in Aqueous Extracts of Laminated Aluminum Foil Used for Protecting LDPE-Filled Drug Vials

PubMed Central

Akapo, Samuel O.; Syed, Sajid; Mamangun, Anicia; Skinner, Wayne

2009-01-01

Laminated aluminum foils are increasingly being used to protect drug products packaged in semipermeable containers (e.g., low-density polyethylene (LDPE)) from degradation and/or evaporation. The direct contact of such materials with primary packaging containers may potentially lead to adulteration of the drug product by extractable or leachable compounds present in the closure system. In this paper, we described a simple and reliable HPLC method for analysis of an aqueous extract of laminated aluminum foil overwrap used for packaging LDPE vials filled with aqueous pharmaceutical formulations. By means of combined HPLC-UV, GC/MS, LC/MS/MS, and NMR spectroscopy, the two major compounds detected in the aqueous extracts of the representative commercial overwraps were identified as cyclic oligomers with molecular weights of 452 and 472 and are possibly formed from poly-condensation of the adhesive components, namely, isophthalic acid, adipic acid, and diethylene glycol. Lower molecular weight compounds that might be associated with the “building blocks” of these compounds were not detected in the aqueous extracts. PMID:20140083

Liquid-Metal Pump Technologies for Nuclear Surface Power

NASA Technical Reports Server (NTRS)

Polzin, K. A.

2007-01-01

Multiple liquid-metal pump options are reviewed for the purpose of determining the technologies that are best suited for inclusion in a nuclear reactor thermal simulator intended to test prototypical space nuclear system components. Conduction, induction, and thermoelectric electromagnetic pumps are evaluated based on their performance characteristics and the technical issues associated with incorporation into a reactor system. The thermoelectric pump is recommended for inclusion in the planned system at NASA MSFC based on its relative simplicity, low power supply mass penalty, flight heritage, and the promise of increased pump efficiency over earlier flight pump designs through the use of skutterudite thermoelectric elements.

Phenolic Molding Compounds

NASA Astrophysics Data System (ADS)

Koizumi, Koji; Charles, Ted; de Keyser, Hendrik

Phenolic Molding Compounds continue to exhibit well balanced properties such as heat resistance, chemical resistance, dimensional stability, and creep resistance. They are widely applied in electrical, appliance, small engine, commutator, and automotive applications. As the focus of the automotive industry is weight reduction for greater fuel efficiency, phenolic molding compounds become appealing alternatives to metals. Current market volumes and trends, formulation components and its impact on properties, and a review of common manufacturing methods are presented. Molding processes as well as unique advanced techniques such as high temperature molding, live sprue, and injection/compression technique provide additional benefits in improving the performance characterisitics of phenolic molding compounds. Of special interest are descriptions of some of the latest innovations in automotive components, such as the phenolic intake manifold and valve block for dual clutch transmissions. The chapter also characterizes the most recent developments in new materials, including long glass phenolic molding compounds and carbon fiber reinforced phenolic molding compounds exhibiting a 10-20-fold increase in Charpy impact strength when compared to short fiber filled materials. The role of fatigue testing and fatigue fracture behavior presents some insight into long-term reliability and durability of glass-filled phenolic molding compounds. A section on new technology outlines the important factors to consider in modeling phenolic parts by finite element analysis and flow simulation.

Poly (ricinoleic acid) based novel thermosetting elastomer.

PubMed

Ebata, Hiroki; Yasuda, Mayumi; Toshima, Kazunobu; Matsumura, Shuichi

2008-01-01

A novel bio-based thermosetting elastomer was prepared by the lipase-catalyzed polymerization of methyl ricinoleate with subsequent vulcanization. Some mechanical properties of the cured carbon black-filled polyricinoleate compounds were evaluated as a thermosetting elastomer. It was found that the carbon black-filled polyricinoleate compounds were readily cured by sulfur curatives to produce a thermosetting elastomer that formed a rubber-like sheet with a smooth and non-sticky surface. The curing behaviors and mechanical properties were dependent on both the molecular weight of the polyricinoleate and the amount of the sulfur curatives. Cured compounds consisting of polyricinoleate with a molecular weight of 100,800 showed good mechanical properties, such as a hardness of 48 A based on the durometer A measurements, a tensile strength at break of 6.91 MPa and an elongation at break of 350%.

Effect of reflection losses on stationary dielectric-filled nonimaging concentrators

NASA Astrophysics Data System (ADS)

Madala, Srikanth; Boehm, Robert F.

2016-10-01

The effect of Fresnel reflection and total internal reflection (TIR) losses on the performance parameters in refractive solar concentrators has often been downplayed because most refractive solar concentrators are traditionally the imaging type, yielding a line or point image on the absorber surface when solely interacted with paraxial etendue ensured by solar tracking. Whereas, with refractive-type nonimaging solar concentrators that achieve two-dimensional (rectangular strip) focus or three-dimensional (circular or elliptical) focus through interaction with both paraxial and nonparaxial etendue within the acceptance angle, the Fresnel reflection and TIR losses are significant as they will affect the performance parameters and, thereby, energy collection. A raytracing analysis has been carried out to illustrate the effects of Fresnel reflection and TIR losses on four different types of stationary dielectric-filled nonimaging concentrators, namely V-trough, compound parabolic concentrator, compound elliptical concentrator, and compound hyperbolic concentrator. The refractive index (RI) of a dielectric fill material determines the acceptance angle of a solid nonimaging collector. Larger refractive indices yield larger acceptance angles and, thereby, larger energy collection. However, they also increase the Fresnel reflection losses. This paper also assesses the relative benefit of increasing RI from an energy collection standpoint.

Summer Research Program (1992). Summer Faculty Research Program (SFRP) Reports. Volume 5B. Wright Laboratory

DTIC Science & Technology

1992-12-01

composite system was made of carbon black-filled proprietary rubber compound matrix and 1260/2 39- 6 nylon cord reinforcement laid at an angle of +/-38...1.5 urn. 2) These are ternary compounds without the additional complication of added phosphorous as in the common compound InGaAsP. 3) Recent...theoretical coirputations indicate that these compounds may have large optical nonlinearities. For thin layers the lattice mismatch induces internal strain

The uranium-bearing nickel-cobalt-native silver deposits in the Black Hawk district, Grant County, New Mexico

USGS Publications Warehouse

Gillerman, Elliot; Whitebread, Donald H.

1953-01-01

The Black Hawk (Bullard Peak) district, Grant County, N. Mex., is 21 miles by road west of Silver City. From 1881 to 1893 more than $1,000,000.00 of high-grade silver ore is reported to have been shipped from the district. Since 1893 there has been no mining in the district except during a short period in 1917 when the Black Hawk mine was rehabilitated. Pre-Cambrian quartz diorite gneiss, which contains inclusions of quartzite, schist, monzonite, and quartz monzonite, is the most widespread rock in the district. The quartz diorite gneiss is intruded by many pre-Cambrian and younger rocks, including diorite granite, diabase, monzonite porphyry and andesite and is overlain by the Upper Cretaceous Beartooth quartzite. The monzonite porphyry, probably of late Cretaceous or early Tertiary age, forms a small stock along the northwestern edge of the district and numerous dikes and irregular masses throughout the district. The ore deposits are in fissure veins that contain silver, cobalt, and uranium. The ore minerals, which include native silver, niccolite, millerite, skutterudite, nickel skutterudite, bismuthinite, pitchblende, and sphalerite, are in a carbonate gangue in narrow, persistent veins, most of which trend northeasterly. Pitchblende has been identified in the Black Hawk and the Alhabra deposits and unidentified radioactive minerals were found at five other localities. The deposits that contain the radioactive minerals constitude a belt 600 to 1,500 feet wide that trends about N. 45° E., and is approximately parallel to the southeastern boundary of the monzonite porphyry stock. All the major ore deposits are in the quartz diorite gneiss in close proximity to the monzonite porphyry. The ore deposits are similar to the deposits at Great Bear Lake, Canada, and Joachimstahl, Czechoslovakia.

Synthesis Road Map Problems in Organic Chemistry

ERIC Educational Resources Information Center

Schaller, Chris P.; Graham, Kate J.; Jones, T. Nicholas

2014-01-01

Road map problems ask students to integrate their knowledge of organic reactions with pattern recognition skills to "fill in the blanks" in the synthesis of an organic compound. Students are asked to identify familiar organic reactions in unfamiliar contexts. A practical context, such as a medicinally useful target compound, helps…

Effect of Opalescence(®) bleaching gels on the elution of bulk-fill composite components.

PubMed

Schuster, Lena; Reichl, Franz-Xaver; Rothmund, Lena; He, Xiuli; Yang, Yang; Van Landuyt, Kirsten L; Kehe, Kai; Polydorou, Olga; Hickel, Reinhard; Högg, Christof

2016-02-01

Bleaching treatments can affect release of components from conventional composites. In this continuing study the influence of two different bleaching gels on the elution of bulk-fill composite components was investigated. The composites Tetric EvoCeram(®) Bulk Fill, QuiXFil™ and X-tra fil were treated with the bleaching gels Opalescence PF 15% (PF 15%) for 5 h and PF 35% (PF 35%) for 30 min and then stored in methanol and water for 24 h and 7 d. The eluates were analyzed by gas chromatography/mass spectrometry (GC/MS). Unbleached specimens were used as control group. A total of 7 different elutable substances have been identified from the investigated composites after bleaching-treatment. Three of them were methacrylates: 2-hydroxyethyl methacrylate (HEMA), triethylene glycol dimethacrylate (TEGDMA) and trimethylolpropane trimethacrylate (TMPTMA). Compared to the unbleached controls an increase in elution after PF 15%-treatment of following compounds was found: HEMA (Tetric EvoCeram(®) Bulk Fill), TEGDMA (QuiXFil™, X-tra fil) and 4-N,N-dimethylaminobenzoic acid butyl ethoxy ester (DMABEE) (Tetric EvoCeram(®) Bulk Fill, QuiXFil™, X-tra fil). Following compounds showed a reduction in elution after PF 35%-treatment compared to controls: TEGDMA (QuiXFil™) and DMABEE (Tetric EvoCeram(®) Bulk Fill). The highest concentration of HEMA was 0.22 mmol/l (Tetric EvoCeram(®) Bulk Fill, methanol, 7 d, PF 15%), the highest concentration of TEGDMA was 0.3 mmol/l (X-tra fil, water, 7 d, PF 15%) and the highest concentration of DMABEE was 0.05 mmol/l (QuiXFil™, water, 7 d, PF 35%). PF 15% and PF 35% can lead to reduced and/or increased elution of some bulk-fill components, compared to unbleached bulk-fill composites. Copyright © 2015 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Incorporation of Hands-On Sterile Technique Instruction in an Introductory Pharmacy Practice Experience

PubMed Central

Cruthirds, Danielle; Coward, Lori

2015-01-01

Objective. To examine sterile technique and basic sterile compounding procedures among third-year pharmacy students. Design. Third year pharmacy students participating in an introductory pharmacy practice experience (IPPE) in 2012 (n=126) and 2013 (n=119) performed a modified low-risk compounded sterile product (CSP) media fill challenge test, then prepared a 5 mg/mL vancomycin solution that was subsequently analyzed for accuracy. Assessment. To identify deficiencies in sterile procedures, students were observed while performing a modified low-risk CSP media fill challenge test. In the first year of conducting the challenge test (2012), 3 deficiencies were identified: hand washing before compounding, cleaning items with alcohol prior to start, and cleaning work area upon completion. In 2013, significant improvements were observed in these 3 areas after students watched a demonstration video. Examination of CSPs revealed less than 1% contamination in both years. Analysis of compounded vancomycin solutions showed that 84% and 71% of students prepared solutions in 2012 and 2013, respectively, were within 10% of the targeted final concentration. Conclusion. Hands-on sterile compounding exercises are typically delivered early in the pharmacy professional curriculum with minimal reinforcement in subsequent years. Providing opportunities for advanced pharmacy students to refresh and practice sterile compounding procedures allows students to refine their skills before entering pharmacy practice. PMID:25861109

Characterization of fill deposits in the Calumet region of northwestern Indiana and northeastern Illinois

USGS Publications Warehouse

Kay, Robert T.; Greeman, Theodore K.; Duwelius, Richard F.; King, Robin B.; Nazimek, John E.; Petrovski, David M.

1997-01-01

Industrial wastes, municipal solid wastes, steel-industry wastes, and, perhaps, dredging spoil can be associated with increased concentrations of volatile and semivolatile organic compounds, pesticides, cyanide, metals, or major ions in ground water in this area. Construction debris, ash, cinders, and natural fill may be associated with increased concentrations of major ions in ground water.

Novel rattling of K atoms in aluminium-doped defect pyrochlore tungstate

NASA Astrophysics Data System (ADS)

Shoko, Elvis; Kearley, Gordon J.; Peterson, Vanessa K.; Mutka, Hannu; Koza, Michael M.; Yamaura, Jun-ichi; Hiroi, Zenji; Thorogood, Gordon J.

2014-07-01

Rattling dynamics have been identified as fundamental to superconductivity in defect pyrochlore osmates and aluminium vanadium intermetallics, as well as low thermal conductivity in clathrates and filled skutterudites. Combining inelastic neutron scattering (INS) measurements and ab initio molecular dynamics (MD) simulations, we use a new approach to investigate rattling in the Al-doped defect pyrochlore tungstates: AAl0.33W1.67O6 (A = K, Rb, Cs). We find that although all the alkali metals rattle, the rattling of the K atoms is unique, not only among the tungstates but also among the analogous defect osmates, KOs2O6 and RbOs2O6. Detailed analysis of the MD trajectories reveals that two unique features set the K dynamics apart from the rest, namely, (1) quasi one-dimensional local diffusion within a cage, and (2) vibration at a range of frequencies. The local diffusion is driven by strongly anharmonic local potentials around the K atoms exhibiting a double-well structure in the direction of maximum displacement, which is also the direction of local diffusion. On the other hand, vibration at a range of frequencies is a consequence of the strong anisotropy in the local potentials around the K atoms as revealed by directional magnitude spectra. We present evidence to show that it is the smaller size rather than the smaller mass of the K rattler which leads to the unusual dynamics. Finally, we suggest that the occurrence of local diffusion and vibration at a range of frequencies in the dynamics of a single rattler, as found here for the K atoms, may open new possibilities for phonon engineering in thermoelectric materials.

Transport and NMR characteristics of the skutterudite-related compound Ca3Rh4Sn13

NASA Astrophysics Data System (ADS)

Tseng, C. W.; Kuo, C. N.; Li, B. S.; Wang, L. M.; Gippius, A. A.; Kuo, Y. K.; Lue, C. S.

2018-02-01

We report the electronic properties of the Yb3Rh4Sn13-type single crystalline Ca3Rh4Sn13 by means of the electrical resistivity, Hall coefficient, Seebeck coefficient, thermal conductivity, as well as 119Sn nuclear magnetic resonance (NMR) measurements. The negative sign of the Hall coefficient and Seebeck coefficient at low temperatures suggests that the n-type carriers dominate the electrical transport in Ca3Rh4Sn13, in contrast to the observations in Sr3Rh4Sn13 which has a p-type conduction. Such a finding indicates a significant difference in the electronic features between these two stannides. Furthermore, we analyzed the temperature-dependent 119Sn NMR spin-lattice relaxation rate for Ca3Rh4Sn13, (Sr0.7Ca0.3)3Rh4Sn13, and Sr3Rh4Sn13 to examine the change of the electronic Fermi-level density of states (DOS) in (Sr1-xCax)3Rh4Sn13. It indicates that the Sn 5s partial Fermi-level DOS enhances with increasing the Ca content, being consistent with the trend of the superconducting temperature. Since the total Fermi-level DOS usually obeys the same trend of the partial Fermi-level DOS, the NMR analysis provides microscopic evidence for the correlation between the electronic DOS and superconductivity of the (Sr1-xCax)3Rh4Sn13 system.

Morphology and thermal stability of nano titanium dioxide filled natural rubber prepared by latex mixing method

NASA Astrophysics Data System (ADS)

Hayeemasae, N.; Surya, I.; Ismail, H.

2018-02-01

This paper deals with the morphology and thermal stability of nano Titanium Dioxide (TiO2) filled natural rubber composites. This study also suggests a new method of incorporating TiO2. Aqueous dispersions of nano TiO2at the loadings of 0, 2, 4, 6 and 8 phr were dispersed in natural rubber latex, the resulting compounds were then dried prior to mixing it with other ingredients on a two-roll mill. By applying this technique, the homogeneity of the compound is significantly improved. This can be clearly seen from the morphology observed. Adding TiO2 results in shifting the decomposition temperature and char residue irrespective of the loadings of nano TiO2.

Preparation and properties of single-walled nanotubes filled with inorganic compounds

NASA Astrophysics Data System (ADS)

Eliseev, Andrei A.; Kharlamova, M. V.; Chernysheva, M. V.; Lukashin, Alexey V.; Tretyakov, Yuri D.; Kumskov, A. S.; Kiselev, N. A.

2009-09-01

The state-of-the-art methods for filling single-walled carbon nanotubes (SWNTs) are analyzed systematically. In situ and ex situ approaches for filling SWNTs are addressed. They are based on both intercalation of inorganic substances from the gas phase, solution or melts inside SWNTs and the formation of nanocrystals inside the channels as a result of chemical reactions. A comparative evaluation of these methods is performed, and major requirements for successful formation of '1D-crystal@SWNT' nanocomposites are formulated. The functional properties of the intercalated single-walled nanotubes and their possible applications in modern nanotechnologies are discussed.

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem.

PubMed

Canny, Stephanie A; Cruz, Yasel; Southern, Mark R; Griffin, Patrick R

2012-01-01

Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. http://chemutils.florida.scripps.edu/pcpromiscuity southern@scripps.edu

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem

PubMed Central

Canny, Stephanie A.; Cruz, Yasel; Southern, Mark R.; Griffin, Patrick R.

2012-01-01

Summary: Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. Availability: http://chemutils.florida.scripps.edu/pcpromiscuity Contact: southern@scripps.edu PMID:22084255

Biomonitoring of DNA damage in peripheral blood lymphocytes of subjects with dental restorative fillings.

PubMed

Di Pietro, Angela; Visalli, Giuseppa; La Maestra, Sebastiano; Micale, Rosanna; Baluce, Barbara; Matarese, Giovanni; Cingano, Luciano; Scoglio, Maria Elena

2008-02-29

Dental fillings provide a major iatrogenic exposure to xenobiotic compounds due to the high prevalence of surface restorations in developed countries. Experimental data suggest that both amalgams, which contain mercury, and resin-based dental materials cause an impairment of the cellular pro- and anti-oxidant redox balance. The aim of this study was to assess the potential genotoxicity of dental restorative compounds in peripheral blood lymphocytes of young exposed subjects compared with controls. The study examined, by use of the comet assay, 68 carefully selected subjects taking into account the major known confounding factors. In the 44 exposed subjects, the mean numbers of restored surfaces was 3.0 and 3.8 in males and females, respectively. Tail length, percentage of DNA in the tail, tail moment or Olive tail moment were twofold higher in the exposed group than in unexposed controls, with significant differences. No significant difference was observed between amalgam and composite fillings. Furthermore, as shown by multivariate analysis, the association between dental fillings and DNA damage was enhanced by the number of fillings and by the exposure time. Among the lifestyle variables, a moderate physical activity showed a protective effect, being inversely correlated to the DNA damage parameters evaluated. On the whole, the use of DNA-migration allowed us to detect for the first time the potential adverse impact on human health of both kinds of dental filling constituents, the amalgams and the methacrylates. The main mechanism underlying the genotoxicity of dental restorative materials of various nature may be ascribed to the ability of both amalgams and methacrylates to trigger the generation of cellular reactive oxygen species, able to cause oxidative DNA lesions.

Liquid Metal Pump Technologies for Nuclear Surface Power

NASA Technical Reports Server (NTRS)

Polzin, Kurt A.

2007-01-01

Multiple liquid metal pump options are reviewed for the purpose of determining the technologies that are best suited for inclusion in a nuclear reactor thermal simulator intended to rest prototypical space nuclear surface power system components. Conduction, induction and thermoelectric electromagnetic pumps are evaluated based on their performance characteristics and the technical issues associated with incorporation into a reactor system. A thermoelectric electromagnetic pump is selected as the best option for use in NASA-MSFC's Fission Surface Power-Primary Test Circuit reactor simulator based on its relative simplicity, low power supply mass penalty, flight heritage, and the promise of increased pump efficiency over those earlier pump designs through the use of skutterudite thermoelectric elements.

Treatment of domestic wastewater by subsurface flow constructed wetlands filled with gravel and tire chip media.

PubMed

Richter, A Y; Weaver, R W

2003-12-01

Subsurface flow constructed wetlands (SFCWs) are becoming increasingly common in on-site treatment of wastewater. Gravel is the most popular form of wetland fill medium, but tire chips provide more porosity, are less dense, and less expensive. This study determines the treatment efficiency of SFCWs filled with gravel or tire chip media to treat domestic wastewater. The influent and effluent of six SFCWs filled with tire chip medium and six SFCWs filled with gravel were monitored for 5 to 16 consecutive months. Parameters measured included pH, biochemical oxygen demand (BOD5), total and volatile suspended solids, NH4, P, and fecal and total coliforms. The only clear difference between medium types in wetland performance was for P. Soluble P in the effluent averaged 1.6 +/- 1.0 mg l(-1) in the tire chip-filled wetlands and 4.8 +/- 3.2 mg l(-1) in the gravel-filled wetlands. Most likely, Fe from exposed wires in shredded steel-belted tires complexed with P to create an insoluble compound. Tire chips may be a better fill medium for SFCWs than gravel because of higher porosity, lower cost, and greater reduction of P in effluent.

Growth and Filling Regularities of Filamentary Channels in Non-Metallic Inorganic Coatings Under Anodic Oxidation of Valve Metals. Mathematical Modeling

NASA Astrophysics Data System (ADS)

Mamaev, A. I.; Mamaeva, V. A.; Kolenchin, N. F.; Chubenko, A. K.; Kovalskaya, Ya. B.; Dolgova, Yu. N.; Beletskaya, E. Yu.

2015-12-01

Theoretical models are developed for growth and filling processes in filamentary channels of nanostructured non-metallic coatings produced by anodizing and microplasma oxidation. Graphical concentration distributions are obtained for channel-reacting anions, cations, and sparingly soluble reaction products depending on the time of electric current transmission and the length of the filamentary channel. Graphical distributions of the front moving velocity for the sparingly soluble compound are presented. The resulting model representation increases the understanding of the anodic process nature and can be used for a description and prediction of porous anodic film growth and filling. It is shown that the character of the filamentary channel growth and filling causes a variety of processes determining the textured metal - nonmetallic inorganic coating phase boundary formation.

In situ DMSO hydration measurements of HTS compound libraries.

PubMed

Ellson, R; Stearns, R; Mutz, M; Brown, C; Browning, B; Harris, D; Qureshi, S; Shieh, J; Wold, D

2005-09-01

Compounds used in high throughput screening (HTS) are typically dissolved in DMSO. These solutions are stored automation-friendly racks of wells or tubes. DMSO is hygroscopic and quickly absorbs water from the atmosphere. When present in DMSO compound solutions, water can accelerate degradation and precipitation. Understanding DMSO hydration in an HTS compound library can improve storage and screening methods by managing the impact of water on compound stability. A non-destructive, acoustic method compatible with HTS has been developed to measure water content in DMSO solutions. Performance of this acoustic method was compared with an optical technique and found to be in good agreement. The accuracy and precision of acoustic measurements was shown to be under 3% over the tested range of DMSO solutions (0% to 35% water by volume) and insensitive to the presence of HTS compounds at typical storage concentrations. Time course studies of hydration for wells in 384-well and 1536-well microplates were performed. Well geometry, fluid volume, well position and atmospheric conditions were all factors in hydration rate. High rates of hydration were seen in lower-volume fills, higher-density multi-well plates and when there was a large differential between the humidity of the lab and the water content of the DMSO. For example, a 1536-well microplate filled with 2microL of 100% DMSO exposed for one hour to a laboratory environment with approximately 40% relative humidity will absorb over 6% water by volume. Understanding DMSO hydration rates as well as the ability to reverse library hydration are important steps towards managing stability and availability of compound libraries.

Capture compound mass spectrometry sheds light on the molecular mechanisms of liver toxicity of two Parkinson drugs.

PubMed

Fischer, Jenny J; Michaelis, Simon; Schrey, Anna K; Graebner, Olivia Graebner nee; Glinski, Mirko; Dreger, Mathias; Kroll, Friedrich; Koester, Hubert

2010-01-01

Capture compound mass spectrometry (CCMS) is a novel technology that helps understand the molecular mechanism of the mode of action of small molecules. The Capture Compounds are trifunctional probes: A selectivity function (the drug) interacts with the proteins in a biological sample, a reactivity function (phenylazide) irreversibly forms a covalent bond, and a sorting function (biotin) allows the captured protein(s) to be isolated for mass spectrometric analysis. Tolcapone and entacapone are potent inhibitors of catechol-O-methyltransferase (COMT) for the treatment of Parkinson's disease. We aimed to understand the molecular basis of the difference of both drugs with respect to side effects. Using Capture Compounds with these drugs as selectivity functions, we were able to unambiguously and reproducibly isolate and identify their known target COMT. Tolcapone Capture Compounds captured five times more proteins than entacapone Capture Compounds. Moreover, tolcapone Capture Compounds isolated mitochondrial and peroxisomal proteins. The major tolcapone-protein interactions occurred with components of the respiratory chain and of the fatty acid beta-oxidation. Previously reported symptoms in tolcapone-treated rats suggested that tolcapone might act as decoupling reagent of the respiratory chain (Haasio et al., 2002b). Our results demonstrate that CCMS is an effective tool for the identification of a drug's potential off targets. It fills a gap in currently used in vitro screens for drug profiling that do not contain all the toxicologically relevant proteins. Thereby, CCMS has the potential to fill a technological need in drug safety assessment and helps reengineer or to reject drugs at an early preclinical stage.

Temperature and pressure effects on elastic properties of relaxor ferroelectrics and thermoelectrics: A resonant ultrasound spectroscopy study

NASA Astrophysics Data System (ADS)

Tennakoon, Sumudu P.

Relaxor ferroelectric lead magnesium niobate-lead titanate (PMN-PT) material exhibits exceptional electromechanical properties. The material undergoes a series of structural phase transitions with changes in temperature and the chemical composition. The work covered in this dissertation seek to gain insight into the phase diagram of PMN-PT using temperature and pressure dependence of the elastic properties. Single crystal PMN-PT with a composition near morphotropic phase boundary (MPB) was investigated using a resonant ultrasound spectroscopy (RUS) methodologies in the temperature range of 293 K - 800 K and the pressure range from near vacuum to 3.4 MPa. At atmospheric pressure, significantly high acoustic attenuation of PMN-PT is observed at temperatures below 400 K. A strong stiffening is observed in the temperature range of 400 K - 673 K, followed by a gradual softening at higher temperatures. With varying pressure, an increased pressure sensitivity of the elastic properties of PMN-PT is observed at the temperatures in the stiffening phase. Elastic behavior at elevated temperatures and pressures were studied for correlations with the ferroelectric domains at temperatures below the Curie temperature (TC), the locally polarized nano-regions, and an existence of pseudo-cubic crystalline at higher temperatures between (TC and TB). Thermoelectric lanthanum tellurides and skutterudites are being investigated by NASA's Jet Propulsion Laboratory for advanced thermoelectric generates (TEGs). Effects of nickel (Ni) doping on elastic properties of lanthanum tellurides at elevated temperatures were investigated in the temperature range of 293 K - 800 K. A linear stiffening was observed with increasing the Ni content in the material. Elastic properties of p-type and n-type bismuth-based skutterudites were investigated in the temperature range of 293 K - 723 K. Elastic properties of rare-earth doped strontium titanate were also investigated in the temperature range of 293 K - 750 K.

Mg-enriched erythrite from Bou Azzer, Anti-Atlas Mountains, Morocco: geochemical and spectroscopic characteristics

NASA Astrophysics Data System (ADS)

Dumańska-Słowik, Magdalena; Pieczka, Adam; Natkaniec-Nowak, Lucyna; Kunecki, Piotr; Gaweł, Adam; Heflik, Wiesław; Smoliński, Wojciech; Kozub-Budzyń, Gabriela

2018-06-01

Supergene Mg-enriched erythrite, with an average composition (Co2.25Mg0.58Ni0.14Fe0.04Mn0.02 Zn0.02) (As1.97P<0.01O8)·8H2O, accompanied by skutterudite, roselite and alloclasite, was identified in a pneumo-hydrothermal quartz-feldspar-carbonate matrix within the ophiolite sequence of Bou Azzer in Morocco. The unit cell parameters of monoclinic Mg-enriched erythrite [space group C2/ m, a = 10.252(2) Å, b = 13.427(3) Å, c = 4.757(3) Å, ß = 105.12(1)°] make the mineral comparable with erythrite from other localities. The composition of the sample represents the solid solution between erythrite, hörnesite and annabergite, that is, the nearest to the endmember erythrite. However, Mg-enriched erythrite forming the crystal exhibits variable compositions, especially in Mg and Co contents, with Mg increasing from 0.32 up to 1.39 apfu, and Co decreasing from 2.53 to 1.50 apfu, which manifests in the fine compositional oscillatory zoning. It is the highest content of Mg in erythrite structure reported so far. The most intensive Raman active ν3 and ν1 bands, recorded for the crystal's zones with maximum Mg contents, occur at 865 and 800 cm- 1 and are shifted towards higher wavenumbers, where normally hörnesite Raman bands appear. The characteristic oscillatory zoning texture results from varying contents of main and trace elements mobilized from the host ores (Co arsenides, mainly skutterudite) and rock-forming minerals (among others, dolomite) by the solutions in the oxidation zone of the ore deposits. The heating of the Mg-enriched erythrite up to 1000 °C leads to the crystallization of the water-free (Co,Mg)3(AsO4)2 phase.

Conjugated polymers and their use in optoelectronic devices

DOEpatents

Marks, Tobin J.; Guo, Xugang; Zhou, Nanjia; Chang, Robert P. H.; Drees, Martin; Facchetti, Antonio

2016-10-18

The present invention relates to certain polymeric compounds and their use as organic semiconductors in organic and hybrid optical, optoelectronic, and/or electronic devices such as photovoltaic cells, light emitting diodes, light emitting transistors, and field effect transistors. The present compounds can provide improved device performance, for example, as measured by power conversion efficiency, fill factor, open circuit voltage, field-effect mobility, on/off current ratios, and/or air stability when used in photovoltaic cells or transistors. The present compounds can have good solubility in common solvents enabling device fabrication via solution processes.

A comparison of the technological effectiveness of dairy wastewater treatment in anaerobic UASB reactor and anaerobic reactor with an innovative design.

PubMed

Jedrzejewska-Cicinska, M; Kozak, K; Krzemieniewski, M

2007-10-01

The present research was an investigation of the influence of an innovative design of reactor filled with polyethylene (PE) granulate on model dairy wastewater treatment efficiency under anaerobic conditions compared to that obtained in a typical UASB reactor. The experiment was conducted at laboratory scale. An innovative reactor was designed with the reaction chamber inclined 30 degrees in relation to the ground with upward waste flow and was filled with PE granular material. Raw model dairy wastewater was fed to two anaerobic reactors of different design at the organic loading rate of 4 kg COD m(-3)d(-1). Throughout the experiment, a higher removal efficiency of organic compounds was observed in the reactor with an innovative design and it was higher by 7.1% on average than in the UASB reactor. The total suspended solids was lower in the wastewater treated in the anaerobic reactor with the innovative design. Applying a PE granulated filling in the chamber of the innovative reactor contributed to an even distribution of sludge biomass in the reactor, reducing washout of anaerobic sludge biomass from the reaction chamber and giving a higher organic compounds removal efficiency.

Enantioresolution in electrokinetic chromatography-complete filling technique using sulfated gamma-cyclodextrin. Software-free topological anticipation.

PubMed

Escuder-Gilabert, Laura; Martín-Biosca, Yolanda; Medina-Hernández, María José; Sagrado, Salvador

2016-10-07

Few papers have tried to predict the resolution ability of chiral selectors in capillary electrophoresis for the separation of the enantiomers of chiral compounds. In a previous work, we have used molecular information available on-line to establish enantioresolution levels of basic compounds using highly sulfated β-CD (HS-β-CD) as chiral selector in electrokinetic chromatography-complete filling technique (EKC-CFT). The present study is a continuation of this previous work, introducing some novelties. In this work, the ability of sulfated γ-cyclodextrin (S-γ-CD) as chiral selector in EKC-CFT is modelled for the first time. Thirty-three structurally unrelated cationic and neutral compounds (drugs and pesticides) are studied. Categorical enantioresolution levels (RsC, 0 or 1) are assigned from experimental enantioresolution values obtained at different S-γ-CD concentrations. Novel topological parameters connected to the chiral carbon (C * -parameters) are introduced. Four C * -parameters and a topological parameter of the whole molecule (aromatic atom count) are the most important variables according to a discriminant partial least squares-variable selection process. It suggests the preponderance of the topology adjacent to the chiral carbon to anticipate the RsC levels. A software-free anticipation protocol for new molecules is proposed. Over the current set of molecules evaluated, 100% of correct anticipations (resolved and non-resolved compounds) are obtained, while anticipation of some compounds remains undetermined. A criterion is introduced to alert on compounds which should not be anticipated. Copyright © 2016 Elsevier B.V. All rights reserved.

Baxa MicroMacrocompounder for parenteral nutrition solutions in a pediatric hospital.

PubMed

Combeau, D; Rey, J B; Fontan, J E; Nouaille-Degorce, B; Brion, F

1999-01-01

The constant increase of parenteral nutrition (PN) manufacturing in our pediatric hospital led us to look for an automatic filling system. The aim of this study was to evaluate the MicroMacrocompounder (MM23) for compounding pediatric PN solutions. MM23 volumetric accuracy was tested with its different inlets (S, D, V) for volumes of sterile water for injection from 0.2 to 2900 mL. The influence of the solution viscosity and the source solution bottle replacements during the filling operation was also investigated. Manufacturing pediatric PN solutions was eventually assessed. Time to set up the system was 30 minutes. Maximum filling speeds with sterile water for injection were 860, 330, 154 mL/min for Vx, V and D inlets, respectively. Inlet S was not tested for MM23 filling speed. Minimal flush volume of 40 mL of sterile water for injection is necessary to clear the tube of residual ions. Average MM23 volumetric accuracy was < 5% for volumes > or = 0.5 mL for S and D inlets, and for volumes > or = 20 mL for V inlet. The volumetric accuracy was equal to 6.25% for 0.2 mL. In all experiments, volumetric accuracy was < 5%. The accuracy of electrolyte measurements performed on bag samples was less than 5% for 150 (74%) samples, between 5 and 10% for 27 (13%) samples and greater than 10% for 27 (13%) samples. Microbiological analysis showed no positive culture. The average manufacturing times were 56.8 +/- 4.5, 188.2 +/- 7.7 and 447.2 +/- 13.8 seconds for 130, 660 and 1800 mL bags, respectively. The MM23 compounder is suitable for compounding pediatric admixtures with source solutions volumes > or = 0.5 mL. This system has been used daily for five months in our department.

Observation of orbital order in the half-filled 4 f Gd compound

DOE PAGES

Jang, H.; Kang, B. Y.; Cho, B. K.; ...

2016-11-18

Half-filled electron systems, even with the maximized spin angular moment, have been given little attention because of their zero-orbital angular moment according to Hund’s rule. Nevertheless, there are several measurements that show evidence of a nonzero orbital moment as well as spin-orbit coupling. Here we report for the first time the orbital order in a half-filled 4f-electron system GdB 4, using the resonant soft x-ray scattering at Gd M 4,5-edges. Furthermore, we discovered that the development of this orbital order is strongly coupled with the antiferromagnetic spin order. Lastly, these results clearly demonstrate that even in half-filled electron systems themore » orbital angular moment can be an important parameter to describe material properties, and may provide significant opportunities for tailoring new correlated electron systems.« less

Observation of orbital order in the half-filled 4 f Gd compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jang, H.; Kang, B. Y.; Cho, B. K.

Half-filled electron systems, even with the maximized spin angular moment, have been given little attention because of their zero-orbital angular moment according to Hund’s rule. Nevertheless, there are several measurements that show evidence of a nonzero orbital moment as well as spin-orbit coupling. Here we report for the first time the orbital order in a half-filled 4f-electron system GdB 4, using the resonant soft x-ray scattering at Gd M 4,5-edges. Furthermore, we discovered that the development of this orbital order is strongly coupled with the antiferromagnetic spin order. Lastly, these results clearly demonstrate that even in half-filled electron systems themore » orbital angular moment can be an important parameter to describe material properties, and may provide significant opportunities for tailoring new correlated electron systems.« less

Rare-earth metal halogenide encapsulation-induced modifications in Raman spectra of single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Kharlamova, M. V.

2015-01-01

In the present work, a detailed Raman spectroscopy investigation on the single-walled carbon nanotubes (SWCNTs) filled with praseodymium chloride, terbium chloride and thulium chloride was performed. The salts were incorporated inside the SWCNTs by a capillary filling method using melts, and the high-resolution transmission electron microscopy data proved the high filling degree of the nanotube channels. A thorough analysis of the radial breathing mode and G-band of the Raman spectra of the pristine and filled SWCNTs showed that the encapsulated salts cause acceptor doping of the host nanotubes, and the doping efficiency depends on the compound. The incorporated thulium chloride has the strongest doping effect on the SWCNTs, whereas praseodymium chloride has the weakest effect. It was found that the encapsulated salts modify more significantly the electronic structure of metallic nanotubes than semiconducting SWCNTs.

Structural parameter effect of porous material on sound absorption performance of double-resonance material

NASA Astrophysics Data System (ADS)

Fan, C.; Tian, Y.; Wang, Z. Q.; Nie, J. K.; Wang, G. K.; Liu, X. S.

2017-06-01

In view of the noise feature and service environment of urban power substations, this paper explores the idea of compound impedance, fills some porous sound-absorption material in the first resonance cavity of the double-resonance sound-absorption material, and designs a new-type of composite acoustic board. We conduct some acoustic characterizations according to the standard test of impedance tube, and research on the influence of assembly order, the thickness and area density of the filling material, and back cavity on material sound-absorption performance. The results show that the new-type of acoustic board consisting of aluminum fibrous material as inner structure, micro-porous board as outer structure, and polyester-filled space between them, has good sound-absorption performance for low frequency and full frequency noise. When the thickness, area density of filling material and thickness of back cavity increase, the sound absorption coefficient curve peak will move toward low frequency.

Synthesis and characterization of two novel chiral-type formate frameworks templated by protonated diethylamine and ammonium cations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mączka, Mirosław, E-mail: m.maczka@int.pan.wroc.pl; Gągor, Anna; Hanuza, Jerzy

2017-01-15

Two novel formate frameworks templated by ammonium and diethylammonium (DEtA{sup +}) cations have been synthesized. Chemical analysis as well as optical, Raman and IR studies showed partial substitution of nickel ions by Cr(III) or Fe(III). X-ray diffraction revealed that these compounds crystallize in the chiral-type structure of P6{sub 3}22 symmetry. The oxygen atoms from formate ligands form octahedral coordination around the metal centers and the octahedra are bridged by the formate groups in the anti-anti mode configuration forming the hexagonal structure with large channels expanding along the c direction. The channels are filled with disordered DEtA{sup +} and NH{sub 4}{supmore » +} ions and they show unusual compression with the c/a ratio of only 0.862 and 0.852 for the iron- and chromium-containing compound, respectively. Magnetic studies revealed that the both compounds order magnetically at low temperatures but the ordering temperature is significantly higher for the iron compound (37 K) compared to the chromium analogue (26 K). - Graphical abstract: Temperature dependence of magnetization M of DEtAFeNi showing magnetic order at 37 K. - Highlights: • Two novel chiral formates of P6{sub 3}22 symmetry were synthesized. • The structures contain strongly compressed hexagonal channels filled with disordered cations. • The obtained compounds exhibit magnetic order at low temperatures. • Raman, IR and absorption spectra prove incorporation of Cr(III) and Fe(III) in the frameworks.« less

Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr; Bin-Omran, S.; Department of Physics, Faculty of Science & Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942

Highlights: • Electronic and optical properties of the LiCdX compounds have been predicted. • Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. • We predict a direct band gap in all of the considered LiCdX compounds. • Origin of the peaks in the optical spectra is determined. - Abstract: The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds have been explored from first-principles. The calculated structural parameters are consistent with the available experimental results. Since DFT with the common LDA and GGA underestimates the band gap, we use a new developed functional able tomore » accurately describe the electronic structure of semiconductors, namely the Tran–Blaha-modified Becke–Johnson potential. The four investigated compounds demonstrate semiconducting behavior with direct band gap ranging from about 0.32 to 1.65 eV. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band. The evolution of the value and nature of the energy band gap under pressure effect is also investigated. The frequency-dependent complex dielectric function and some macroscopic optical constants are estimated. The microscopic origins of the structures in the optical spectra are determined in terms of the calculated energy band structures.« less

REDUCING STYRENE EMISSIONS FROM SPRAYED FILLED RESINS

EPA Science Inventory

Styrene emissions are coming under increasing study as the U.S. Environmental Protection Agency (EPA) develops maximum achievable control technology standards. During the manufacture of fiber-reinforced plastics/composites products, styrene, a volatile organic compound and a haz...

Exploring monovalent copper compounds with oxygen and hydrogen

PubMed Central

Korzhavyi, Pavel A.; Soroka, Inna L.; Isaev, Eyvaz I.; Lilja, Christina; Johansson, Börje

2012-01-01

New important applications of copper metal, e.g., in the areas of hydrogen production, fuel cell operation, and spent nuclear fuel disposal, require accurate knowledge of the physical and chemical properties of stable and metastable copper compounds. Among the copper(I) compounds with oxygen and hydrogen, cuprous oxide Cu2O is the only one stable and the best studied. Other such compounds are less known (CuH) or totally unknown (CuOH) due to their instability relative to the oxide. Here we combine quantum-mechanical calculations with experimental studies to search for possible compounds of monovalent copper. Cuprous hydride (CuH) and cuprous hydroxide (CuOH) are proved to exist in solid form. We establish the chemical and physical properties of these compounds, thereby filling the existing gaps in our understanding of hydrogen- and oxygen-related phenomena in Cu metal. PMID:22219370

Fused thiophene-based conjugated polymers and their use in optoelectronic devices

DOEpatents

Facchetti, Antonio; Marks, Tobin J; Takai, Atsuro; Seger, Mark; Chen, Zhihua

2015-11-03

The present teachings relate to certain polymeric compounds and their use as organic semiconductors in organic and hybrid optical, optoelectronic, and/or electronic devices such as photovoltaic cells, light emitting diodes, light emitting transistors, and field effect transistors. The disclosed compounds can provide improved device performance, for example, as measured by power conversion efficiency, fill factor, open circuit voltage, field-effect mobility, on/off current ratios, and/or air stability when used in photovoltaic cells or transistors. The disclosed compounds can have good solubility in common solvents enabling device fabrication via solution processes.

Chemorheology of highly filled thermosets: Effects of fillers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halley, P.J.

1996-12-31

Highly filled thermosets are utilised in the manufacture of many high value added products in the aerospace, communication, computer and automobile industries. A fundamental understanding of the processing of these materials has, however, been hindered by the inherent complexities of the flow and cure properties of these composite thermoset materials. A chemorheological (gel point and chemoviscosity) testing procedure is described here that uses dynamic multiwave tests on a modified Rheometrics RDSII system, using a filled epoxy moulding compound (EMC). Data from this testing procedure has been combined with physical property and kinetic data to produce realistic simulation results using flowmore » simulation software (TSET; MOLDFLOW Pty Ltd). This chemorheological testing procedure has now been successfully implemented commercially by MOLDFLOW Pty Ltd.« less

Comparison of influence of incorporated 3d-, 4d- and 4f-metal chlorides on electronic properties of single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Kharlamova, M. V.

2013-06-01

In the present work, the channels of single-walled carbon nanotubes were filled with melts of ZnCl2, CdCl2, and TbCl3 by a capillary method with subsequent slow cooling. The detailed study of electronic structure of filled nanotubes was performed using Raman, optical absorption, and X-ray photoelectron spectroscopy. The obtained data are in mutual agreement and it proves that the filling of carbon nanotube channels with all these salts leads to the charge transfer from nanotube walls to the incorporated compounds, thus acceptor doping of nanotubes takes place. It was found out that encapsulated terbium chloride has the largest influence on the electronic properties of carbon nanotubes.

[Effects of PASP-KT-NAA on the grain-filling of maize in different accumulated temperature zones of Hilongjiang Province, Norheast China].

PubMed

Xu, Tian-Jun; Dong, Zhi-Qiang; Gao, Jiao; Chen, Chuan-Xiao; Jiao, Liu; Xie, Zhen-Xing

2013-02-01

Taking the two maize varieties Zhengdan 958 and Fengdan 3 grown on the three accumulated temperature zones (I, II and III) in Heilongjiang Provice as test materials, a field investigation was made in 2010 and 2011 to study the effects of PASP-KT-NAA (PKN), a compound of exogenous plant growth regulators, on the grain filling and yield of the varieties under different environmental temperatures. From zone I to III, the air temperature at the grain filling stage had a decreasing trend, with the average minimum temperature being 12.16, 11.40, and 9.56, respectively. The effective accumulated temperature at the mid-ate amt sae stage of grain filling was too low to be sufficient for grain filling, which severely affected the grain filling process. Applying N, P and K promoted the dry matter accumulation of maize grain and the grain filling rate in the three zones, delayed the peak time (Tmax) of the grain filling rate of Fengdan 3 but advanced that of Zhengdan 958, promoted the growth capacity at peak time of grain filling rate and the maximum grain filling rate of the two varieties, and shortened their active grain filling period. Applying N, P, and K increased the grain yield of the two varieties in the three zones obviously, and, as compared with those in zones I and II , the grain yields of Zhengdan 958 and Fengdan 3 in zone III were increased by 8.2% and 5.1% , and 3.4% and 0.8% , respectively. Therefore, applying N, P and K could help maize utilizing the limited accumulation temperature, improve the grain filling rate, decrease the grain water content, and ultimately, increase the maize yield.

Topological materials discovery using electron filling constraints

NASA Astrophysics Data System (ADS)

Chen, Ru; Po, Hoi Chun; Neaton, Jeffrey B.; Vishwanath, Ashvin

2018-01-01

Nodal semimetals are classes of topological materials that have nodal-point or nodal-line Fermi surfaces, which give them novel transport and topological properties. Despite being highly sought after, there are currently very few experimental realizations, and identifying new materials candidates has mainly relied on exhaustive database searches. Here we show how recent studies on the interplay between electron filling and nonsymmorphic space-group symmetries can guide the search for filling-enforced nodal semimetals. We recast the previously derived constraints on the allowed band-insulator fillings in any space group into a new form, which enables effective screening of materials candidates based solely on their space group, electron count in the formula unit, and multiplicity of the formula unit. This criterion greatly reduces the computation load for discovering topological materials in a database of previously synthesized compounds. As a demonstration, we focus on a few selected nonsymmorphic space groups which are predicted to host filling-enforced Dirac semimetals. Of the more than 30,000 entires listed, our filling criterion alone eliminates 96% of the entries before they are passed on for further analysis. We discover a handful of candidates from this guided search; among them, the monoclinic crystal Ca2Pt2Ga is particularly promising.

Effect of Current Density and Plating Time on Cu Electroplating in TSV and Low Alpha Solder Bumping

NASA Astrophysics Data System (ADS)

Jung, Do-Hyun; Sharma, Ashutosh; Kim, Keong-Heum; Choo, Yong-Chul; Jung, Jae-Pil

2015-03-01

In this study, copper filling in through-silicon via (TSV) by pulse periodic reverse electroplating and low alpha solder bumping on Cu-filled TSVs was investigated. The via diameter and depth of TSV were 60 and 120 µm, respectively. The experimental results indicated that the thickness of electrodeposited copper layer increased with increasing cathodic current density and plating time. The electroplated Cu in TSV showed a typical bottom-up filling. A defectless, complete, and fast 100% Cu-filled TSV was achieved at cathodic and anodic current densities of -8 and 16 mA/cm2 for a plating time of 4 h, respectively. A sound low alpha solder ball, Sn-1.0 wt.% Ag-0.5 wt.% Cu (SAC 105) with a diameter of 83 µm and height of 66 µm was reflow processed at 245 °C on Cu-filled TSV. The Cu/solder joint interface was subjected to high temperature aging at 85 °C for 150 h, which showed an excellent bonding characteristic with minimum Cu-Sn intermetallic compounds growth.

MONITORING THE AIR FOR TOXIC AND GENOTOXIC COMPOUNDS

EPA Science Inventory

A time-integrated sampling system interfaced with a toxicity-based assay is reported for monitoring volatile toxic industrial chemicals (TICs). Semipermeable membrane devices (SPMDs) using dimethyl sulfoxide (DMSO) as the fill solvent accumulated each of 17 TICs from the vapor p...

Thermal Expansion Studies of Selected High Temperature Thermoelectric Materials

NASA Technical Reports Server (NTRS)

Ravi, Vilupanur; Firdosy, Samad; Caillat, Thierry; Brandon, Erik; Van Der Walde, Keith; Maricic, Lina; Sayir, Ali

2008-01-01

Radioisotope thermoelectric generators (RTGs) generate electrical power by converting the heat released from the nuclear decay of radioactive isotopes (typically plutonium-238) into electricity using a thermoelectric converter. RTGs have been successfully used to power a number of space missions and have demonstrated their reliability over an extended period of time (tens of years) and are compact, rugged, radiation resistant, scalable, and produce no noise, vibration or torque during operation. System conversion efficiency for state-of-practice RTGs is about 6% and specific power less than or equal to 5.1 W/kg. Higher specific power would result in more on-board power for the same RTG mass, or less RTG mass for the same on-board power. The Jet Propulsion Laboratory has been leading, under the advanced thermoelectric converter (ATEC) project, the development of new high-temperature thermoelectric materials and components for integration into advanced, more efficient RTGs. Thermoelectric materials investigated to date include skutterudites, the Yb14MnSb11 compound, and SiGe alloys. The development of long-lived thermoelectric couples based on some of these materials has been initiated and is assisted by a thermo-mechanical stress analysis to ensure that all stresses under both fabrication and operation conditions will be within yield limits for those materials. Several physical parameters are needed as input to this analysis. Among those parameters, the coefficient of thermal expansion (CTE) is critically important. Thermal expansion coefficient measurements of several thermoelectric materials under consideration for ATEC are described in this paper. The stress response at the interfaces in material stacks subjected to changes in temperature is discussed, drawing on work from the literature and project-specific tools developed here. The degree of CTE mismatch and the associated effect on the formation of stress is highlighted.

Thermal Barrier/Seal for Extreme Temperature Applications

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.; Dunlap, Patrick H., Jr.; Phelps, Jack; Bauer, Paul; Bond, Bruce; McCool, Alex (Technical Monitor)

2002-01-01

Large solid rocket motors, as found on the Space Shuttle, are fabricated in segments for manufacturing considerations, bolted together, and sealed using conventional Viton O-ring seals. Similarly the nine large solid rocket motor nozzles are assembled from several different segments, bolted together, and sealed at six joint locations using conventional O-ring seals. The 5500 F combustion gases are generally kept a safe distance away from the seals by thick layers of phenolic or rubber insulation. Joint-fill compounds, including RTV (room temperature vulcanized compound) and polysulfide filler, are used to fill the joints in the insulation to prevent a direct flow-path to the O-rings. Normally these two stages of protection are enough to prevent a direct flow-path of the 900-psi hot gases from reaching the temperature-sensitive O-ring seals. However, in the current design 1 out of 15 Space Shuttle solid rocket motors experience hot gas effects on the Joint 6 wiper (sacrificial) O-rings. Also worrisome is the fact that joints have experienced heat effects on materials between the RTV and the O-rings, and in two cases O-rings have experienced heat effects. These conditions lead to extensive reviews of the post-flight conditions as part of the effort to monitor flight safety. We have developed a braided carbon fiber thermal barrier to replace the joint fill compounds in the Space Shuttle solid rocket motor nozzles to reduce the incoming 5500 F combustion gas temperature and permit only cool (approximately 100 F) gas to reach the temperature-sensitive O-ring seals. Implementation of this thermal barrier provides more robust, consistent operation with shorter turn around times between Shuttle launches.

Auditing Safety of Compounding and Reconstituting of Intravenous Medicines on Hospital Wards in Finland.

PubMed

Suvikas-Peltonen, Eeva; Palmgren, Joni; Häggman, Verner; Celikkayalar, Ercan; Manninen, Raija; Airaksinen, Marja

2017-01-01

On the hospital wards in Finland, nurses generally reconstitute intravenous medicines, such as antibiotics, analgesics, and antiemetics prescribed by doctors. Medicine reconstitution is prone to many errors. Therefore, it is important to identify incorrect practices in the reconstitution of medicine to improve patient safety in hospitals. The aim of this study was to audit the compounding and reconstituting of intravenous medicines on hospital wards in a secondary-care hospital in Finland by using an assessment tool and microbiological testing for identifying issues posing patient safety risks. A hospital pharmacist conducted an external audit by using a validated 65-item assessment tool for safe-medicine compounding practices on 20 wards of the selected hospital. Also, three different microbiological samples were collected to assure the aseptics. Practices were evaluated using a four-point rating scale of "never performed," "rarely performed," "often performed," and "always performed," and were based on observation and interviews with nurses or ward pharmacists. In addition, glove-, settle plate-, and media fill-tests were collected. Associations between microbial sample results and audit-tool results were discussed. Altogether, only six out of the 65 items were fully implemented in all wards; these were related to logistic practices and quality assurance. More than half of the wards used incorrect practices ("rarely performed" or "never performed") for five items. Most of these obviated practices related to aseptic practices. All media-fill tests were clean but the number of colony forming units in glove samples and settle- plate samples varied from 0 to >100. More contamination was found in wards where environmental conditions were inadequate or the use of gloves was incorrect. Compounding practices were [mostly] quite well adapted, but the aseptic practices needed improvement. Attention should have been directed particularly to good aseptic techniques and compounding environment on the wards. These results can be used for updating the guidelines and for training nurses involved in compounding. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

Performance Test Results of a Skutterudite-Based Unicouple with a Metallic Coating

NASA Astrophysics Data System (ADS)

Saber, Hamed H.; El-Genk, Mohamed S.; Caillat, Thierry

2005-02-01

A performance test of a Skutterudite-based unicouple (MAY-04) with a metallic coating to suppress the sublimation of antimony from the legs near the hot junction is performed in vacuum (˜ 9 ×10-7 torr) for ˜ 2,000 hours at hot and cold junction temperatures of 892.1 ± 11.9 K and 316.1 ± 5.5 K, respectively. The p-leg is made of CeFe3.5Co0.5Sb12 and the n-leg is made of CoSb3. Presented are the measured voltage-current characteristics, electrical power, open-circuit voltage, and the Seebeck coefficients of the legs as functions of cumulative test time. Also presented is the estimate of the conversion efficiency, ˜ 96 hrs after the start of test. To demonstrate the effectiveness of the metallic coating, the measurements for MAY-04 are compared with those of two uncoated unicouples of the same leg materials (MAR-03 and JUN-03), which had been tested earlier. The cross-sectional areas of the legs in MAY-04 are larger than those in MAR-03 and JUN-03, tested in argon cover gas at ˜ 0.051-0.068 MPa for 450 and 1200 hours, respectively. The open circuit voltage, Voc (204 mV) of MAY-04 at Beginning-Of-Test (BOT) is almost the same as that of MAR-03, but higher than that of JUN-03 (˜180 mV). Although the argon gas effectively decreased antimony loss from legs of MAR-03 and JUN-03, marked degradations in performance occurred with time in these tests. Conversely, the metallic coating in MAY-04 effectively reduced the performance degradation with cumulative test time. The estimated peak efficiency of MAY-04, shortly after BOT (10.65%) is only ˜ 0.37 percentage point lower than the theoretical value, assuming zero side heat losses and zero contact resistance per leg. The peak power of MAY-04 decreased by only ˜12%, from its BOT value of ˜1.6 We to ˜1.4 We after ˜2,000 of cumulative testing.

Complex vibrations in arsenide skutterudites and oxyskutterudites

NASA Astrophysics Data System (ADS)

Bridges, F.; Car, B.; Sutton, L.; Hoffman-Stapleton, M.; Keiber, T.; Baumbach, R. E.; Maple, M. B.; Henkie, Z.; Wawryk, R.

2015-01-01

The local structure of two skutterudite families—Ce M4As12 (M =Fe , Ru, Os) and L n Cu3Ru4O12 (L n =La , Pr, and Nd)—have been studied using the extended x-ray absorption fine structure (EXAFS) technique with a focus on the lattice vibrations about the rare-earth "rattler atoms" and the extent to which these vibrations can be considered local modes, with the rattler vibrating inside a nearly rigid cage. X-ray absorption data at all the metal edges were collected over a temperature range of 4 to 300 K and analyzed using standard procedures. The pair distances from EXAFS results agree quite well with the average structure obtained from diffraction. The cage structure is formed by the M and As atoms in Ce M4As12 and by Cu, O, and Ru atoms in L n Cu3Ru4O12 . Although some of the bonds within the cage are quite stiff (correlated Debye temperatures, θcD, are ˜500 K for Ce M4As12 and above 800 K for L n Cu3Ru4O12 ), we show that the structure is not completely rigid. For the rattler atom the nearest-neighbor pairs have a relatively low Einstein temperature, θE:˜100 - 120 K for Ce-As and ˜130 K for L n -O . Surprisingly, the behaviors of the second-neighbor pairs are quite different: for Ce M4As12 the second-neighbor pairs (Ce -M ) have a weaker bond while for L n Cu3Ru4O12 the L n -Ru second-neighbor pair has a stiffer effective spring constant than the first-neighbor pair. In addition, we show that the As4 or CuO4 rings are relatively rigid units and that their vibrations are anisotropic within these cubic structures, with stiff restoring forces perpendicular to the rings and much weaker restoring forces in directions parallel to the rings. Consequently vibrations of the rings may also act as "rattlers" and help suppress thermal conductivity. In general neither the rigid-cage approximation nor the simple reduced-mass approximation are sufficient for describing rattler behavior.

SSME Main Combustion Chamber (MCC) hot oil dewaxing

NASA Technical Reports Server (NTRS)

Akpati, Anthony U.

1995-01-01

In an attempt to comply with the changing environmental regulations, a process was developed for the replacement of perchloroethylene in the dewaxing of the Space Shuttle Main Engine (SSME) Main Combustion Chamber (MCC) and other associated hardware filled with the Rigidax (R) casting compound. Rigidax (R) is a hard blue-dyed, calcium carbonate filled thermoplastic casting compound (melting point 77 C) that is melted and poured into hardware cavities to prevent contamination during material removal processes, i.e. machining, grinding, drilling, and deburring. Additionally, it serves as a maskant for designated areas during electroforming processes. Laboratory testing was conducted to evaluate seven alternate fluids for the replacement of perchloroethylene in the dewaxing process. Based upon successful laboratory results, a mineral oil was selected for testing on actual hardware. The final process developed involves simultaneous immersion and flushing of the MCC channels using a distinct eight stage process. A nonvolatile hydrocarbon analysis of a solvent flush sample is performed to determine the hardware cleanliness for comparison to the previous perchloroethylene dewaxing process.

Development of a Hybrid Piezo Natural Rubber Piezoelectricity and Piezoresistivity Sensor with Magnetic Clusters Made by Electric and Magnetic Field Assistance and Filling with Magnetic Compound Fluid

PubMed Central

Shimada, Kunio; Saga, Norihiko

2017-01-01

Piezoelements used in robotics require large elasticity and extensibility to be installed in an artificial robot skin. However, the piezoelements used until recently are vulnerable to large forces because of the thin solid materials employed. To resolve this issue, we utilized a natural rubber and applied our proposed new method of aiding with magnetic and electric fields as well as filling with magnetic compound fluid (MCF) and doping. We have verified the piezoproperties of the resulting MCF rubber. The effect of the created magnetic clusters is featured in a new two types of multilayered structures of the piezoelement. By measuring the piezoelectricity response to pressure, the synergetic effects of the magnetic clusters, the doping and the electric polymerization on the piezoelectric effect were clarified. In addition, by examining the relation between the piezoelectricity and the piezoresistivity created in the MCF piezo element, we propose a hybrid piezoelement. PMID:28208625

SSME Main Combustion Chamber (MCC) 'Hot Oil' Dewaxing

NASA Technical Reports Server (NTRS)

Akpati, Anthony U.

1994-01-01

In an attempt to comply with the changing environmental regulations, a process was developed for the replacement of perchloroethylene in the dewaxing of the Space Shuttle Main Engine (SSME) Main Combustion Chamber (MCC) and other associated hardware filled with the Rigidax(registered mark) casting compound. Rigidax(registered mark) is a hard blue-dyed, calcium carbonate filled thermoplastic casting compound (melting point 77 C) that is melted and poured into hardware cavities to prevent contamination during material removal processes, i.e. machining, grinding, drilling, and deburring. Additionally, it serves as a maskant for designated areas during electroforming processes. Laboratory testing was conducted to evaluate seven alternate fluids for the replacement of perchloroethylene in the dewaxing process. Based upon successful laboratory results, a mineral oil was selected for testing on actual hardware. The final process developed involves simultaneous immersion and flushing of the MCC channels using a distinct eight stage process. A nonvolatile hydrocarbon analysis of a solvent flush sample is performed to determine the hardware cleanliness for comparison to the previous perchloroethylene dewaxing process.

Evaluation of carrier agents for hyperpolarized xenon MRI

NASA Technical Reports Server (NTRS)

Venkatesh, A. K.; Zhao, L.; Balamore, D.; Jolesz, F. A.; Albert, M. S.

2000-01-01

Several biocompatible carrier agents, in which xenon is highly soluble and has a long T(1), were tested, and injected in living rats. These included saline, Intralipid suspension, perfluorocarbon emulsion and (129)Xe gas-filled liposomes. The T(1) of (129)Xe in these compounds ranged from 47 to 116 s. Vascular injection of these carrier agents was tolerated well, encouraging their use for further experiments in live animals. In vivo spectra, obtained from gas-filled liposomes and perfluorocarbon solutions, suggest that these carrier agents have potential for use in angiography and perfusion imaging. Copyright 2000 John Wiley & Sons, Ltd.

Effects of natural and human factors on groundwater quality of basin-fill aquifers in the southwestern United States-conceptual models for selected contaminants

USGS Publications Warehouse

Bexfield, Laura M.; Thiros, Susan A.; Anning, David W.; Huntington, Jena M.; McKinney, Tim S.

2011-01-01

As part of the U.S. Geological Survey National Water-Quality Assessment (NAWQA) Program, the Southwest Principal Aquifers (SWPA) study is building a better understanding of the factors that affect water quality in basin-fill aquifers in the Southwestern United States. The SWPA study area includes four principal aquifers of the United States: the Basin and Range basin-fill aquifers in California, Nevada, Utah, and Arizona; the Rio Grande aquifer system in New Mexico and Colorado; and the California Coastal Basin and Central Valley aquifer systems in California. Similarities in the hydrogeology, land- and water-use practices, and water-quality issues for alluvial basins within the study area allow for regional analysis through synthesis of the baseline knowledge of groundwater-quality conditions in basins previously studied by the NAWQA Program. Resulting improvements in the understanding of the sources, movement, and fate of contaminants are assisting in the development of tools used to assess aquifer susceptibility and vulnerability.This report synthesizes previously published information about the groundwater systems and water quality of 15 information-rich basin-fill aquifers (SWPA case-study basins) into conceptual models of the primary natural and human factors commonly affecting groundwater quality with respect to selected contaminants, thereby helping to build a regional understanding of the susceptibility and vulnerability of basin-fill aquifers to those contaminants. Four relatively common contaminants (dissolved solids, nitrate, arsenic, and uranium) and two contaminant classes (volatile organic compounds (VOCs) and pesticide compounds) were investigated for sources and controls affecting their occurrence and distribution above specified levels of concern in groundwater of the case-study basins. Conceptual models of factors that are important to aquifer vulnerability with respect to those contaminants and contaminant classes were subsequently formed. The conceptual models are intended in part to provide a foundation for subsequent development of regional-scale statistical models that relate specific constituent concentrations or occurrence in groundwater to natural and human factors.

Extending the applicability of the Goldschmidt tolerance factor to arbitrary ionic compounds

PubMed Central

Sato, Toyoto; Takagi, Shigeyuki; Deledda, Stefano; Hauback, Bjørn C.; Orimo, Shin-ichi

2016-01-01

Crystal structure determination is essential for characterizing materials and their properties, and can be facilitated by various tools and indicators. For instance, the Goldschmidt tolerance factor (T) for perovskite compounds is acknowledged for evaluating crystal structures in terms of the ionic packing. However, its applicability is limited to perovskite compounds. Here, we report on extending the applicability of T to ionic compounds with arbitrary ionic arrangements and compositions. By focussing on the occupancy of constituent spherical ions in the crystal structure, we define the ionic filling fraction (IFF), which is obtained from the volumes of crystal structure and constituent ions. Ionic compounds, including perovskites, are arranged linearly by the IFF, providing consistent results with T. The linearity guides towards finding suitable unit cell and composition, thus tackling the main obstacle for determining new crystal structures. We demonstrate the utility of the IFF by solving the structure of three hydrides with new crystal structures. PMID:27032978

Extending the applicability of the Goldschmidt tolerance factor to arbitrary ionic compounds.

PubMed

Sato, Toyoto; Takagi, Shigeyuki; Deledda, Stefano; Hauback, Bjørn C; Orimo, Shin-ichi

2016-04-01

Crystal structure determination is essential for characterizing materials and their properties, and can be facilitated by various tools and indicators. For instance, the Goldschmidt tolerance factor (T) for perovskite compounds is acknowledged for evaluating crystal structures in terms of the ionic packing. However, its applicability is limited to perovskite compounds. Here, we report on extending the applicability of T to ionic compounds with arbitrary ionic arrangements and compositions. By focussing on the occupancy of constituent spherical ions in the crystal structure, we define the ionic filling fraction (IFF), which is obtained from the volumes of crystal structure and constituent ions. Ionic compounds, including perovskites, are arranged linearly by the IFF, providing consistent results with T. The linearity guides towards finding suitable unit cell and composition, thus tackling the main obstacle for determining new crystal structures. We demonstrate the utility of the IFF by solving the structure of three hydrides with new crystal structures.

A Simple Geotracer Compositional Correlation Analysis Reveals Oil Charge and Migration Pathways

NASA Astrophysics Data System (ADS)

Yang, Yunlai; Arouri, Khaled

2016-03-01

A novel approach, based on geotracer compositional correlation analysis is reported, which reveals the oil charge sequence and migration pathways for five oil fields in Saudi Arabia. The geotracers utilised are carbazoles, a family of neutral pyrrolic nitrogen compounds known to occur naturally in crude oils. The approach is based on the concept that closely related fields, with respect to filling sequence, will show a higher carbazole compositional correlation, than those fields that are less related. That is, carbazole compositional correlation coefficients can quantify the charge and filling relationships among different fields. Consequently, oil migration pathways can be defined based on the established filling relationships. The compositional correlation coefficients of isomers of C1 and C2 carbazoles, and benzo[a]carbazole for all different combination pairs of the five fields were found to vary extremely widely (0.28 to 0.94). A wide range of compositional correlation coefficients allows adequate differentiation of separate filling relationships. Based on the established filling relationships, three distinct migration pathways were inferred, with each apparently being charged from a different part of a common source kitchen. The recognition of these charge and migration pathways will greatly aid the search for new accumulations.

A Simple Geotracer Compositional Correlation Analysis Reveals Oil Charge and Migration Pathways

PubMed Central

Yang, Yunlai; Arouri, Khaled

2016-01-01

A novel approach, based on geotracer compositional correlation analysis is reported, which reveals the oil charge sequence and migration pathways for five oil fields in Saudi Arabia. The geotracers utilised are carbazoles, a family of neutral pyrrolic nitrogen compounds known to occur naturally in crude oils. The approach is based on the concept that closely related fields, with respect to filling sequence, will show a higher carbazole compositional correlation, than those fields that are less related. That is, carbazole compositional correlation coefficients can quantify the charge and filling relationships among different fields. Consequently, oil migration pathways can be defined based on the established filling relationships. The compositional correlation coefficients of isomers of C1 and C2 carbazoles, and benzo[a]carbazole for all different combination pairs of the five fields were found to vary extremely widely (0.28 to 0.94). A wide range of compositional correlation coefficients allows adequate differentiation of separate filling relationships. Based on the established filling relationships, three distinct migration pathways were inferred, with each apparently being charged from a different part of a common source kitchen. The recognition of these charge and migration pathways will greatly aid the search for new accumulations. PMID:26965479

A Simple Geotracer Compositional Correlation Analysis Reveals Oil Charge and Migration Pathways.

PubMed

Yang, Yunlai; Arouri, Khaled

2016-03-11

A novel approach, based on geotracer compositional correlation analysis is reported, which reveals the oil charge sequence and migration pathways for five oil fields in Saudi Arabia. The geotracers utilised are carbazoles, a family of neutral pyrrolic nitrogen compounds known to occur naturally in crude oils. The approach is based on the concept that closely related fields, with respect to filling sequence, will show a higher carbazole compositional correlation, than those fields that are less related. That is, carbazole compositional correlation coefficients can quantify the charge and filling relationships among different fields. Consequently, oil migration pathways can be defined based on the established filling relationships. The compositional correlation coefficients of isomers of C1 and C2 carbazoles, and benzo[a]carbazole for all different combination pairs of the five fields were found to vary extremely widely (0.28 to 0.94). A wide range of compositional correlation coefficients allows adequate differentiation of separate filling relationships. Based on the established filling relationships, three distinct migration pathways were inferred, with each apparently being charged from a different part of a common source kitchen. The recognition of these charge and migration pathways will greatly aid the search for new accumulations.

Bootcamp Basics

ERIC Educational Resources Information Center

Jackson, Nancy Mann

2013-01-01

In the growing shipbuilding industry along the Gulf Coast, not only is it difficult to find skilled workers to fill open positions, but the problem is also compounded because various shipyards have different definitions of what a welder or shipfitter does. To combat the issue, the Alabama Technology Network (ATN)--the state's Manufacturing…

Drug discovery with an RBM20 dependent titin splice reporter identifies cardenolides as lead structures to improve cardiac filling.

PubMed

Liss, Martin; Radke, Michael H; Eckhard, Jamina; Neuenschwander, Martin; Dauksaite, Vita; von Kries, Jens-Peter; Gotthardt, Michael

2018-01-01

Diastolic dysfunction is increasingly prevalent in our ageing society and an important contributor to heart failure. The giant protein titin could serve as a therapeutic target, as its elastic properties are a main determinant of cardiac filling in diastole. This study aimed to develop a high throughput pharmacological screen to identify small molecules that affect titin isoform expression through differential inclusion of exons encoding the elastic PEVK domains. We used a dual luciferase splice reporter assay that builds on the titin splice factor RBM20 to screen ~34,000 small molecules and identified several compounds that inhibit the exclusion of PEVK exons. These compounds belong to the class of cardenolides and affect RBM20 dependent titin exon exclusion but did not affect RBFOX1 mediated splicing of FMNL3. We provide evidence that cardenolides do not bind to the RNA interacting domain of RBM20, but reduce RBM20 protein levels and alter transcription of select splicing factors that interact with RBM20. Cardenolides affect titin isoform expression. Understanding their mode of action and harnessing the splice effects through chemical modifications that suppress the effects on ion homeostasis and more selectively affect cardiac splicing has the potential to improve cardiac filling and thus help patients with diastolic heart failure, for which currently no targeted therapy exists.

Potential Signatures of Semi-volatile Compounds Associated With Nuclear Processing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Probasco, Kathleen M.; Birnbaum, Jerome C.; Maughan, A. D.

2002-06-01

Semi-volatile chemicals associated with nuclear processes (e.g., the reprocessing of uranium to produce plutonium for nuclear weapons, or the separation of actinides from processing waste streams), can provide sticky residues or signatures that will attach to piping, ducting, soil, water, or other surface media. Volatile compounds, that are more suitable for electro-optical sensing, have been well studied. However, the semi-volatile compounds have not been well documented or studied. A majority of these semi-volatile chemicals are more robust than typical gaseous or liquid chemicals and can have lifetimes of several weeks, months, or years in the environment. However, large data gapsmore » exist concerning these potential signature compounds and more research is needed to fill these data gaps so that important signature information is not overlooked or discarded. This report investigates key semi-volatile compounds associated with nuclear separations, identifies available chemical and physical properties, and discusses the degradation products that would result from hydrolysis, radiolysis and oxidation reactions on these compounds.« less

Bulk Viscoelastic Contribution to the Wet Sliding Friction of Rubber Compounds

NASA Astrophysics Data System (ADS)

Pan, Xiao-Dong

2002-03-01

An efficient stopping of an automobile on a wet highway in a rainy day is of obvious importance to the safety of the driving public. Here tire tread made of filled rubber compounds plays an essential role in detremining the wet traction performance. Even though significant progress has been made in improving this tire performance character and much knowledge has been accumulated, there still lacks a coherent fundamental understanding on this dynamic process. Consequently there currently exist no accurate guidelines for designing rubber compounds for better wet traction, and for predicting the wet traction performance of a rubber compound. In this experimental study, a portable British Pendulum Skid Tester has been employed to examine in the laboratory how the rubber compound material properties affect its wet sliding friction on a concrete surface. A dramatic dispaly of the impacts from the compound bulk viscoelastic properties has been observed for the first time. This observation will be discussed in relation to previous results discussed in the literature.

Development of Thermal Barriers for Solid Rocket Motor Nozzle Joints

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.; Dunlap, Patrick H., Jr.

1999-01-01

The Space Shuttle solid rocket motor case assembly joints are sealed using conventional 0-ring seals. The 5500+F combustion gases are kept a safe distance away from the seals by thick layers of insulation. Special joint-fill compounds are used to fill the joints in the insulation to prevent a direct flowpath to the seals. On a number of occasions. NASA has observed in several of the rocket nozzle assembly joints hot gas penetration through defects in the joint- fill compound. The current nozzle-to-case joint design incorporates primary, secondary and wiper (inner-most) 0-rings and polysulfide joint-fill compound. In the current design, 1 out of 7 motors experience hot gas to the wiper 0-ring. Though the condition does not threaten motor safety, evidence of hot gas to the wiper 0-ring results in extensive reviews before resuming flight. NASA and solid rocket motor manufacturer Thiokol are working to improve the nozzle-to-case joint design by implementing a more reliable J-leg design and a thermal barrier, This paper presents burn-resistance, temperature drop, flow and resiliency test results for several types of NASA braided carbon-fiber thermal barriers. Burn tests were performed to determine the time to burn through each of the thermal barriers when exposed to the flame of an oxy-acetylene torch (5500 F), representative of the 5500 F solid rocket motor combustion temperatures. Thermal barriers braided out of carbon fibers endured the flame for over 6 minutes, three times longer than solid rocket motor burn time. Tests were performed on two thermal barrier braid architectures, denoted Carbon-3 and Carbon-6, to measure the temperature drop across and along the barrier in a compressed state when subjected to the flame of an oxyacetylene torch. Carbon-3 and Carbon-6 thermal barriers were excellent insulators causing temperature drops through their diameter of up to a 2800 and 2560 F. respectively. Gas temperature 1/4" downstream of the thermal barrier were within the downstream Viton 0-ring temperature limit of 600 F. Carbon-6 performed extremely well in subscale rocket "char" motor tests when subjected to hot gas at 3200 F for an 11 second rocket firing, simulating the maximum downstream joint cavity fill time. The thermal barrier reduced the incoming hot gas temperature by 2200 F in an intentionally oversized gap defect, spread the incoming jet flow, and blocked hot slag, thereby offering protection to the downstream 0-rings.

Method for detection of selected chemicals in an open environment

NASA Technical Reports Server (NTRS)

Duong, Tuan (Inventor); Ryan, Margaret (Inventor)

2009-01-01

The present invention relates to a space-invariant independent component analysis and electronic nose for detection of selective chemicals in an unknown environment, and more specifically, an approach to analysis of sensor responses to mixtures of unknown chemicals by an electronic nose in an open and changing environment. It is intended to fill the gap between an alarm, which has little or no ability to distinguish among chemical compounds causing a response, and an analytical instrument, which can distinguish all compounds present but with no real-time or continuous event monitoring ability.

Influence of processing history on the mechanical properties and electrical resistivity of polycarbonate - multi-walled carbon nanotubes nanocomposites

NASA Astrophysics Data System (ADS)

Choong, Gabriel Y. H.; De Focatiis, Davide S. A.

2015-05-01

In this work we investigate the effects of compounding temperature and secondary melt processing on the mechanical response and electrical behaviour of polycarbonate filled with 3 wt% carbon nanotubes. The nanocomposites were melt compounded in an industrial setting at a range of temperatures, and subsequently injection moulded or compression moulded. The surface hardness, uniaxial tensile properties and electrical resistivity were measured. Secondary melt processing is found to be the dominant process in determining the final mechanical properties and resistivity of these materials.

The electronic properties of SWNTs intercalated by electron acceptors

NASA Astrophysics Data System (ADS)

Chernysheva, M. V.; Kiseleva, E. A.; Verbitskii, N. I.; Eliseev, A. A.; Lukashin, A. V.; Tretyakov, Yu. D.; Savilov, S. V.; Kiselev, N. A.; Zhigalina, O. M.; Kumskov, A. S.; Krestinin, A. V.; Hutchison, J. L.

2008-05-01

Here we report synthesis of Chal@SWNT nanocomposites (where Chal=S, Se and Te) and the impact of the intercalated electron-acceptor compounds on the electronic properties of SWNTs. The chalcogens were introduced to the channels of single-walled carbon nanotubes by molten media technique via impregnation of pre-opened SWNTs with melted guest compounds in vacuum. HRTEM imaging confirms the filling of nanotube channels by continuous nanostructures of corresponding chalcogens. The strong influence of incorporated matter on the electronic properties of the SWNTs was detected by Raman spectroscopy.

Flow visualization of film cooling with spanwise injection from a small array of holes and compound-angle injection from a large array

NASA Technical Reports Server (NTRS)

Russell, L. M.

1978-01-01

Film injection from discrete holes in a smooth, flat plate was studied for two configurations: (1) spanwise injection through a four hole staggered array; and (2) compound angle injection through a 49 hole staggered array. The ratio of boundary layer thicknesses to hole diameter and the Reynolds number were typical of gas turbine film cooling applications. Streaklines showing the motion of the injected air were obtained by photographing small, neutrally buoyant, helium-filled soap bubbles that followed the flow field.

40 CFR 60.112b - Standard for volatile organic compounds (VOC).

Code of Federal Regulations, 2010 CFR

2010-07-01

... for Volatile Organic Liquid Storage Vessels (Including Petroleum Liquid Storage Vessels) for Which... specifications: (i) The internal floating roof shall rest or float on the liquid surface (but not necessarily in... be floating on the liquid surface at all times, except during initial fill and during those intervals...

40 CFR 60.112b - Standard for volatile organic compounds (VOC).

Code of Federal Regulations, 2012 CFR

2012-07-01

... for Volatile Organic Liquid Storage Vessels (Including Petroleum Liquid Storage Vessels) for Which... specifications: (i) The internal floating roof shall rest or float on the liquid surface (but not necessarily in... be floating on the liquid surface at all times, except during initial fill and during those intervals...

40 CFR 60.112b - Standard for volatile organic compounds (VOC).

Code of Federal Regulations, 2014 CFR

2014-07-01

... for Volatile Organic Liquid Storage Vessels (Including Petroleum Liquid Storage Vessels) for Which... specifications: (i) The internal floating roof shall rest or float on the liquid surface (but not necessarily in... be floating on the liquid surface at all times, except during initial fill and during those intervals...

40 CFR 60.112b - Standard for volatile organic compounds (VOC).

Code of Federal Regulations, 2013 CFR

2013-07-01

... for Volatile Organic Liquid Storage Vessels (Including Petroleum Liquid Storage Vessels) for Which... specifications: (i) The internal floating roof shall rest or float on the liquid surface (but not necessarily in... be floating on the liquid surface at all times, except during initial fill and during those intervals...

40 CFR 60.112b - Standard for volatile organic compounds (VOC).

Code of Federal Regulations, 2011 CFR

2011-07-01

... for Volatile Organic Liquid Storage Vessels (Including Petroleum Liquid Storage Vessels) for Which... specifications: (i) The internal floating roof shall rest or float on the liquid surface (but not necessarily in... be floating on the liquid surface at all times, except during initial fill and during those intervals...

INFLUENCE OF BISOLUTE COMPETITION ON THE DESORPTION KINETICS OF POLYCYCLIC AROMATIC HYDROCARBONS IN SOIL. (R825959)

EPA Science Inventory

The dual-mode (partition/hole-filling) model of soil organic matter (SOM) as
a heterogeneous polymerlike sorbent of hydrophobic compounds predicts that a
competing solute will accelerate diffusion of the primary solute by blocking the
holes, allowing the principal ...

STABILITY OF MFI ZEOLITE-FILLED PDMS MEMBRANES DURING PERVAPORATIVE ETHANOL RECOVERY FROM AQUEOUS MIXTURES CONTAINING ACETIC ACID

EPA Science Inventory

Pervaporation is a potential process for recovering bioethanol produced from biomass fermentation. Fermentation broths contain ethanol, water, and a variety of other compounds, often including carboxylic acids. The effects of acetic acid on long-term pervaporation of aqueous et...

Coal desulfurization. [using iron pentacarbonyl

NASA Technical Reports Server (NTRS)

Hsu, G. C. (Inventor)

1979-01-01

Organic sulfur is removed from coal by treatment with an organic solution of iron pentacarbonyl. Organic sulfur compounds can be removed by reaction of the iron pentacarbonyl with coal to generate CO and COS off-gases. The CO gas separated from COS can be passed over hot iron fillings to generate iron pentacarbonyl.

Photopolymerizable liquid encapsulants for microelectronic devices

NASA Astrophysics Data System (ADS)

Baikerikar, Kiran K.

2000-10-01

Plastic encapsulated microelectronic devices consist of a silicon chip that is physically attached to a leadframe, electrically interconnected to input-output leads, and molded in a plastic that is in direct contact with the chip, leadframe, and interconnects. The plastic is often referred to as the molding compound, and is used to protect the chip from adverse mechanical, thermal, chemical, and electrical environments. Encapsulation of microelectronic devices is typically accomplished using a transfer molding process in which the molding compound is cured by heat. Most transfer molding processes suffer from significant problems arising from the high operating temperatures and pressures required to fill the mold. These aspects of the current process can lead to thermal stresses, incomplete mold filling, and wire sweep. In this research, a new strategy for encapsulating microelectronic devices using photopolymerizable liquid encapsulants (PLEs) has been investigated. The PLEs consist of an epoxy novolac-based vinyl ester resin (˜25 wt.%), fused silica filler (70--74 wt.%), and a photoinitiator, thermal initiator, and silane coupling agent. For these encapsulants, the use of light, rather than heat, to initiate the polymerization allows precise control over when the reaction starts, and therefore completely decouples the mold filling and the cure. The low viscosity of the PLEs allows for low operating pressures and minimizes problems associated with wire sweep. In addition, the in-mold cure time for the PLEs is equivalent to the in-mold cure times of current transfer molding compounds. In this thesis, the thermal and mechanical properties, as well as the viscosity and adhesion of photopolymerizable liquid encapsulants, are reported in order to demonstrate that a UV-curable formulation can have the material properties necessary for microelectronic encapsulation. In addition, the effects of the illumination time, postcure time, fused silica loading, and the inclusion of a thermal initiator on the thermal and mechanical properties of the final cured encapsulants have been investigated. The results show that the material properties of the PLEs are the same, if not better, than those exhibited by conventional transfer molding compounds and demonstrate the potential of using PLEs for encapsulating microelectronic devices.

Two novel zinc(II) coordination polymers constructed from in situ amidation ligands

NASA Astrophysics Data System (ADS)

Yu, Xiao-Yang; Fu, Yao; Fu, Jian-Tao; Xu, Jia-Ning; Luo, Ya-Nan; Yang, Yan-Yan; Qu, Xiao-Shu; Zhang, Jing; Lu, Shu-Lai

2018-04-01

Two novel coordination compounds, [Zn(Hbimh) (H2O)]·H2O (1) and [Zn(Hbimh)]·(4,4ʹ-bpy)0.5 (2) (H3bimh = benzimidazole-5,6-hydrazide, 4,4ʹ-bpy = 4,4ʹ-bipyridine), have been prepared from the hydrothermal in situ amidation cyclization reactions of H3bimdc (H3bimdc = benzimidazole-5,6-dicarboxylic acid) and hydrazine hydrate (N2H4·H2O). Compound 1 exhibits a one-dimensional (1D) hexagon channel structure. Compound 2 is a three-dimensional (3D) framework structure, with 4,4ʹ-bpy fill the channels. We also obtained the ligand H3bimh. The compounds were characterized by IR, PXRD, TGA and elemental analysis. The fluorescence properties in the solid state at room temperature were also investigated.

Multiwire conductor having greatly increased interwire resistance and method for making same

DOEpatents

Luhman, Thomas; Suenaga, Masaki

1984-01-17

An improved multiwire conductor of the type which is mechanically stabilized by a tin based solder filler. A solder filled conductor is heated to a temperature above its melting point for a period long enough to allow a substantial amount of copper to be dissolved from the wires comprising the conductor. The copper forms the brittle intermetallic compound Cu.sub.5 Sn.sub.6 with tin in the solder. After cooling the conductor is flexed causing a random cracking of the solder, and thereby increasing the interwire resistance of the conductor. The subject invention is particularly adapted for use with braided, ribbon-type solder filled superconductors.

Optimization of simultaneous tritium–radiocarbon internal gas proportional counting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bonicalzi, R. M.; Aalseth, C. E.; Day, A. R.

Specific environmental applications can benefit from dual tritium and radiocarbon measurements in a single compound. Assuming typical environmental levels, it is often the low tritium activity relative to the higher radiocarbon activity that limits the dual measurement. In this paper, we explore the parameter space for a combined tritium and radiocarbon measurement using a methane sample mixed with an argon fill gas in low-background proportional counters of a specific design. We present an optimized methane percentage, detector fill pressure, and analysis energy windows to maximize measurement sensitivity while minimizing count time. The final optimized method uses a 9-atm fill ofmore » P35 (35% methane, 65% argon), and a tritium analysis window from 1.5 to 10.3 keV, which stops short of the tritium beta decay endpoint energy of 18.6 keV. This method optimizes tritium counting efficiency while minimizing radiocarbon beta decay interference.« less

Degree of dispersion monitoring by ultrasonic transmission technique and excitation of the transducer's harmonics

NASA Astrophysics Data System (ADS)

Schober, G.; Heidemeyer, P.; Kretschmer, K.; Bastian, M.; Hochrein, T.

2014-05-01

The degree of dispersion of filled polymer compounds is an important quality parameter for various applications. For instance, there is an influence on the chroma in pigment colored plastics or on the mechanical properties of filled or reinforced compounds. Most of the commonly used offline methods are work-intensive and time-consuming. Moreover, they do not allow an all-over process monitoring. In contrast, the ultrasonic technique represents a suitable robust and process-capable inline method. Here, we present inline ultrasonic measurements on polymer melts with a fundamental frequency of 1 MHz during compounding. In order to extend the frequency range we additionally excite the fundamental and the odd harmonics vibrations at 3 and 5 MHz. The measurements were carried out on a compound consisting of polypropylene and calcium carbonate. For the simulation of agglomerates calcium carbonate with a larger particle size was added with various rates. The total filler content was kept constant. The frequency selective analysis shows a linear correlation between the normalized extinction and the rate of agglomerates simulated by the coarser filler. Further experiments with different types of glass beads with a well-defined particle size verify these results. A clear correlation between the normalized extinction and the glass bead size as well as a higher damping with increasing frequency corresponds to the theoretical assumption. In summary the dispersion quality can be monitored inline by the ultrasonic technique. The excitation of the ultrasonic transducer's harmonics generates more information about the material as the usage of the pure harmonic vibration.

Echinococcus granulosus (Cestoda): uptake of L-amino acids by secondary hydatid cysts.

PubMed

Jeffs, S A; Arme, C

1988-02-01

The uptake of cycloleucine, L-proline, L-alanine and L-threonine by secondary hydatid cysts of Echinococcus granulosus (U.K. horse strain 3-8 mm in diameter, derived from Balb/c mice infected 300-400 days previously) occurs by passive diffusion into the cyst wall (laminated layer plus germinal layer) and by mediated mechanisms into the fluid-filled interior. The maximal concentrations of these compounds are achieved after incubation for 2 h in vitro and approach those in vivo. Kt and Vmax values describing the uptake of these compounds are given. The flux rates for these compounds are extremely slow compared to those obtained with the protoscolex. A rationale for standardizing the experimental method for uptake studies with hydatid cysts is described.

Quantification of indoor and outdoor volatile organic compounds (VOCs) in pubs and cafés in Pamplona, Spain

NASA Astrophysics Data System (ADS)

Parra, M. A.; Elustondo, D.; Bermejo, R.; Santamaría, J. M.

Indoor and outdoor concentrations of volatile organic compounds (VOCs) were measured in 30 pubs and cafés (13 smoking, 13 non-smoking and 4 mixed atmospheres) in Pamplona city, Spain. The samples were obtained using a sampling pocket pump connected to stainless steel tubes filled with Tenax TA, and subsequently analysed by means of GC-MS coupled to a thermal desorption unit. The levels registered were found to be generally higher indoors. Smoking, cleaning products and the entrance of outdoor pollutants were identified as the main sources of these compounds, the later being especially relevant in non-smoking areas. BTEX concentrations were higher during the winter months and higher in smoking areas also.

Dichloro-Cycloazatriphosphane: The Missing Link between N2 P2 and P4 Ring Systems in the Systematic Development of NP Chemistry.

PubMed

Bresien, Jonas; Hinz, Alexander; Schulz, Axel; Suhrbier, Tim; Thomas, Max; Villinger, Alexander

2017-10-20

A dichloro-cycloazatriphosphane that incorporates a cyclic NP 3 backbone could be synthesized using knowledge gained from the chemistry of N 2 P 2 and P 4 ring systems. It fills the gap between the congeneric compounds [ClP(μ-NR)] 2 and [ClP(μ-PR)] 2 (R=sterically demanding substituent), and thus contributes to the systematic development of nitrogen-phosphorus chemistry in general. The title compound was studied with respect to its formation via a labile aminodiphosphene, which readily underwent different rearrangement reactions depending on the solvent. All compounds were fully characterized by experimental and computational methods. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cultivating the Next Generation of Academic Leaders: Implications for Administrators and Faculty

ERIC Educational Resources Information Center

DeZure, Deborah; Shaw, Allyn; Rojewski, Julie

2014-01-01

With many baby boomers preparing to retire, higher education is facing an anticipated shortage of academic administrators. Compounding this challenge, many mid-career faculty are reluctant to fill these important positions, concerned that academic leadership is incompatible with work-life balance, that it detracts from their commitments to…

Investigation of stability, consistency, and oil oxidation of emulsion filled gel prepared by inulin and rice bran oil using ultrasonic radiation.

PubMed

Nourbehesht, Newsha; Shekarchizadeh, Hajar; Soltanizadeh, Nafiseh

2018-04-01

Inulin, rice bran oil and rosemary essential oil were used to produce high quality emulsion filled gel (EFG) using ultrasonic radiation. Response surface methodology was used to investigate the effects of oil content, inulin content and power of ultrasound on the stability and consistency of prepared EFG. The process conditions were optimized by conducting experiments at five different levels. Second order polynomial response surface equations were developed indicating the effect of variables on EFG stability and consistency. The oil content of 18%; inulin content of 44.6%; and power of ultrasound of 256 W were found to be the optimum conditions to achieve the best EFG stability and consistency. Microstructure and rheological properties of prepared EFG were investigated. Oil oxidation as a result of using ultrasonic radiation was also investigated. The increase of oxidation products and the decrease of total phenolic compounds as well as radical scavenging activity of antioxidant compounds showed the damaging effect of ultrasound on the oil quality of EFG. Copyright © 2017 Elsevier B.V. All rights reserved.

[Research of repairing rabbit knee joint cartilage defect by compound material of fibrin glue and decalcified bone matrix (DBM) and chondrocytes].

PubMed

He, Jie; Yang, Xiang; Yue, Peng-ju; Wang, Guan-yu; Guo, Ting; Zhao, Jian-ning

2009-07-01

To investigate the feasibility and effectivity of using compound material of fibrin glue and DBM as scaffolds for cartilage tissue engineering. Chondrocytes isolated from articular cartilage were seeded into prepared scaffolds, after incubation for 4 weeks in vitro. Chondrocytes and fibrin glue and DBM constructs were implanted in the joint cave of rabbit. The specimens were excised at the 4th, 8th, 12th week, examined grossly analyzed by haematoxylin cosine, toluidine blues staining and type II collagen immunohistochemistry reaction. Wakitani score was counted to evaluate the repairing effect. Grossly analysis showed some ivory tissue filled the caves after 4 weeks and the caves were full filled with smooth surface after 12 weeks. The microscope showed a good deal of chondrocytes appeared after 8 weeks and more type II collagen than 4 weeks. Twelve weeks later, cartilage lacuna could be observed. The cells arrangement and the amount of type II collagen both showed the same as the natural one. Complicated material of fibrin glue and DBM as scaffolds can be used as scaffolds for cartilage tissue engineering.

Possibilities of creating a pure coal-fired power industry based on nanomaterials

NASA Astrophysics Data System (ADS)

Zyryanov, V. V.

2015-08-01

A concept of distributed multigeneration during combustion of homogenized solid fuels with the addition of oxygen-enriched (to 30-50%) air is proposed. To implement this concept, application of medium-temperature δ-Bi2O3/Ag-nanocermet-based membranes is suggested under low pressures and sweeping of oxygen by the cleaned exit gas or the air. The primary product of the multigeneration is microsphere materials. The heat, the AC and the DC electric energy, the cleaned exit gases with a high CO2 content, and volatile elements adsorbed by the filters are the secondary products. To completely clean the exit gases, which is necessary to implement the distributed multigeneration, an array of successive passive plants is proposed. A thermoelectric module based on a BiTeSb-skutterudite nanocomposite is effective in generation of the DC electric energy at microthermoelectric power plants.

Levers for Thermoelectric Properties in Titania-Based Ceramics

NASA Astrophysics Data System (ADS)

Backhaus-Ricoult, Monika; Rustad, James R.; Vargheese, Deenamma; Dutta, Indrajit; Work, Kim

2012-06-01

While the beneficial impact of nanostructural engineering on thermoelectric performance has been demonstrated for many semiconducting materials (SiGe, skutterudites, PbTe2, etc.), no significant advantages have been reported for oxide nanomaterials. In this study, titania is used as a model material to compare the impact of grain size, doping and substitution, second-phase nanodispersion, and crystallographic defects on the electronic and thermal properties. It is shown that the lattice thermal conductivity can be most efficiently reduced by high densities of crystallographic planar defects in the Magnéli phases, while modification of grain size or introduction of second phases on length scales of 20 nm to 100 nm introduces only minor improvement. For the electronic properties, donor dopants such as niobium provide improvement of the power factor, but are not able to compete with the enhanced carrier concentration that is reached through oxygen vacancy introduction.

Soft Chemistry, Coloring and Polytypism in Filled Tetrahedral Semiconductors: Toward Enhanced Thermoelectric and Battery Materials.

PubMed

White, Miles A; Medina-Gonzalez, Alan M; Vela, Javier

2018-03-12

Filled tetrahedral semiconductors are a rich family of compounds with tunable electronic structure, making them ideal for applications in thermoelectrics, photovoltaics, and battery anodes. Furthermore, these materials crystallize in a plethora of related structures that are very close in energy, giving rise to polytypism through the manipulation of synthetic parameters. This Minireview highlights recent advances in the solution-phase synthesis and nanostructuring of these materials. These methods enable the synthesis of metastable phases and polytypes that were previously unobtainable. Additionally, samples synthesized in solution phase have enhanced thermoelectric performance due to their decreased grain size. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Joint Services Evaluation Plan for Preferred and Alternate Explosive Fills for Principal Munitions. Joint Services Explosive Fill Program (Long Range) Final Report on the Use of Emergency Funds. Volume 4. Joint Service Safety and Performance Manual for Qualification of Explosives for Military Use

DTIC Science & Technology

1972-09-19

Dextrinated Lead Azide. ŕ.4.2 Reports. Applied Mathematic Panel of the National Defense Research Committee (AMP Report No. t01.1R, SRG-P No. 40). 1-2 0D 44811... dextrinated lead azide. (A normal ranae for these compounds shall have been obtained at the time of testing the explosive to be qualified.) 4.3...normal lead styphnate and dextrinated lead azide obtained using the same apparatus and procedure and run at the same time. 4.3.5 Special Requirements

Multiwire conductor having greatly increased interwire resistance and method for making same

DOEpatents

Luhman, T.; Suenaga, M.

1982-03-15

An improved multiwire conductor of the type which is mechanically stabilized by a tin based solder filler is described. A solder filled conductor is heated to a temperature above its melting point for a period long enough to allow a substantial amount of copper to be dissolved from the wires comprising the conductor. The copper forms the brittle intermetallic compound Cu/sub 5/Sn/sub 6/ with tin in the solder. After cooling the conductor is flexed causing a random cracking of the solder, and thereby increasing the interwire resistance of the conductor. The subject invention is particularly adapted for use with braided, ribbon-type solder filled superconductors.

High-Performance Synthetic Fibers for Composites

DTIC Science & Technology

1992-04-01

under evaluation today include polyether ether ketone , polyamide, 23 polyamideimide, polyimide, polysulfone, and polyphenylene sulfide. Epoxy resins...shrinkage under intense neutron radiation . This attribute, together with other properties of high-temperature strength, toughness, and low nuclear...and (2) liquid or solid resins cross-linked with other esters in chopped-fiber and mineral-filled molding compounds. Polyether ether ketone (PEEK) A

The mitochondrial genome of the ethanol-metabolizing, wine cellar mold Zasmidium cellare is the smallest for a filamentous ascomycete

USDA-ARS?s Scientific Manuscript database

The wine cellar mold, Zasmidium cellare, produces thick curtains of mycelia in cellars with high humidity, and its ability to metabolize volatile organic compounds is thought to improve air quality. Whether these abilities have affected its mitochondrial genome is not known. To fill this gap, its mi...

Processing and nanostructure influences on mechanical properties of thermoelectric materials

NASA Astrophysics Data System (ADS)

Schmidt, Robert David

Thermoelectric (TE) materials are materials that can generate an electric current from a thermal gradient, with possible service in recovery of waste heat such as engine exhaust. Significant progress has been made in improving TE conversion efficiency, typically reported according to the figure of merit, ZT, with several recent papers publishing ZT values above 2. Furthermore, cost reductions may be made by the use of lower cost elements such as Mg, Si, Sn, Pb, Se and S in TE materials, while achieving ZT values between 1.3 and 1.8. To be used in a device, the thermoelectric material must be able to withstand the applied thermal and mechanical forces without failure. However, these materials are brittle, with low fracture toughness typically less than 1.5 MPa-m1/2, and often less than 0.5 MPa-m1/2. For comparison, window glass is approximately 0.75 MPa-m1/2. They have been optimized with nanoprecipitates, nanoparticles, doping, alterations in stoichiometry, powder processing and other techniques, all of which may alter the mechanical properties. In this study, the effect of SiC nanoparticle additions in Mg2Si, SnTe and Ag nanoparticle additions in the skutterudite Ba0.3Co 4Sb12 on the elastic moduli, hardness and fracture toughness are measured. Large changes (˜20%) in the elastic moduli in SnTe 1+x as a function of x at 0 and 0.016 are shown. The effect on mechanical properties of doping and precipitates of CdS or ZnS in a PbS or PbSe matrix have been reported. Changes in sintering behavior of the skutterudite with the Ag nanoparticle additions were explored. Possible liquid phase sintering, with associated benefits in lower processing temperature, faster densification and lower cost, has been shown. A technique has been proposed for determining additional liquid phase sintering aids in other TE materials. The effects of porosity, grain size, powder processing method, and sintering method were explored with YbAl3 and Ba0.3Co4Sb 12, with the porosity dependence of the elastic moduli reported. Only one other TE material has the porosity dependence of the elastic moduli previously reported in the literature, lead-antimony-silver-tellurium (LAST), and the effect of different powder processing and sintering methods has never been reported previously on TE materials.

Organic photovoltaic cell incorporating electron conducting exciton blocking layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Forrest, Stephen R.; Lassiter, Brian E.

2014-08-26

The present disclosure relates to photosensitive optoelectronic devices including a compound blocking layer located between an acceptor material and a cathode, the compound blocking layer including: at least one electron conducting material, and at least one wide-gap electron conducting exciton blocking layer. For example, 3,4,9,10 perylenetetracarboxylic bisbenzimidazole (PTCBI) and 1,4,5,8-napthalene-tetracarboxylic-dianhydride (NTCDA) function as electron conducting and exciton blocking layers when interposed between the acceptor layer and cathode. Both materials serve as efficient electron conductors, leading to a fill factor as high as 0.70. By using an NTCDA/PTCBI compound blocking layer structure increased power conversion efficiency is achieved, compared to anmore » analogous device using a conventional blocking layers shown to conduct electrons via damage-induced midgap states.« less

Static sublimation purification process and characterization of LiZnAs semiconductor material

NASA Astrophysics Data System (ADS)

Montag, Benjamin W.; Reichenberger, Michael A.; Edwards, Nathaniel S.; Ugorowski, Philip B.; Sunder, Madhana; Weeks, Joseph; McGregor, Douglas S.

2016-03-01

Refinement of the class AIBIICV materials continue as a candidate for solid-state neutron detectors. Such a device would have greater efficiency, in a compact form, than present day gas-filled 3He and 10BF3 detectors. The 6Li(n,t)4He reaction yields a total Q value of 4.78 MeV, larger than 10B, and easily identified above background radiations. Hence, devices composed of either natural Li (nominally 7.5% 6Li) or enriched 6Li (usually 95% 6Li) may provide a semiconductor material for compact high efficiency neutron detectors. A sub-branch of the III-V semiconductors, the filled tetrahedral compounds, AIBIICV, known as Nowotny-Juza compounds, are known for their desirable cubic crystal structure. Starting material was synthesized by equimolar portions of Li, Zn, and As sealed under vacuum (10-6 Torr) in quartz ampoules with a boron nitride lining, and reacted in a compounding furnace [1]. The synthesized material showed signs of high impurity levels from material and electrical property characterization. In the present work, a static vacuum sublimation of synthesized LiZnAs loaded in a quartz vessel was performed to help purify the synthesized material. The chemical composition of the sublimed material and remains material was confirmed by Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). Lithium was not detected in the sublimed material, however, near stoichiometric amounts of each constituent element were found in the remains material for LiZnAs. X-ray diffraction phase identification scans of the remains material and sublimed material were compared, and further indicated the impurity materials were removed from the synthesized materials. The remaining powder post the sublimation process showed characteristics of a higher purity ternary compound.

Enhancement of electrical conductivity by changing phase morphology for composites consisting of polylactide and poly(ε-caprolactone) filled with acid-oxidized multiwalled carbon nanotubes.

PubMed

Xu, Zhaohua; Zhang, Yaqiong; Wang, Zhigang; Sun, Ning; Li, Heng

2011-12-01

Composites consisting of polylactide (PLA) and poly(ε-caprolactone) (PCL) filled with acid-oxidized multiwalled carbon nanotubes (A-MWCNTs) were prepared through melt compounding. Phase morphologies of PLA/PCL/A-MWCNT composites with different contents of filled A-MWCNTs and PCL compositions were mainly observed by scanning electron microscope. The results show that A-MWCNTs are selectively dispersed in the PCL phase, regardingless of PCL phase domain sizes. For PLA/PCL/A-MWCNT composites with fixed PLA/PCL ratio of 95/5, the dispersed PCL phase domain sizes in the PLA matrix decrease even though a small content of A-MWCNTs is added, compared with PLA/PCL blend with the same composition, indicating that A-MWCNTs effectively prevent from coalescence of the dispersed PCL phase domains. With filling of 1.0 wt % A-MWCNTs, an interesting change of electrical conductivity for PLA/PCL/A-MWCNT composites is observed, in which the maximum conductivity is observed for PLA/PCL/A-MWCNT composite with PLA/PCL ratio of 60/40. The result is well-explained by the formed cocontinuous phase morphology and effective A-MWCNT content. © 2011 American Chemical Society

Magnetic phase transitions and magnetic structures in RTxX2, RSn1+xGe1-x and RSn2 compounds

NASA Astrophysics Data System (ADS)

Gil, Alina

2018-02-01

The work presents the review of magnetic properties of the RTxX2, RSn1+xGe1-x and RSn2 compounds. The RTxX2 (where R - rare earth, T - 3d-metal, X - p-electron element: Si, Ge, Sn, and 1 ≥ x > 0) and RSn1+xGe1-x compounds (where x ≈ 0.1) crystallize in the orthorhombic crystal structure of CeNiSi2-type and RSn2 compounds crystallize in ZrSi2-type structure. Both structures are described by the space group Cmcm. The RSn1+xGe1-x compounds seem to be interesting due to the replacement of d-metal to p-electron element. The non-stoichiometric CeNiSi2-type of RTxX2 compounds may be regarded as partially filled ZrSi2-type compounds. The transitions from paramagnetic to antiferromagnetic or ferromagnetic states are observed at low temperatures and there are lots of variants of magnetic structures ranging from simple collinear to the sine-modulated structures with commensurate or incommensurate propagation vector. The comparison of magnetic properties of these compounds may help to find answers to questions concerning mechanisms of interaction between the magnetic moments.

Probability of Elevated Volatile Organic Compound (VOC) Concentrations in Groundwater in the Eagle River Watershed Valley-Fill Aquifer, Eagle County, North-Central Colorado, 2006-2007

USGS Publications Warehouse

Rupert, Michael G.; Plummer, Niel

2009-01-01

This raster data set delineates the predicted probability of elevated volatile organic compound (VOC) concentrations in groundwater in the Eagle River watershed valley-fill aquifer, Eagle County, North-Central Colorado, 2006-2007. This data set was developed by a cooperative project between the U.S. Geological Survey, Eagle County, the Eagle River Water and Sanitation District, the Town of Eagle, the Town of Gypsum, and the Upper Eagle Regional Water Authority. This project was designed to evaluate potential land-development effects on groundwater and surface-water resources so that informed land-use and water management decisions can be made. This groundwater probability map and its associated probability maps was developed as follows: (1) A point data set of wells with groundwater quality and groundwater age data was overlaid with thematic layers of anthropogenic (related to human activities) and hydrogeologic data by using a geographic information system to assign each well values for depth to groundwater, distance to major streams and canals, distance to gypsum beds, precipitation, soils, and well depth. These data then were downloaded to a statistical software package for analysis by logistic regression. (2) Statistical models predicting the probability of elevated nitrate concentrations, the probability of unmixed young water (using chlorofluorocarbon-11 concentrations and tritium activities), and the probability of elevated volatile organic compound concentrations were developed using logistic regression techniques. (3) The statistical models were entered into a GIS and the probability map was constructed.

Thermochromatography and activation analysis

NASA Astrophysics Data System (ADS)

Stattarov, G. S.; Kist, A. A.

1999-01-01

Gas thermochromatography is a promising method in combination with neutron activation analysis. The procedure includes heating of irradiated samples in a stream of reacting gas carrier (air, chlorine, etc.) or heating in presence of compounds evolving gas at high temperatures. Gaseous products are passed through a tube with certain temperature gradient filled with various sorbents and the gases condense in different parts of the column. Studies of the processes of producing and trapping of volatile compounds allowed to work out various set-ups of apparatus with sorption tubes of various length and various temperature gradients, various filters, sorbents, etc. Sensitivity of these methods is sufficiently better then in INAA.

Analytical and experimental investigation of liquid double drop dynamics: Preliminary design for space shuttle experiments

NASA Technical Reports Server (NTRS)

1981-01-01

The preliminary grant assessed the use of laboratory experiments for simulating low g liquid drop experiments in the space shuttle environment. Investigations were begun of appropriate immiscible liquid systems, design of experimental apparatus and analyses. The current grant continued these topics, completed construction and preliminary testing of the experimental apparatus, and performed experiments on single and compound liquid drops. A continuing assessment of laboratory capabilities, and the interests of project personnel and available collaborators, led to, after consultations with NASA personnel, a research emphasis specializing on compound drops consisting of hollow plastic or elastic spheroids filled with liquids.

Field repair of AH-16 helicopter window cutting assemblies

NASA Technical Reports Server (NTRS)

Bement, L. J.

1984-01-01

The U.S. Army uses explosively actuated window cutting assemblies to provide emergency crew ground egress. Gaps between the system's explosive cords and acrylic windows caused a concern about functional reliability for a fleet of several hundred aircraft. A field repair method, using room temperature vulcanizing silicone compound (RTV), was developed and demonstrated to fill gaps as large as 0.250 inch.

Mechanical and electrical properties of low density polyethylene filled with carbon nanotubes

NASA Astrophysics Data System (ADS)

Sabet, Maziyar; Soleimani, Hassan

2014-08-01

Carbon nanotubes (CNTs) reveal outstanding electrical and mechanical properties in addition to nanometer scale diameter and high aspect ratio, consequently, making it an ideal reinforcing agent for high strength polymer composites. Low density polyethylene (LDPE)/CNT composites were prepared via melt compounding. Mechanical and electrical properties of (LDPE)/CNT composites with different CNT contents were studied in this research.

COMPARISON OF 24H AVERAGE VOC MONITORING RESULTS FOR RESIDENTIAL INDOOR AND OUTDOOR AIR USING CARBOPACK X-FILLED DIFFUSIVE SAMPLERS AND ACTIVE SAMPLING - A PILOT STUDY

EPA Science Inventory

Analytical results obtained by thermal desorption GC/MS for 24h diffusive sampling of 11 volatile organic compounds (VOCs) are compared with results of time-averaged active sampling at a known constant flow rate. Air samples were collected with co-located duplicate diffusive samp...

Effect of crop development on biogenic emissions from plant populations grown in closed plant growth chambers

NASA Technical Reports Server (NTRS)

Batten, J. H.; Stutte, G. W.; Wheeler, R. M.

1995-01-01

The Biomass Production Chamber at John F. Kennedy Space Center is a closed plant growth chamber facility that can be used to monitor the level of biogenic emissions from large populations of plants throughout their entire growth cycle. The head space atmosphere of a 26-day-old lettuce (Lactuca sativa cv. Waldmann's Green) stand was repeatedly sampled and emissions identified and quantified using GC-mass spectrometry. Concentrations of dimethyl sulphide, carbon disulphide, alpha-pinene, furan and 2-methylfuran were not significantly different throughout the day; whereas, isoprene showed significant differences in concentration between samples collected in light and dark periods. Volatile organic compounds from the atmosphere of wheat (Triticum aestivum cv. Yecora Rojo) were analysed and quantified from planting to maturity. Volatile plant-derived compounds included 1-butanol, 2-ethyl-1-hexanol, nonanal, benzaldehyde, tetramethylurea, tetramethylthiourea, 2-methylfuran and 3-methylfuran. Concentrations of volatiles were determined during seedling establishment, vegetative growth, anthesis, grain fill and senescence and found to vary depending on the developmental stage. Atmospheric concentrations of benzaldehyde and nonanal were highest during anthesis, 2-methylfuran and 3-methylfuran concentrations were greatest during grain fill, and the concentration of the tetramethylurea peaked during senescence.

Long Chain Saturated and Unsaturated Carboxylic Acids: Filling a Large Gap of Knowledge in Their Enthalpies of Formation.

PubMed

Rogers, Donald W; Zavitsas, Andreas A

2017-01-06

Despite their abundance in nature and their importance in biology, medicine, nutrition, and in industry, gas phase enthalpies of formation of many long chain saturated and unsaturated fatty acids and of dicarboxylic acids are either unavailable or have been estimated with large uncertainties. Available experimental values for stearic acid show a spread of 68 kJ mol -1 . This work fills the knowledge gap by obtaining reliable values by quantum theoretical calculations using G4 model chemistry. Compounds with up to 20 carbon atoms are treated. The theoretical results are in excellent agreement with well established experimental values when such values exist, and they provide a large number of previously unavailable values.

A Non-lethal water-based removal-reapplication technique for behavioral analysis of cuticular compounds of ants.

PubMed

Roux, Olivier; Martin, Jean-Michel; Ghomsi, Nathan Tene; Dejean, Alain

2009-08-01

Interspecific relationships among insects are often mediated by chemical cues, including non-volatile cuticular compounds. Most of these compounds are hydrocarbons that necessitate the use of solvents for their extraction, identification, and manipulation during behavioral assays. The toxicity of these solvents often precludes the removal and reapplication of hydrocarbons from and to live insects. As a consequence, dummies often are used in behavioral assays, but their passivity can bias the behavior of the responding insects. To overcome these limitations, we propose a method where cuticular compounds are extracted from live ants by placing them into glass vials half-filled with tepid water (ca. 34 degrees C) and vigorously shaking the vials to form an emulsion whose supernatant can be analyzed and/or reapplied to other ants. We demonstrate that cuticular compounds can be extracted from workers of the red fire ant, Solenopsis saevissima, and reapplied to the cuticle of workers from a sympatric species, Camponotus blandus (both Hymenoptera: Formicidae), while keeping the ants alive. Gas chromatographic-mass spectrometric analysis and behavioral assays were used to confirm the successful transfer of the behaviorally active compounds.

Activation energies of diffusion of organic migrants in cyclo olefin polymer.

PubMed

Welle, Frank

2014-10-01

Cyclo olefin polymer (COP) is an amorphous polymer with good optical transparency and barrier properties, which is increasingly used for pharmaceutical packaging applications like pre-filled syringes, plastic vials, nutrition bags and blisters as well as for micro-well plates. For regulatory purposes, it is important to know the amount and quantity of compounds which migrate from the polymer into the pharmaceutical product. Within the study, diffusion coefficients of organic (model) compounds in COP at various temperatures were determined and the activation energies of diffusion were calculated according to the Arrhenius approach. Correlations were established between the molecular volume V of the migrating compound and the activation energy of diffusion EA as well as between the pre-exponential factor in the Arrhenius equation D0 and EA. From these correlations a prediction model was established for the migration of organic compounds in COP. This might be a useful tool supporting the evaluation process of COP packed pharmaceutical products. Copyright © 2014 Elsevier B.V. All rights reserved.

Increasing low frequency sound attenuation using compounded single layer of sonic crystal

NASA Astrophysics Data System (ADS)

Gulia, Preeti; Gupta, Arpan

2018-05-01

Sonic crystals (SC) are man-made periodic structures where sound hard scatterers are arranged in a crystalline manner. SC reduces noise in a particular range of frequencies called as band gap. Sonic crystals have a promising application in noise shielding; however, the application is limited due to the size of structure. Particularly for low frequencies, the structure becomes quite bulky, restricting its practical application. This paper presents a compounded model of SC, which has the same overall area and filling fraction but with increased low frequency sound attenuation. Two cases have been considered, a three layer SC and a compounded single layer SC. Both models have been analyzed using finite element simulation and plane wave expansion method. Band gaps for periodic structures have been obtained using both methods which are in good agreement. Further, sound transmission loss has been evaluated using finite element method. The results demonstrate the use of compounded model of Sonic Crystal for low frequency sound attenuation.

Fracture toughness and fractography of dental cements, lining, build-up, and filling materials.

PubMed

Mueller, H J

1990-06-01

The plane strain fracture toughness (K1c) at 23 degrees C and the fractography of zinc phosphate and zinc polycarboxylate cements, buffered glass ionomer liner, amalgam alloy admixed glass ionomer build-up material, and glass ionomer, microfilled and conventionally filled bis-GMA resin composite filling materials were analyzed by elastic-plastic short-rod and scanning electron microscopy methodologies. Results indicated that significant differences occurred in their K1c's from the lowest to the highest in the following groups of materials, (i) buffered glass ionomer, (ii) zinc phosphate, glass ionomer, zinc polycarboxylate, and alloy mixed glass ionomer, (iii) microfilled resin, and (iv) conventionally filled resin. All materials except the microfilled resin, which fractured via crack jumping, fractured via smooth crack advance. Filler debonding without any crack inhibiting process was related to materials with low K1c values. The incorporation of either buffering compounds or alloy particles into glass ionomer had no beneficial effect upon fracture toughness. This was in contrast to microfilled and conventionally filled resins where either crack blunting or crack pinning processes, respectively, were likely involved with their increased K1c's. For microfilled resin, distinct radial zones positioned around the chevron apex and characterized by plastically deformed deposited material were related to distinct crack jumps that occurred in the load versus displacement behavior. Finally, for the two remaining materials of zinc phosphate and polycarboxylate, particle cleavage and matrix debonding for the former and shear yielding for the latter occurred.

Methane, Nonmethane Hydrocarbons, Alkyl Nitrates, and Chlorinated Carbon Compounds including 3 Chlorofluorocarbons (CFC-11, CFC-12, and CFC-113) in Whole-air Samples (April 1979 – December 2012)

DOE Data Explorer

Blake, Donald [University of California, Irvine, Irvine, CA (USA)

2013-09-01

Whole-air samples are collected in conditioned, evacuated, 2-L stainless steel canisters; each canister is filled to ambient pressure over a period of about 1 minute (approximately 20 seconds to 2 minutes). These canisters are returned to the University of California at Irvine for chromatographic analysis.

Clinical Evaluation of Indirect Particle-Filled Composite Resin CAD/CAM Partial Crowns after 24 Months.

PubMed

Zimmermann, Moritz; Koller, Christina; Reymus, Marcel; Mehl, Albert; Hickel, Reinhard

2017-04-19

Resin-based CAD/CAM compound materials might be promising for single-tooth restorations. Insufficient clinical data are available for this new material class. The purpose of this study was to describe initial clinical in vivo results for indirect particle-filled composite resin CAD/CAM restorations after 24 months. Indirect particle-filled composite resin restorations were fabricated with a CAD/CAM method (CEREC Bluecam intraoral scanner, CEREC MCXL milling unit) by calibrated dental students. Forty-two partial crown restorations were seated adhesively in 30 patients with caries lesions or insufficient restorations (baseline). Strict inclusion criteria were defined for the patient collective. Follow-up evaluation comprised 40 restorations after 12 months and 33 restorations after 24 months. Evaluation criteria were modified FDI criteria with grades (1) to (5). Rating with FDI criteria (5) was defined as clinical failure. Statistical analysis was performed with Wilcoxon-Test (p < 0.05). The success rate of indirect particle-filled composite resin CAD/CAM restorations after 12 months was 95.0% with two debondings observed. The cumulative success rate for indirect particle-filled composite resin CAD/CAM restorations after 24 months was 85.7% with two tooth fractures and one debonding. Statistically significant differences were found for baseline and 24-month follow-up evaluation for anatomic form and marginal adaptation criterion examined in respect to FDI criteria guidelines (Wilcoxon-Test, p < 0.05). This study demonstrates particle-filled composite resin CAD/CAM restorations having a clinical success rate of 85.7% after 24 months. Adhesive bonding procedures need to be ensured carefully. A longer clinical evaluation period is necessary to draw further conclusions. © 2017 by the American College of Prosthodontists.

N,N-Dimethyl-N-propyl-propan-1-aminium chloride monohydrate.

PubMed

Kärnä, Minna; Lahtinen, Manu; Valkonen, Jussi

2008-10-11

The title compound, C(8)H(20)N(+)·Cl(-)·H(2)O, has been prepared by a simple one-pot synthesis route followed by anion exchange using resin. In the crystal structure, the cations are packed in such a way that channels exist parallel to the b axis. These channels are filled by the anions and water mol-ecules, which inter-act via O-H⋯Cl hydrogen bonds [O⋯Cl = 3.285 (3) and 3.239 (3) Å] to form helical chains. The cations are involved in weak inter-molecular C-H⋯Cl and C-H⋯O hydrogen bonds. The title compound is not isomorphous with the bromo or iodo analogues.

Boiling points of halogenated aliphatic compounds: a quantitative structure-property relationship for prediction and validation.

PubMed

Oberg, Tomas

2004-01-01

Halogenated aliphatic compounds have many technical uses, but substances within this group are also ubiquitous environmental pollutants that can affect the ozone layer and contribute to global warming. The establishment of quantitative structure-property relationships is of interest not only to fill in gaps in the available database but also to validate experimental data already acquired. The three-dimensional structures of 240 compounds were modeled with molecular mechanics prior to the generation of empirical descriptors. Two bilinear projection methods, principal component analysis (PCA) and partial-least-squares regression (PLSR), were used to identify outliers. PLSR was subsequently used to build a multivariate calibration model by extracting the latent variables that describe most of the covariation between the molecular structure and the boiling point. Boiling points were also estimated with an extension of the group contribution method of Stein and Brown.

Health assessment for New Lyme Landfill, Ashtabula, Ohio, Region 5. CERCLIS No. OHD980794614. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1986-01-30

The New Lyme Landfill is a 40-acre facility operated from 1969 until 1978 as a trench and fill landfill with majority of the waste coming from industrial and commercial sources. Leachate includes both leachate seeps at the surface of the landfill and water that is either stagnant or moving very slowly in or out of the trenches. Organic compounds detected consisted of VOCs and phenolic compounds. Concentrations of inorganic compounds were generally an order-of-magnitude or more in ground water. Chrysotile asbestos fibers were found in two leachate water samples. The primary potential exposure pathways for leachate are direct contact ormore » inhalation of airborne asbestos fibers. Based on the nature of the contaminants and the hydrological conditions at the site, residential development of the area may not be suitable.« less

Accumulation of Phenolic Compounds and Expression Profiles of Phenolic Acid Biosynthesis-Related Genes in Developing Grains of White, Purple, and Red Wheat.

PubMed

Ma, Dongyun; Li, Yaoguang; Zhang, Jian; Wang, Chenyang; Qin, Haixia; Ding, Huina; Xie, Yingxin; Guo, Tiancai

2016-01-01

Polyphenols in whole grain wheat have potential health benefits, but little is known about the expression patterns of phenolic acid biosynthesis genes and the accumulation of phenolic acid compounds in different-colored wheat grains. We found that purple wheat varieties had the highest total phenolic content (TPC) and antioxidant activity. Among phenolic acid compounds, bound ferulic acid, vanillic, and caffeic acid levels were significantly higher in purple wheat than in white and red wheat, while total soluble phenolic acid, soluble ferulic acid, and vanillic acid levels were significantly higher in purple and red wheat than in white wheat. Ferulic acid and syringic acid levels peaked at 14 days after anthesis (DAA), whereas p-coumaric acid and caffeic acid levels peaked at 7 DAA, and vanillic acid levels gradually increased during grain filling and peaked near ripeness (35 DAA). Nine phenolic acid biosynthesis pathway genes (TaPAL1, TaPAL2, TaC3H1, TaC3H2, TaC4H, Ta4CL1, Ta4CL2, TaCOMT1, and TaCOMT2) exhibited three distinct expression patterns during grain filling, which may be related to the different phenolic acids levels. White wheat had higher phenolic acid contents and relatively high gene expression at the early stage, while purple wheat had the highest phenolic acid contents and gene expression levels at later stages. These results suggest that the expression of phenolic acid biosynthesis genes may be closely related to phenolic acids accumulation.

Accumulation of Phenolic Compounds and Expression Profiles of Phenolic Acid Biosynthesis-Related Genes in Developing Grains of White, Purple, and Red Wheat

PubMed Central

Ma, Dongyun; Li, Yaoguang; Zhang, Jian; Wang, Chenyang; Qin, Haixia; Ding, Huina; Xie, Yingxin; Guo, Tiancai

2016-01-01

Polyphenols in whole grain wheat have potential health benefits, but little is known about the expression patterns of phenolic acid biosynthesis genes and the accumulation of phenolic acid compounds in different-colored wheat grains. We found that purple wheat varieties had the highest total phenolic content (TPC) and antioxidant activity. Among phenolic acid compounds, bound ferulic acid, vanillic, and caffeic acid levels were significantly higher in purple wheat than in white and red wheat, while total soluble phenolic acid, soluble ferulic acid, and vanillic acid levels were significantly higher in purple and red wheat than in white wheat. Ferulic acid and syringic acid levels peaked at 14 days after anthesis (DAA), whereas p-coumaric acid and caffeic acid levels peaked at 7 DAA, and vanillic acid levels gradually increased during grain filling and peaked near ripeness (35 DAA). Nine phenolic acid biosynthesis pathway genes (TaPAL1, TaPAL2, TaC3H1, TaC3H2, TaC4H, Ta4CL1, Ta4CL2, TaCOMT1, and TaCOMT2) exhibited three distinct expression patterns during grain filling, which may be related to the different phenolic acids levels. White wheat had higher phenolic acid contents and relatively high gene expression at the early stage, while purple wheat had the highest phenolic acid contents and gene expression levels at later stages. These results suggest that the expression of phenolic acid biosynthesis genes may be closely related to phenolic acids accumulation. PMID:27148345

Hydrogeology of, and ground-water flow in, a valley-fill and carbonate-rock aquifer system near Long Valley in the New Jersey Highlands

USGS Publications Warehouse

Nicholson, R.S.; McAuley, S.D.; Barringer, J.L.; Gordon, A.D.

1996-01-01

The hydrogeology of and ground-water flow in a valley-fill and carbonate-rock aquifer system were evaluated by using numerical-modeling techniques and geochemical interpretations to address concerns about the adequacy of the aquifer system to meet increasing demand for water. The study was conducted during 1987-90 by the U.S. Geological Survey, in cooperation with the New Jersey Department of Environmental Protection and Energy. The effects of recent and anticipated ground-water withdrawals on water levels, stream base flows, and water budgets were estimated. Simulation results indicate that recent withdrawals of 4.7 million gallons per day have resulted in water-level declines of up to 35 feet. Under conditions of increases in withdrawals of 121 percent, water levels would decline up to an additional 28 feet. The magnitude of predicted average base-flow depletion, when compared with historic low flows, indicates that projected increases in withdrawals may substantially deplete seasonal low flow of Drakes Brook and South Branch Raritan River. Results of a water-budget analysis indicate that the sources of water to additional supply wells would include leakage from the overlying valley-fill aquifer and induced leakage of surface water into the aquifer system. Results of water-quality analyses indicate that human activities are affecting the quality of the ground water. With the exception of an elevated iron concentration in water from one well, concentrations of inorganic constituents in water from 75 wells did not exceed New Jersey primary or secondary drinking-water regulations. Volatile organic compounds were detected in water from several wells; in two samples, concentrations of specific compounds exceeded drinking-water regulations.

Improvements in processing characteristics and engineering properties of wood flour-filled high density polyethylene composite sheeting in the presence of hollow glass microspheres

Treesearch

Baris Yalcin; Steve E Amos; Andrew S D Souza; Craig M Clemons; I Sedat Gunes; Troy K Ista

2012-01-01

Hollow glass microspheres were introduced into wood flour/high density polyethylene composites by melt compounding in a twin-screw extruder. The prepared composites were subsequently converted to extruded profiles in order to obtain composite sheeting. The presence of hollow glass microspheres highly reduced the density of the extruded sheets down to 0.9 g/cc, while...

Development and Validation of a Low Cost, Flexible, Open Source Robot for Use as a Teaching and Research Tool across the Educational Spectrum

ERIC Educational Resources Information Center

Howell, Abraham L.

2012-01-01

In the high tech factories of today robots can be used to perform various tasks that span a wide spectrum that encompasses the act of performing high-speed, automated assembly of cell phones, laptops and other electronic devices to the compounding, filling, packaging and distribution of life-saving pharmaceuticals. As robot usage continues to…

Insurance for the Compounding Business, Part 1: Who is Covered?

PubMed

Baker, Kenneth R

2008-01-01

The practice of pharmacy was simpler in the past. Prior to the 1980s, pharmacists did not have to worry about "duty to warn" claims, or lawsuits for failure to adequately perform a prospective drug review, or claims that the pharmacist failed to counsel the patient adequately. In those earlier days, if a pharmacist put the right tablet in the bottle with the correct directions, there would be no claim or lawsuit. Occasionally, pharmacists would make a medication error. Putting the wrong pill in the bottle or mistyping the directions could result in serious injury and a significant claim for damages. But the number of errors was in keeping with the lower volume of prescriptions filled, and claims were relatively few. Today, community pharmacies fill over three billion presciptions annually. In keeping with that statistic, the number of claims against compounding pharmacists and pharmacies has, understandably, also increased. Not all insurance policies for pharmacy professional liability have kept up with the changes in pharmacy. With the divergence in pharmacy pracitices, coupled with the changes in pharmacists' duties and pharmacy law, the pharmnacist must read and understand insurance policies to be sure coverage is adequate. This article is intended to help pharmacy owners and pharmacists understand their needs and what to look for in their insurance policies.

High Efficiency Thermoelectric Radioisotope Power Systems

NASA Technical Reports Server (NTRS)

El-Genk, Mohamed; Saber, Hamed; Caillat, Thierry

2004-01-01

The work performed and whose results presented in this report is a joint effort between the University of New Mexico s Institute for Space and Nuclear Power Studies (ISNPS) and the Jet Propulsion Laboratory (JPL), California Institute of Technology. In addition to the development, design, and fabrication of skutterudites and skutterudites-based segmented unicouples this effort included conducting performance tests of these unicouples for hundreds of hours to verify theoretical predictions of the conversion efficiency. The performance predictions of these unicouples are obtained using 1-D and 3-D models developed for that purpose and for estimating the actual performance and side heat losses in the tests conducted at ISNPS. In addition to the performance tests, the development of the 1-D and 3-D models and the development of Advanced Radioisotope Power systems for Beginning-Of-Life (BOM) power of 108 We are carried out at ISNPS. The materials synthesis and fabrication of the unicouples are carried out at JPL. The research conducted at ISNPS is documented in chapters 2-5 and that conducted at JP, in documented in chapter 5. An important consideration in the design and optimization of segmented thermoelectric unicouples (STUs) is determining the relative lengths, cross-section areas, and the interfacial temperatures of the segments of the different materials in the n- and p-legs. These variables are determined using a genetic algorithm (GA) in conjunction with one-dimensional analytical model of STUs that is developed in chapter 2. Results indicated that when optimized for maximum conversion efficiency, the interfacial temperatures between various segments in a STU are close to those at the intersections of the Figure-Of-Merit (FOM), ZT, curves of the thermoelectric materials of the adjacent segments. When optimizing the STUs for maximum electrical power density, however, the interfacial temperatures are different from those at the intersections of the ZT curves, but close to those at the intersections the characteristic power, CP, curves of the thermoelectric materials of the adjacent segments (CP = T(sup 2)Zk and has a unit of W/m). Results also showed that the number of the segments in the n- and p-legs of the STUs optimized for maximum power density are generally fewer than when the same unicouples are optimized for maximum efficiency. These results are obtained using the 1-D optimization model of STUs that is detailed in chapter 2. A three-dimensional model of STUs is developed and incorporated into the ANSYS commercial software (chapter 3). The governing equations are solved, subject to the prescribed

Analysis and evaluation of single-use bag extractables for validation in biopharmaceutical applications.

PubMed

Pahl, Ina; Dorey, Samuel; Barbaroux, Magali; Lagrange, Bertille; Frankl, Heike

2014-01-01

This paper describes an approach of extractables determination and gives information on extractables profiles for gamma-sterilized single-use bags with polyethylene inner contact surfaces from five different suppliers. Four extraction solvents were chosen to capture a broad spectrum of extractables. An 80% ethanol extraction was used to extract compounds that represent the bag resin and the organic additives used to stabilize or process the polymer films which would not normally be water-soluble. Extractions with1 M HCl extract, 1 M NaOH extract, and 1% polysorbate 80 were used to bracket potential leachables in biopharmaceutical process fluids. The objective of this study was to obtain extractables data from different bags under identical test conditions. All the bags had a nominal capacity of 5 L, were gamma-irradiated prior to testing, and were tested without modification except that connectors, if any, were removed prior to filling. They were extracted at 40 °C for 30 days. Extractables from all bag extracts were identified and the concentration estimated using headspace gas chromatography-mass spectrometry and flame ionization detection for volatile compounds and for semi-volatile compounds, and liquid chromatography-mass spectrometry for targeted compounds. Metals and other elements were detected and quantified by inductively coupled plasma mass spectrometry analysis. The results showed a variety of extractables, some of which are not related to the inner polyethylene contact layer. Detected organic compounds included oligomers from polyolefins, additives and their degradation products, and oligomers from the fill tubing. The concentrations of extractables were in the range of parts-per-billion to parts-per-million per bag under the applied extraction conditions. Toxicological effects of the extractables are not addressed in this paper. Extractables and leachables characterization supports the validation and the use of single-use bags in the biopharmaceutical manufacturing process. This paper describes an approach for the identification and quantification of extractable substances for five commercially available single-use bags from different suppliers under identical analytical conditions. Four test formulations were used for the extraction, and extractables were analyzed with appropriately qualified analytical techniques, allowing for the detection of a broad range of released chemical compounds. Polymer additives such as antioxidants and processing aids and their degradation products were found to be the source of most of the extracted compounds. The concentration of extractables ranged from parts-per-billion to parts-per-million under the applied extraction conditions. © PDA, Inc. 2014.

Terahertz artificial birefringence and tunable phase shifter based on dielectric metasurface with compound lattice.

PubMed

Ji, Yun-Yun; Fan, Fei; Chen, Meng; Yang, Lei; Chang, Sheng-Jiang

2017-05-15

A dielectric metasurface with line-square compound lattice structure has been fabricated and demonstrated in the terahertz (THz) regime by the THz time-domain spectroscopy and numerical simulation. A polarization dependent electromagnetically induced transparency (EIT) effect is achieved in this metasurface due to the mode coupling and interference between the resonance modes in line and square subunits of the metasurface. Accompany with the EIT effect, a large artificial birefringence effect between two orthogonal polarization states is also observed in this compound metasurface, of which birefringence is over 0.6. Furthermore, the liquid crystals are filled on the surface of this dielectric metasurface to fabricate an electrically tunable THz LC phase shifter. The experimental results show that its tunable phase shift under the biased electric field reaches 0.33π, 1.8 times higher than the bare silicon, which confirms the enhancement role of THz microstructure on the LC phase shift in the THz regime. The large birefringence phase shift of this compound metasurface and its LC tunable phase shifter will be of great significance for potential applications in THz polarization and phase devices.

Abnormal thermal expansion, multiple transitions, magnetocaloric effect, and electronic structure of Gd{sub 6}Co{sub 4.85}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jiliang; Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716; Zheng, Zhigang

2015-10-07

The structure of known Gd{sub 4}Co{sub 3} compound is re-determined as Gd{sub 6}Co{sub 4.85}, adopting the Gd{sub 6}Co{sub 1.67}Si{sub 3} structure type, which is characterized by two disorder Co sites filling the Gd octahedral and a short Gd-Gd distance within the octahedra. The compound shows uniaxial negative thermal expansion in paramagnetic state, significant negative expansion in ferromagnetic state, and positive expansion below ca. 140 K. It also exhibits large magnetocaloric effect, with an entropy change of −6.4 J kg{sup −1} K{sup −1} at 50 kOe. In the lattice of the compound, Co atoms at different sites show different spin states. It was confirmed by themore » X-ray photoelectron spectra and calculation of electronic structure and shed lights on the abnormal thermal expansion. The stability of such compound and the origin of its magnetism are also discussed based on measured and calculated electronic structures.« less

Shock Modifications of Organic Compounds in Carbonaceous Chondrite Parent Bodies

NASA Technical Reports Server (NTRS)

Cooper, George W.

1998-01-01

Impacts among asteroidal objects would have altered or destroyed pre-existing organic matter in both targets and projectiles to a greater or lesser degree depending upon impact velocities. To begin filling a knowledge gap on the shock metamorphism of organic compounds, we are studying the effects of shock impacts on selected classes of organic compounds utilizing laboratory shock facilities. Our approach is to subject mixtures of organic compounds, embedded in the matrix of the Murchison meteorite, to simulated hypervelocity impacts by firing them into targets at various pressures. The mixtures are then analyzed to determine the amount of each compound that survives as well as to determine if new compounds are being synthesized. The initial compounds added to the matrix (with the exception of thiosulfate). The sulfonic acids were chosen in part because they are relatively abundant in Murchison, relatively stable, and because they and the phosphonic acids are the first well-characterized homologous series of organic sulfur and phosphorus compounds identified in an extraterrestrial material. Experimental procedures were more fully described in the original proposal. A 20 mm gun, with its barrel extending into a vacuum chamber (10(exp -2) torr), was used to launch the projectile containing the sample at approx. 1.6 km/sec (3,600 mi/hr) into the target material. Maximum pressure of impact depend on target/projectile materials. The target was sufficiently thin to assure minimum pressure decay over the total sample thickness.

Analysis of a GC/MS thermal desorption system with simultaneous sniffing for determination of off-odor compounds and VOCs in fumes formed during extrusion coating of low-density polyethylene.

PubMed

Villberg, K; Veijanen, A

2001-03-01

A thermal desorption equipment introducing volatile organic compounds (VOCs) into the gas chromatographic/ mass spectrometric system (GC/MS) with simultaneous sniffing (SNIFF) is a suitable method for identifying the volatile organic off-odor compounds formed during the extrusion coating process of low-density polyethylene. Fumes emitted during the extrusion coating process of three different plastic materials were collected at two different temperatures (285 and 315 degrees C) from an outgoing pipe and near an extruder. The VOCs of fumes were analyzed by drawing a known volume of air through the adsorbent tube filled with a solid adsorbent (Tenax GR). The air samples were analyzed by using a special thermal desorption device and GC/MS determination. The simultaneous sniffing was carried out to detect off-odors and to assist in the identification of those compounds that contribute to tainting and smelling. The amounts of off-odor carbonyl compounds and the total content of the volatile organic compounds were determined. The most odorous compounds were identified as carboxylic acids while the majority of the volatile compounds were hydrocarbons. The detection and quantification of carboxylic acids were based on the characteristic ions of their mass spectra. The higher the extrusion temperature the more odors were detected. An important observation was that the total concentration of volatiles was dependent not only on the extrusion temperature but also on the plastic material.

Al-Si-Cu/TiN multilayer interconnection and Al-Ge reflow sputtering technologies for quarter-micron devices

NASA Astrophysics Data System (ADS)

Kikkawa, Takamaro; Kikuta, Kuniko

1993-05-01

Issues of interconnection technologies for quarter-micron devices are the reliability of metal lines with quarter-micron feature sizes and the formation of contact-hole-plugs with high aspect ratios. This paper describes a TiN/Al-Si-Cu/TiN/Al-Si-Cu/TiN/Ti multilayer conductor structure as a quarter-micron interconnection technology and aluminum-germanium (Al-Ge) reflow sputtering as a contact-hole filling technology. The TiN/Al-Si-Cu/TiN/Al-Si-Cu/TiN/Ti multilayer conductor structure could suppress stress-induced voiding and improve the electromigration mean-time to failure. These improvements are attributed to the fact that the grain boundaries for the Al-Si-Cu film and the interfaces between the Al-Si-Cu and the TiN films are strengthened by the rigid intermetallic compound, TiAl3. The Al-Ge alloy reflow sputtering is a candidate for contact- and via-hole filling technologies in terms of reducing fabrication costs. The Al-Ge reflow sputtering achieved low temperature contact hole filling at 300 degree(s)C. Contact holes with a diameter of 0.25 micrometers and aspect ratio of 4 could be filled. This is attributed to the low eutectic temperature for Al-Ge (424 degree(s)C) and the effect of thin polysilicon underlayer on the enhancement of Al-Ge reflow.

Analysis of speckle patterns in phase-contrast images of lung tissue

NASA Astrophysics Data System (ADS)

Kitchen, M. J.; Paganin, D.; Lewis, R. A.; Yagi, N.; Uesugi, K.

2005-08-01

Propagation-based phase-contrast images of mice lungs have been obtained at the SPring-8 synchrotron research facility. Such images exhibit a speckled intensity pattern that bears a superficial resemblance to alveolar structures. This speckle results from focussing effects as projected air-filled alveoli form aberrated compound refractive lenses. An appropriate phase-retrieval algorithm has been utilized to reconstruct the approximate projected lung tissue thickness from single-phase-contrast mice chest radiographs. The results show projected density variations across the lung, highlighting regions of low density corresponding to air-filled regions. Potentially, this offers a better method than conventional radiography for detecting lung diseases such as fibrosis, emphysema and cancer, though this has yet to be demonstrated. As such, the approach can assist in continuing studies of lung function utilizing propagation-based phase-contrast imaging.

Open access chemical probes for epigenetic targets

PubMed Central

Brown, Peter J; Müller, Susanne

2015-01-01

Background High attrition rates in drug discovery call for new approaches to improve target validation. Academia is filling gaps, but often lacks the experience and resources of the pharmaceutical industry resulting in poorly characterized tool compounds. Discussion The SGC has established an open access chemical probe consortium, currently encompassing ten pharmaceutical companies. One of its mandates is to create well-characterized inhibitors (chemical probes) for epigenetic targets to enable new biology and target validation for drug development. Conclusion Epigenetic probe compounds have proven to be very valuable and have not only spurred a plethora of novel biological findings, but also provided starting points for clinical trials. These probes have proven to be critical complementation to traditional genetic targeting strategies and provided sometimes surprising results. PMID:26397018

Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.

PubMed

Cox, Christopher D; Torrent, Maricel; Breslin, Michael J; Mariano, Brenda J; Whitman, David B; Coleman, Paul J; Buser, Carolyn A; Walsh, Eileen S; Hamilton, Kelly; Schaber, Michael D; Lobell, Robert B; Tao, Weikang; South, Vicki J; Kohl, Nancy E; Yan, Youwei; Kuo, Lawrence C; Prueksaritanont, Thomayant; Slaughter, Donald E; Li, Chunze; Mahan, Elizabeth; Lu, Bing; Hartman, George D

2006-06-15

Molecular modeling in combination with X-ray crystallographic information was employed to identify a region of the kinesin spindle protein (KSP) binding site not fully utilized by our first generation inhibitors. We discovered that by appending a propylamine substituent at the C5 carbon of a dihydropyrazole core, we could effectively fill this unoccupied region of space and engage in a hydrogen-bonding interaction with the enzyme backbone. This change led to a second generation compound with increased potency, a 400-fold enhancement in aqueous solubility at pH 4, and improved dog pharmacokinetics relative to the first generation compound.

Development of Fabrication Methods of Filler/Polymer Nanocomposites: With Focus on Simple Melt-Compounding-Based Approach without Surface Modification of Nanofillers

PubMed Central

Tanahashi, Mitsuru

2010-01-01

Many attempts have been made to fabricate various types of inorganic nanoparticle-filled polymers (filler/polymer nanocomposites) by a mechanical or chemical approach. However, these approaches require modification of the nanofiller surfaces and/or complicated polymerization reactions, making them unsuitable for industrial-scale production of the nanocomposites. The author and coworkers have proposed a simple melt-compounding method for the fabrication of silica/polymer nanocomposites, wherein silica nanoparticles without surface modification were dispersed through the breakdown of loose agglomerates of colloidal nano-silica spheres in a kneaded polymer melt. This review aims to discuss experimental techniques of the proposed method and its advantages over other developed methods.

Keeping Mars warm with new super greenhouse gases

PubMed Central

Gerstell, M. F.; Francisco, J. S.; Yung, Y. L.; Boxe, C.; Aaltonee, E. T.

2001-01-01

Our selection of new super greenhouse gases to fill a putative “window” in a future Martian atmosphere relies on quantum-mechanical calculations. Our study indicates that if Mars could somehow acquire an Earth-like atmospheric composition and surface pressure, then an Earth-like temperature could be sustained by a mixture of five to seven fluorine compounds. Martian mining requirements for replenishing the fluorine could be comparable to current terrestrial extraction. PMID:11226208

Electrophoretically active sol-gel processes to backfill, seal, and/or densify porous, flawed, and/or cracked coatings on electrically conductive material

DOEpatents

Panitz, Janda K.; Reed, Scott T.; Ashley, Carol S.; Neiser, Richard A.; Moffatt, William C.

1999-01-01

Electrophoretically active sol-gel processes to fill, seal, and/or density porous, flawed, and/or cracked coatings on electrically conductive substrates. Such coatings may be dielectrics, ceramics, or semiconductors and, by the present invention, may have deposited onto and into them sol-gel ceramic precursor compounds which are subsequently converted to sol-gel ceramics to yield composite materials with various tailored properties.

Analysis of ground penetrating radar data from the tunnel beneath the Temple of the Feathered Serpent in Teotihuacan, Mexico, using new multi-cross algorithms

NASA Astrophysics Data System (ADS)

López-Rodríguez, Flor; Velasco-Herrera, Víctor M.; Álvarez-Béjar, Román; Gómez-Chávez, Sergio; Gazzola, Julie

2016-11-01

The ground penetrating radar (GPR) -a non-invasive method based on the emission of electromagnetic waves and the reception of their reflections at the dielectric constant and electrical conductivity discontinuities of the materials surveyed- may be applied instead of the destructive and invasive methods used to find water in celestial bodies. As multichannel equipment is increasingly used, we developed two algorithms for multivariable wavelet analysis of GPR signals -multi-cross wavelet (MCW) and Fourier multi-cross function (FMC)- and applied them to analyze raw GPR traces of archeological subsurface strata. The traces were from the tunnel located beneath the Temple of the Feathered Serpent (The Citadel, Teotihuacan, Mexico), believed to represent the underworld, an outstanding region of the Mesoamerican mythology, home of telluric forces emanating from deities, where life was constantly created and recreated. GPR profiles obtained with 100 MHz antennas suggested the tunnel is 12-14 m deep and 100-120 m long with three chambers at its end, interpretations that were confirmed by excavations in 2014. Archeologists believe that due to the tunnel's sacredness and importance, one of the chambers may be the tomb of a ruler of the ancient city. The MCW and FMC algorithms determined the periods of subsurface strata of the tunnel. GPR traces inside-and-outside the tunnel/chamber, outside the tunnel/chamber and inside the tunnel/chamber analyzed with the MCW and filtered FMC algorithms determined the periods of the tunnel and chamber fillings, clay and matrix (limestone-clay compound). The tunnel filling period obtained by MCW analysis (14.37 ns) reflects the mixed limestone-clay compound of this stratum since its value is close to that of the period of the matrix (15.22 ns); periods of the chamber filling (11.40 ± 0.40 ns) and the matrix (11.40 ± 1.00 ns) were almost identical. FMC analysis of the tunnel obtained a period (5.08 ± 1.08 ns) close to that of the chamber (4.27 ± 0.82 ns), suggesting the tunnel and chamber are filled with similar materials. The use of both algorithms allows a deeper analysis since the similarities of the tunnel and chamber filling periods could not have been determined with the MCW algorithm alone. The successful application of the new multi-cross algorithms to archeological GPR data suggests they may also be used to search water and other resources in celestial bodies.

Nifedipine capsules may provide a viable alternative to oral powders for paediatric patients.

PubMed

Helin-Tanninen, M; Naaranlahti, T; Kontra, K; Savolainen, K

2007-02-01

To compare content uniformities between different sizes of extemporaneously compounded nifedipine oral powders and capsules, in order to find out if capsules could be used instead of oral powders as paediatric medications. Actual content and content uniformity of extemporaneously compounded 1-mg nifedipine oral powders and capsules were evaluated by a high performance liquid chromatographic assay. Capsules and powders were prepared by triturating 10-mg nifedipine tablets with different amounts of lactose or microcrystalline cellulose with a mortar and pestle using a standard geometric dilution technique. Oral powders were weighed individually and capsules were filled by a hand-operated capsule-filling machine. Four different sizes of powders (500, 300, 100 and 50 mg) and three different sizes of capsules (numbers 1, 3 and 4) were prepared. Ten oral powders and 10 capsules from each batch were randomly selected and individually assayed for nifedipine amount. The extemporaneously prepared nifedipine oral powders and capsules were within acceptable limits for content uniformity, as defined by the European Pharmacopoeia, but the results indicate that the loss of nifedipine during the preparation process may be considerable for both preparations. The concentration on nifedipine decreased while the total mass of the oral powder decreased. These results demonstrate that nifedipine oral powders can be replaced by capsules, whose contents are emptied for use, in paediatric medications. Compounding small capsules, such as size number 3 or 4, is acceptable when considering the average drug content. The total weight of the oral powder should be at least 300 mg. The preparation of nifedipine in all studied capsule sizes was safe with either lactose monohydrate or microcrystalline cellulose as excipients. Thus, emptied capsules seem to be a good choice for delivering a paediatric medication. The loss of nifedipine was considerable in oral powders with low total weight.

Results of tests of K5NA and a revised formulation of EPDM/cork patch material in MSFC Hot Gas Facility

NASA Technical Reports Server (NTRS)

Dean, W. G.

1982-01-01

During prelaunch procedures at Kennedy Space Center some of the EPDM Thermal Protection System material was damaged on the Solid Rocket Booster stiffener stubs. The preferred solution was to patch the damaged areas with a cork-filled epoxy patching compound. Before this was done, however, it was requested that this patching technique be checked out by testing it in the MSFC Hot Gas Facility. Two tests were run in the HFG in 1980. The results showed the patch material to be adequate. Since that time, the formulation of the cork-filled epoxy material has been changed. It became necessary to retest this concept to be sure that the new material is as good as or better than the original material. In addition to the revised formulation material, tests were also made using K5NA as the patch material. The objectives of the tests reported herein were to: (1) compare the thermal performance of the original and the new cork-filled epoxy formulations, and (2) compare the K5NA closeout material to these epoxy materials. Material specifications are also discussed.

Comparison and Analysis of Toxcast Data with In Vivo Data for ...

EPA Pesticide Factsheets

The ToxCast program has generated a great wealth of in vitro high throughput screening (HTS) data on a large number of compounds, providing a unique resource of information on the bioactivity of these compounds. However, analysis of these data are ongoing, and interpretation and use of the ToxCast data such as for safety assessment of food related compounds remains undetermined. To fill this gap, we conducted a case study of 2 food-related compounds to better understand the ToxCast data and its potential use in chemical safety assessment by comparison between ToxCast and traditional, in vivo toxicology data using the Risk21 approach. Risk21 is an exposure driven flexible risk assessment framework developed by ILSI HESI. Prior work (Karmaus et. al., 2016) looking at all food-relevant compounds in ToxCast showed that food contact substances had high bioactivity in ToxCast assays. To better understand these chemicals based on their indirect food use, exposure and availability of traditional toxicology data, two compounds, dibutyltin dichloride and sodium pyrithione, were selected from a list of the food contact substances with the greatest activity in ToxCast. Exposure and hazard data were compiled and analyzed for both compounds. Comparison between in vitro HTS and in vivo data for sodium pyrithione showed that concentrations that elicited bioactivity in ToxCast assays corresponded to low- and no- observed adverse effect doses in animals. For dibutyltin dichlori

Eu 3Ir 2In 15: A mixed-valent and vacancy-filled variant of the Sc 5Co 4Si 10 structure type with anomalous magnetic properties

DOE PAGES

Sarkar, Sumanta; Jana, Rajkumar; Siva, Ramesh; ...

2015-10-27

Here, a new compound, Eu 3Ir 2In 15 has been synthesized using indium as an active metal flux. The compound crystallizes in tetragonal P4/mbm space group with lattice parameters, a = 14.8580(4) Å, b = 14.8580(4) Å, c = 4.3901(2) Å. It was further characterized by SEM-EDX studies. The temperature dependent magnetic susceptibility suggests that Eu in this compound is exclusively in divalent state. The effective magnetic moment (μ eff) of this compound is 7.35 μ B/Eu ion with paramagnetic Curie temperature (θ p) of -28 K suggesting antiferromagnetic interaction. The mixed valent nature of Eu observed in magnetic measurementsmore » was confirmed by XANES measurements. The compound undergoes demagnetization at a low magnetic field (10 Oe), which is quite unusual for Eu based intermetallic compounds. Temperature dependent resistivity studies reveal that the compound is metallic in nature. A comparative study was made between Eu 3Ir 2In 15 and hypothetical vacancy variant Eu 5Ir 4In 10 which also crystallizes in the same crystal structure However our computational studies along with control experiments suggest that the latter is thermodynamically less feasible compared to the former and hence we proposed that it is highly unlikely that a RE 5T 4X 10 would exist with X as a group 13 elements.« less

Hydraulic fracturing to enhance the remediation of DNAPL in low permeability soils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murdoch, L.; Slack, B.

1996-08-01

Meager rates of fluid flow are a major obstacle to in situ remediation of low permeability soils. This paper describes methods designed to avoid that obstacle by creating fractures and filling them with sand to increase well discharge and change paths of fluid flow in soil. Gently dipping fractures 10 m in maximum dimension and 1 to 2 cm thick can be created in some contaminated soils at depths of a few in or greater. Hydraulic fractures can also be used to create electrically conductive layers or to deliver granules of chemically or biologically active compounds that will degrade contaminantsmore » in place. Benefits of applying hydraulic fractures to DNAPL recovery include rates of fluid recovery, enhancing upward gradients to improve hydrodynamic stabilization, forming flat-lying reactive curtains to intersect compounds moving downward, or improving the performance of electrokinetics intended to recover compounds dissolved in water. 30 refs., 7 figs., 1 tab.« less

The Ecological Role of Volatile and Soluble Secondary Metabolites Produced by Soil Bacteria.

PubMed

Tyc, Olaf; Song, Chunxu; Dickschat, Jeroen S; Vos, Michiel; Garbeva, Paolina

2017-04-01

The rich diversity of secondary metabolites produced by soil bacteria has been appreciated for over a century, and advances in chemical analysis and genome sequencing continue to greatly advance our understanding of this biochemical complexity. However, we are just at the beginning of understanding the physicochemical properties of bacterial metabolites, the factors that govern their production and ecological roles. Interspecific interactions and competitor sensing are among the main biotic factors affecting the production of bacterial secondary metabolites. Many soil bacteria produce both volatile and soluble compounds. In contrast to soluble compounds, volatile organic compounds can diffuse easily through air- and gas-filled pores in the soil and likely play an important role in long-distance microbial interactions. In this review we provide an overview of the most important soluble and volatile classes of secondary metabolites produced by soil bacteria, their ecological roles, and their possible synergistic effects. Copyright © 2016 Elsevier Ltd. All rights reserved.

Exposure Levels for Chemical Threat Compounds; Information to Facilitate Chemical Incident Response

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hauschild, Veronique; Watson, Annetta Paule

2013-01-01

Exposure Standards, Limits and Guidelines for Chemical Threat Compunds ABSTRACT Exposure criteria for chemical warfare (CW) agents and certain toxic industrial chemicals (TICs) used as CW agents (such as chlorine fill in an improvised explosive device) have been developed for protection of the civilian general public, civilian employees in chemical agent processing facilities and deployed military populations. In addition, compound-specific concentrations have been developed to serve as how clean is clean enough clearance criteria guiding facility recovery following chemical terrorist or other hazardous release events. Such criteria are also useful to verify compound absence, identify containment boundaries and expedite facilitymore » recovery following chemical threat release. There is no single right value or concentration appropriate for all chemical hazard control applications. It is acknowledged that locating and comparing the many sources of CW agent and TIC exposure criteria has not been previously well-defined. This paper summarizes many of these estimates and assembles critical documentation regarding their derivation and use.« less

Theoretical Modeling of (99)Tc NMR Chemical Shifts.

PubMed

Hall, Gabriel B; Andersen, Amity; Washton, Nancy M; Chatterjee, Sayandev; Levitskaia, Tatiana G

2016-09-06

Technetium-99 (Tc) displays a rich chemistry due to its wide range of accessible oxidation states (from -I to +VII) and ability to form coordination compounds. Determination of Tc speciation in complex mixtures is a major challenge, and (99)Tc nuclear magnetic resonance (NMR) spectroscopy is widely used to probe chemical environments of Tc in odd oxidation states. However, interpretation of (99)Tc NMR data is hindered by the lack of reference compounds. Density functional theory (DFT) calculations can help to fill this gap, but to date few computational studies have focused on (99)Tc NMR of compounds and complexes. This work evaluates the effectiveness of both pure generalized gradient approximation and their corresponding hybrid functionals, both with and without the inclusion of scalar relativistic effects, to model the (99)Tc NMR spectra of Tc(I) carbonyl compounds. With the exception of BLYP, which performed exceptionally well overall, hybrid functionals with inclusion of scalar relativistic effects are found to be necessary to accurately calculate (99)Tc NMR spectra. The computational method developed was used to tentatively assign an experimentally observed (99)Tc NMR peak at -1204 ppm to fac-Tc(CO)3(OH)3(2-). This study examines the effectiveness of DFT computations for interpretation of the (99)Tc NMR spectra of Tc(I) coordination compounds in high salt alkaline solutions.

Effectiveness of Flame Retardants in TufFoam.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abelow, Alexis Elizabeth; Nissen, April; Massey, Lee Taylor

An investigation of polyurethane foam filled with known flame retardant fillers including hydroxides, melamine, phosphate-containing compounds, and melamine phosphates was carried out to produce a low-cost material with high flame retardant efficiency. The impact of flame retardant fillers on the physical properties such a s composite foam density, glass transition temperature, storage modulus, and thermal expansion of composite foams was investigated with the goal of synthesizing a robust rigid foam with excellent flame retardant properties.

Electrophoretically active sol-gel processes to backfill, seal, and/or densify porous, flawed, and/or cracked coatings on electrically conductive material

DOEpatents

Panitz, J.K.; Reed, S.T.; Ashley, C.S.; Neiser, R.A.; Moffatt, W.C.

1999-07-20

Electrophoretically active sol-gel processes to fill, seal, and/or density porous, flawed, and/or cracked coatings on electrically conductive substrates. Such coatings may be dielectrics, ceramics, or semiconductors and, by the present invention, may have deposited onto and into them sol-gel ceramic precursor compounds which are subsequently converted to sol-gel ceramics to yield composite materials with various tailored properties. 6 figs.

Insurance for the compounding pharmacy business, part 2: what, when, and where.

PubMed

Baker, Kenneth R

2008-01-01

The practice of pharmacy was simpler in past years. Prior to the 1980s, pharmacists did not have to worry about "duty to warn" claims, lawsuits for failure to adequately perform a prospective drug review, or claims that the pharmacist failed to counsel the patient adequately. In those earlier days, if a pharmacist put the right tablet in the bottle with the correct directions, there would be no claim or lawsuit. Occasionally, pharmacists would make a medication error. Putting the wrong pill in the bottle or mistyping the directions could result in serious injury and a significant claim for damages, but the number of errors was in keeping with the lower volume of prescirptions filled, and claims were relatively few. Today, community pharmacies fill over three billion prescriptions annually. In keeping with that statistic, the number of claims against compounding pharmacists and pharmacies has, understandably, also increased. Not all insurance policies for pharmacy professional liability have kept up with the changes in pharmacy. With the divergence in pharmacy practices, coupled with the changes in pharmacists' duties and today's pharmacy law, the pharmacist must read and understand insurance policies to be sure they have adequate coverage for their professions. The information contained within this article is provided to help the pharmacy owners and pharmacists understand their needs and what to look for in their policies.

Efficient prediction designs for random fields.

PubMed

Müller, Werner G; Pronzato, Luc; Rendas, Joao; Waldl, Helmut

2015-03-01

For estimation and predictions of random fields, it is increasingly acknowledged that the kriging variance may be a poor representative of true uncertainty. Experimental designs based on more elaborate criteria that are appropriate for empirical kriging (EK) are then often non-space-filling and very costly to determine. In this paper, we investigate the possibility of using a compound criterion inspired by an equivalence theorem type relation to build designs quasi-optimal for the EK variance when space-filling designs become unsuitable. Two algorithms are proposed, one relying on stochastic optimization to explicitly identify the Pareto front, whereas the second uses the surrogate criteria as local heuristic to choose the points at which the (costly) true EK variance is effectively computed. We illustrate the performance of the algorithms presented on both a simple simulated example and a real oceanographic dataset. © 2014 The Authors. Applied Stochastic Models in Business and Industry published by John Wiley & Sons, Ltd.

Growth and band gap of the filled tetrahedral semiconductor LiMgN

NASA Astrophysics Data System (ADS)

Kuriyama, K.; Nagasawa, K.; Kushida, K.

2002-04-01

The cubic AlN-like compound, LiMgN, can be considered as a zinc blende-like (MgN) - lattice partially filled with He-like Li + interstitials. LiMgN was synthesized by direct reaction between N 2 and LiMg alloy at around 800°C for 8 h. Polycrystalline crystals are grown as cornflake-like shapes with a light yellow color and show the LiMgN-phase (the lattice constant a=4.955±0.005 Å) except for non-reactant LiMg and oxide (LiNO 3). The ordered structure between Li and Mg is not confirmed exactly by X-ray diffraction studies. The band gap of as-grown crystals evaluated using photoacoustic spectroscopy is 3.2 eV, which value is supported by an optical transmission spectrum. The band gap value of LiMgN is close to that of GaN (zinc blende, Eg=3.45 eV).

Study on influence of growth conditions on position and shape of crystal/melt interface of alkali lead halide crystals at Bridgman growth

NASA Astrophysics Data System (ADS)

Král, Robert

2012-12-01

Suitable conditions for growth of high quality single crystals of ternary alkali lead halides prepared by a Bridgman method were explored using direct observation of a crystal/melt interface when pulling an ampoule out of a furnace, deliberated striations' induction and measurement of a temperature field in the filled ampoule in the vertical Bridgman arrangement, as model compounds lead chloride and ternary rubidium lead bromide were used. By direct observation only position of the crystal/melt interface was markedly determined, while by induced striations both the position and the shape of the interface were visualized but their contrast had to be intensified by adding admixtures. Performed temperature measurements in the filled ampoule brought both a view of temperature field in the 3D radial symmetry and basic data for comparison of a real temperature field with those obtained by projected modeling.

Shape-Persistent, Sterically Crowded Star Mesogens: From Exceptional Columnar Dimer Stacks to Supermesogens.

PubMed

Lehmann, Matthias; Maier, Philipp

2015-08-10

Hexasubstituted C3 -symmetric benzenes with three oligophenylenevinylene (OPV) arms and three pyridyl or phenyl substituents are shape-persistent star mesogens that are sterically crowded in the center. Such molecular structures possess large void spaces between their arms, which have to be filled in condensed phases. For the neat materials, this is accomplished by an exceptional formation of dimers and short-range helical packing in columnar mesophases. The mesophase is thermodynamically stable for the pyridyl compound. Only this derivative forms filled star-shaped supermesogens in the presence of various carboxylic acids. The latter do not arrange as dimers, but as monomers along the columnar stacks. In this liquid crystal (LC) phase, the guests are completely enclosed by the hosts. Therefore, the host can be regarded as a new LC endoreceptor, which allows the design of columnar functional structures in the future. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Topologically non-trivial electronic and magnetic states in doped copper Kagome lattices

NASA Astrophysics Data System (ADS)

Guterding, Daniel; Jeschke, Harald O.; Valenti, Roser

We present a theoretical investigation of doped copper kagome materials based on natural minerals Herbertsmithite [ZnCu3(OH)6Cl2] and Barlowite[Cu4(OH)6FBr]. Using ab-initio density functional theory calculations we estimate the stability of the hypothetical compounds against structural distortions and analyze their electronic and magnetic properties. We find that materials based on Herbertsmithite present an ideal playground for investigating the interplay of non-trivial band-topology and strong electronic correlation effects. In particular, we propose candidates for the Quantum Spin Hall effect at filling 4/3 and the Quantum Anomalous Hall effect at filling 2/3. For the Barlowite system we point out a route to realize a Quantum Spin Liquid. This work was supported by Deutsche Forschungsgemeinschaft under Grant No. SFB/TR 49 and the National Science Foundation under Grant No. PHY11-25915.

Tensile, swelling and morphological properties of bentonite-filled acrylonitrile butadiene rubber composites

NASA Astrophysics Data System (ADS)

Lotfi, Muhamad Nadhli Amin; Ismail, Hanafi; Othman, Nadras

2017-10-01

Tensile, swelling and morphological properties of bentonite filled acrylonitrile butadiene rubber (NBR/Bt) composites were studied. The experiments were conducted at room temperature by using two rolled mill, universal testing machine (INSTRON), and American Standard Testing Method (ASTM) D471 for compounding, tensile testing, and swelling test, respectively. Results obtained indicated that a better tensile strength, elongation at break and tensile modulus were recorded as compared to the pure NBR particularly up to 90 phr of Bt loading. However, swelling (%) exhibited the opposite trend where the liquid uptake by the composites was indirectly proportional with the increasing of Bt loading. Scanning electron microscopy (SEM) used on the tensile fractured surface of the NBR/Bt composites have shown that the fillers were well embedded in the NBR matrix, for Bt loading up to 90 phr. The agglomeration of fillers occurred for Bt loading exceeding 90 phr.

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides

DOE PAGES

McGuire, Michael A.

2017-04-27

Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals. Interest in such materials is driven by the study of low dimensional physics and the design of functional heterostructures. Binary compounds with the compositions MX 2 and MX 3 where M is a metal cation and X is a halogen anion often form such structures. Magnetism can be incorporated by choosing a transition metal with a partially filled d-shell for M, enabling ferroic responses for enhancedmore » functionality. Here we give a brief overview of binary transition metal dihalides and trihalides, summarizing their crystallographic properties and long-range-ordered magnetic structures, focusing on those materials with layered crystal structures and partially filled d-shells required for combining low dimensionality and cleavability with magnetism.« less

New porous water ice metastable at atmospheric pressure obtained by emptying a hydrogen-filled ice

PubMed Central

del Rosso, Leonardo; Celli, Milva; Ulivi, Lorenzo

2016-01-01

The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, as in some cases they may be emptied, leaving a metastable hydrogen-bound water structure. We present here the first characterization of a new form of ice, obtained from the crystalline solid compound of water and molecular hydrogen called C0-structure filled ice. By means of Raman spectroscopy, we measure the hydrogen release at different temperatures and succeed in rapidly removing all the hydrogen molecules, obtaining a new form of ice (ice XVII). Its structure is determined by means of neutron diffraction measurements. Of paramount interest is that the emptied crystal can adsorb again hydrogen and release it repeatedly, showing a temperature-dependent hysteresis. PMID:27819265

Molded underfill (MUF) encapsulation for flip-chip package: A numerical investigation

NASA Astrophysics Data System (ADS)

Azmi, M. A.; Abdullah, M. K.; Abdullah, M. Z.; Ariff, Z. M.; Saad, Abdullah Aziz; Hamid, M. F.; Ismail, M. A.

2017-07-01

This paper presents the numerical simulation of epoxy molding compound (EMC) filling in multi flip-chip packages during encapsulation process. The empty and a group flip chip packages were considered in the mold cavity in order to study the flow profile of the EMC. SOLIDWORKS software was used for three-dimensional modeling and it was incorporated into fluid analysis software namely as ANSYS FLUENT. The volume of fluid (VOF) technique was used for capturing the flow front profiles and Power Law model was applied for its rheology model. The numerical result are compared and discussed with previous experimental and it was shown a good conformity for model validation. The prediction of flow front was observed and analyzed at different filling time. The possibility and visual of void formation in the package is captured and the number of flip-chip is one factor that contributed to the void formation.

Structure development in melt processing isotactic polypropylene, polypropylene blends/compounds and dynamically vulcanized polyolefin TPEs

NASA Astrophysics Data System (ADS)

Yu, Yishan

The influence of various fillers, nucleating agents and ethylene propylene diene terpolymer (EPDM) additive on crystalline modification (alpha-, beta- and smectic forms) and crystalline orientation of polypropylene in die extrudates, melt spun filaments, thick rods, blow molded bottles and injection molded parts of isotactic polypropylene (PP), its blends/compounds and dynamically vulcanized polypropylene thermoplastic elastomers (TPEs) were experimentally studied under a range of cooling and processing conditions. The phenomena of crystallization, polymorphism and orientation in processing of both thin and thick samples (filaments, rods, bottles and injection molded parts) were simulated through transport laws incorporating polymer crystallization kinetics. Continuous cooling transformation (CCT) curves for the various material systems investigated were developed under quiescent and uniaxial stress conditions. We applied experimental data on polymorphism of thin sections to predict crystalline structure variation in thick parts. The predictions were consistent with experiments. For filaments, the polypropylene crystalline orientation-spinline stress relationship is generally similar for the neat PP, blends/compounds and TPEs. However, the blends and TPEs have much lower birefringence apparently due to a lack of orientation in the rubber phase. It was shown that the polypropylene contribution to the birefringence for the neat PP and its blends is the same at the same spinline stress. For bottles, the inflation pressures used have little effect on orientation of either polypropylene crystals or disc-shaped talc filler. The talc discs are highly oriented parallel to the bottle surface. For the bottles without talc, the orientation of polypropylene crystallographic axes are low. The polypropylene crystallographic b-axes in the talc filled bottles are more highly oriented. For injection molded parts, it was found that a low orientation layer exists between the part surface and an intermediate highly oriented layer in the parts of neat PP and its blends/compounds. The thickness of this layer increases as the injection pressure decreases. This layer was not formed in the TPE parts. This would seem to be associated with the TPEs exhibiting a yield stress in shear flow and not exhibiting fountain flow in mold filling. For all parts studied, the orientation characteristics of polypropylene crystallographic axes in the highly oriented layer are similar from sample to sample. The strong orientation of the c-axis parallel to the machine direction and the b-axis perpendicular to the machine direction are observed in the highly oriented layer. The talc discs in both the highly oriented layer and the intermediate position are highly oriented parallel to the part face due to melt flow. At intermediate position in the talc-filled parts, the polypropylene crystallographic (040) planes prefer to align themselves parallel to the part surface but are not so well oriented when the talc is absent.

[Morphine-antiemetics mixtures for continuous subcutaneous infusion in terminal cancer].

PubMed

Ottesen, S; Monrad, L

1992-05-30

Simultaneous pain, nausea and vomiting are not uncommon in terminal suffering requiring treatment with various compounds of analgesics and antiemetics. At Baerum Hospital the pump reservoirs for continuous, subcutaneous drug delivery are routinely filled by the hospital pharmacist. We examined the physico-chemical stability of various concentrations of mixtures of morphine-metoclopramide and morphine-metoclopramide-haloperidol at 25 degrees C. We found good stability for at least seven days. Addition of haloperidol seems to reduce stability. Plain morphine-haloperidol solutions are unstable. Split products were not found in any of the mixtures. We also examined the osmolality of current clinical compounds, focusing on local irritant effect at the infusion site. All solutions except for one with a high concentration of haloperidol were found to be close to isoosmolarl.

Purine derivatives as potent Bruton’s tyrosine kinase (BTK) inhibitors for autoimmune diseases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Qing; Tebben, Andrew; Dyckman, Alaric J.

Investigation of various heterocyclic core isosteres of imidazopyrazines 1 & 2 yielded purine derivatives 3 & 8 as potent and selective BTK inhibitors. Subsequent SAR studies of the purine series led to the discovery of 20 as a leading compound. Compound 20 is very selective when screened against a panel of 400 kinases and is a potent inhibitor in cellular assays of human B cell function including B-Cell proliferation and CD86 cell surface expression and exhibited in vivo efficacy in a mouse PCA model. Its X-ray co-crystal structure with BTK shows that the high selectivity is gained from filling amore » BTK specific lipophilic pocket. However, physical and ADME properties leading to low oral exposure hindered further development.« less

Crystal structure of κ-Ag2Mg5

NASA Astrophysics Data System (ADS)

Castro, Facundo J.; Primo, Gastón A.; Urretavizcaya, Guillermina

2018-02-01

The structure of κ-Ag2Mg5 has been refined based on X-ray powder diffraction measurements (Rwp = 0.083). The compound has been prepared by combining mechanical alloying techniques and thermal treatments. The intermetallic presents the prototypical structure of Co2Al5, an hexagonal crystal with the symmetries of space group P63/mmc, and belongs to the family of kappa-phase structure compounds. The unit cell dimensions are a=8.630(1) Å and c=8.914(1) Å. Five crystallographically independent sites are occupied, Wyckoff positions 12k, 6h and 2a are filled with Mg, another 6h site is occupied with Ag, and the 2c site presents mixed Ag/Mg occupancy. The crystal chemistry of the structure and bonding are briefly discussed in the paper.

Towards development of lignin reinforced elastomeric compounds with reduced energy dissipation

NASA Astrophysics Data System (ADS)

Bahl, Kushal

This research deals with development of lignin as reinforcing filler for elastomeric compounds. Lignins are naturally abundant and cost competitive wood derivatives possessing strong mechanical properties and offering reactive functional groups on their surfaces. The presence of the functional groups imparts polarity to the lignin molecules and makes them incompatible with non-polar elastomers. Also, the large particle size of lignin does not produce desired mechanical reinforcement. The present study deals with solving the outstanding issues associated with the use of lignin as fillers for polymeric compounds. In addition, the work specifically focuses on producing rubber compounds with reduced energy dissipation via partial replacement of carbon black with lignin. The first part of this study is devoted to suppression of the polarity of lignin and achievement of compatibility with rubber matrix via modification of lignosulfonates (LS) with cyclohexylamine (CA). CA reduces the polarity of lignin via interactions originating from proton transfer and hydrogen bonding. X-ray Photoelectron Spectroscopy (XPS) confirms the attachment of CA on the surfaces of lignin. The mechanical properties of rubber compounds increase substantially along with improvement in cure properties and increase in crosslink density in the presence of LS particles modified with CA. The tensile strength and storage modulus show an increase by 45% and 41% respectively. The values of the 100% modulus and elongation at break also improve by 35% and 60% respectively. The second part of this study exploits the non-covalent interactions between lignin and carbon black (CB) for the design of novel hybrid filler particles exhibiting lower energy loss in rubber compounds. The hybrid fillers offer unique morphology consisting of coating layers of lignin on carbon black particle aggregates. It is found that such coating layers are formed due to pi-pi interactions between lignin and carbon black. Raman spectroscopy and 1H spin-lattice relaxation times confirm pi-pi interactions. The hybrid fillers offer reduction of networking of carbon black particles and viscoelastic dissipation in rubber compounds without sacrificing the mechanical performance. The third part of this study evaluates the performance of polybutadiene- g-polypentafluorostyrene (PB-g-PPFS) as a coupling agent for promotion of interactions between lignin and rubber and to achieve better overall reinforcing performance. The PB domains of PB-g-PPFS are compatible with styrene-butadiene rubber (SBR) while the PPFS segments engage in arene-perfluoroarene interactions with lignin. These interactions are confirmed via UV-vis spectroscopy data. The efficacy of PB-g-PPFS as a coupling agent is evaluated for compounds filled with lignin and lignin/carbon black hybrid fillers. The results show that the addition of PB-g-PPFS improves the tensile strength by 33% and reduces the viscoelastic loss in filled SBR compounds by improving filler dispersion. The results presented in this thesis demonstrate that the approaches of surface modification, exploitation of non-covalent interactions, and the use of coupling agents are effective in solving the impending issues associated with the use of lignin, the second most abundant bio-derived material, as effective reinforcing filler for polymer compounds.

Material flow data for numerical simulation of powder injection molding

NASA Astrophysics Data System (ADS)

Duretek, I.; Holzer, C.

2017-01-01

The powder injection molding (PIM) process is a cost efficient and important net-shape manufacturing process that is not completely understood. For the application of simulation programs for the powder injection molding process, apart from suitable physical models, exact material data and in particular knowledge of the flow behavior are essential in order to get precise numerical results. The flow processes of highly filled polymers are complex. Occurring effects are very hard to separate, like shear flow with yield stress, wall slip, elastic effects, etc. Furthermore, the occurrence of phase separation due to the multi-phase composition of compounds is quite probable. In this work, the flow behavior of a 316L stainless steel feedstock for powder injection molding was investigated. Additionally, the influence of pre-shearing on the flow behavior of PIM-feedstocks under practical conditions was examined and evaluated by a special PIM injection molding machine rheometer. In order to have a better understanding of key factors of PIM during the injection step, 3D non-isothermal numerical simulations were conducted with a commercial injection molding simulation software using experimental feedstock properties. The simulation results were compared with the experimental results. The mold filling studies amply illustrate the effect of mold temperature on the filling behavior during the mold filling stage. Moreover, the rheological measurements showed that at low shear rates no zero shear viscosity was observed, but instead the viscosity further increased strongly. This flow behavior could be described with the Cross-WLF approach with Herschel-Bulkley extension very well.

Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors.

PubMed

Selvaraj, Chandrabose; Omer, Ankur; Singh, Poonam; Singh, Sanjeev Kumar

2015-01-01

Retroviruses HIV-1 and HTLV-1 are chiefly considered to be the most dangerous pathogens in Homo sapiens. These two viruses have structurally unique protease (PR) enzymes, which are having common function of its replication mechanism. Though HIV PR drugs failed to inhibit HTLV-1 infections, they emphatically emphasise the need for designing new lead compounds against HTLV-1 PR. Therefore, we tried to understand the binding level interactions through the charge environment present in both ligand and protein active sites. The domino effect illustrates that libraries of purvalanol-A are attuned to fill allosteric binding site of HTLV-1 PR through molecular recognition and shows proper binding of ligand pharmacophoric features in receptor contours. Our screening evaluates seven compounds from purvalanol-A libraries, and these compounds' pharmacophore searches for an appropriate place in the binding site and it places well according to respective receptor contour surfaces. Thus our result provides a platform for the progress of more effective compounds, which are better in free energy calculation, molecular docking, ADME and molecular dynamics studies. Finally, this research provided novel chemical scaffolds for HTLV-1 drug discovery.

Composition of dissolved organic matter in groundwater

NASA Astrophysics Data System (ADS)

Longnecker, Krista; Kujawinski, Elizabeth B.

2011-05-01

Groundwater constitutes a globally important source of freshwater for drinking water and other agricultural and industrial purposes, and is a prominent source of freshwater flowing into the coastal ocean. Therefore, understanding the chemical components of groundwater is relevant to both coastal and inland communities. We used electrospray ionization coupled with Fourier-transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) to examine dissolved organic compounds in groundwater prior to and after passage through a sediment-filled column containing microorganisms. The data revealed that an unexpectedly high proportion of organic compounds contained nitrogen and sulfur, possibly due to transport of surface waters from septic systems and rain events. We matched 292 chemical features, based on measured mass:charge ( m/z) values, to compounds stored in the Kyoto Encyclopedia of Genes and Genomes (KEGG). A subset of these compounds (88) had only one structural isomer in KEGG, thus supporting tentative identification. Most identified elemental formulas were linked with metabolic pathways that produce polyketides or with secondary metabolites produced by plants. The presence of polyketides in groundwater is notable because of their anti-bacterial and anti-cancer properties. However, their relative abundance must be quantified with appropriate analyses to assess any implications for public health.

Air filters from HVAC systems as possible source of volatile organic compounds (VOC) - laboratory and field assays

NASA Astrophysics Data System (ADS)

Schleibinger, Hans; Rüden, Henning

The emission of volatile organic compounds (VOC) from air filters of HVAC systems was to be evaluated. In a first study carbonyl compounds (14 aldehydes and two ketones) were measured by reacting them with 2,4-dinitrophenylhydrazine (DNPH). Analysis was done by HPLC and UV detection. In laboratory experiments pieces of used and unused HVAC filters were incubated in test chambers. Filters to be investigated were taken from a filter bank of a large HVAC system in the centre of Berlin. First results show that - among those compounds - formaldehyde and acetone were found in higher concentrations in the test chambers filled with used filters in comparison to those with unused filters. Parallel field measurements were carried out at the prefilter and main filter banks of the two HVAC systems. Here measurements were carried out simultaneously before and after the filters to investigate whether those aldehydes or ketones arise from the filter material on site. Formaldehyde and acetone significantly increased in concentration after the filters of one HVAC system. In parallel experiments microorganisms were proved to be able to survive on air filters. Therefore, a possible source of formaldehyde and acetone might be microbes.

Determination of blood concentrations of main active compounds in Zi-Cao-Cheng-Qi decoction and their total plasma protein binding rates based on hollow fiber liquid phase microextraction coupled with high performance liquid chromatography.

PubMed

Li, Miaomiao; Chen, Xuan; Hu, Shuang; Wang, Runqin; Peng, Xiaoli; Bai, Xiaohong

2018-01-01

Oil-in-salt hollow fiber liquid phase microextraction coupled with high performance liquid chromatography ultraviolet detection (HPLC-UV) was developed for determination of the blood concentrations of the main active compounds, hesperidin, honokiol, shikonin, magnolol, emodin and β,β'-dimethylacrylshikonin, after oral administration of Zi-Cao-Cheng-Qi decoction (ZCCQD) and their total plasma protein binding rates. In the procedure, a hollow fiber segment was immersed in organic solvent to fill the solvent in the fiber lumen and wall pore, and then the fiber was immersed into sodium chloride solution to cover a thin salt membrane on the fiber wall pore filling organic solvent. Various factors affecting the procedure, such as extraction solvent, sample phase pH, stirring rate, extraction time, NaCl concentration and fiber immersion time in the NaCl solution, were optimized. Under the optimum conditions, good linearities (r 2 ≥0.9905), low limits of detection (0.7-2.5ng/mL) or quantitation (1.2-12ng/mL), satisfactory precision (2.6%-12.8%) and accuracy (81.0%-114.2%) of this method, were observed. The results showed that, after oral administration of a 25g/kg dose, (1) the blood concentrations (at 0.5h) of hesperidin, honokiol, shikonin, magnolol, emodin and β,β'-dimethylacrylshikonin were 0.45, 0.40, 0.48, 0.74, 0.11 and 1.11μg/mL, respectively; (2) the total plasma protein binding rates of the six active compounds were 42.0% (hesperidin), 71.8% (honokiol), 64.6% (shikonin), 77.7% (magnolol), 75.3% (emodin) and 75.7% (β,β'-dimethylacrylshikonin), respectively. The proposed procedure coupled with HPLC shows obvious advantages, such as low solvent consumption, simple operation, high sensitivity and strong purifying and can be used for the determination of both the blood concentrations and total plasma protein binding rates of active compounds in traditional Chinese medicine. Copyright © 2017 Elsevier B.V. All rights reserved.

Proceedings of the International Wire and Cable Symposium (29th) Held at Cherry Hill, New Jersey on November 18, 19 and 20, 1980.

DTIC Science & Technology

1980-11-01

Comunicaciones , S.A. Elizabeth, NJ Zaragoza, SPAIN Ilmercable Corporation Cabot Corporation El Dorado, Arkansas Boston, MA American Hoechst Corporation...FILLING RELATIONSHIP TO TRANSMISSION, V. Abadia, J. Z. COMPOUND, D. M. Mitchell, R. Sabia, Bell Lab- Avalos, Cables de Comunicaciones , S. A., Zaragoza...RESISTANCE PROBLEMS AND ITS RELATIONSHIP TO TRANSMISSION V. Abadia and J.Z. Avalos CABLES DE COMUNICACIONES , S,A, ABSTRACT TABLE I A good number of

Ukraine After the Orange Revolution: Can It Complete Military Transformation and Join the U.S.-Led War on Terrorism?

DTIC Science & Technology

2006-10-01

podolaty!” The rhythmic chant spread through the crowd of hundreds of thousands that filled Kiev’s Independence Square on the evening of November 22... analysis of official documents.15 By means of a case study of the attack by Al Sadr forces on the Coalition Provisional Authority (CPA) compound in Wasit...to raise social benefits, pensions, and wages, but its administrative methods have affected business, the investment climate , and economic growth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walker, J.M.

The physical properties: mechanical, electrical, and thermal of a general purpose epoxy potting compound, filled with either glass microspheres, aluminum oxide or beta-eucryptite and catalyzed with either an aliphatic amine, a liquid aromatic amine eutectic blend, or a liquid anhydride are discussed. The properties of a CTBN modified epoxy are also included. Twelve formulation-cure cycle combinations were chosen for evaluation. The temperature dependent properties from -65/sup 0/ to 400/sup 0/F (-54/sup 0/ to 204/sup 0/C) for the 12 combinations are given.

Supervised de novo reconstruction of metabolic pathways from metabolome-scale compound sets

PubMed Central

Kotera, Masaaki; Tabei, Yasuo; Yamanishi, Yoshihiro; Tokimatsu, Toshiaki; Goto, Susumu

2013-01-01

Motivation: The metabolic pathway is an important biochemical reaction network involving enzymatic reactions among chemical compounds. However, it is assumed that a large number of metabolic pathways remain unknown, and many reactions are still missing even in known pathways. Therefore, the most important challenge in metabolomics is the automated de novo reconstruction of metabolic pathways, which includes the elucidation of previously unknown reactions to bridge the metabolic gaps. Results: In this article, we develop a novel method to reconstruct metabolic pathways from a large compound set in the reaction-filling framework. We define feature vectors representing the chemical transformation patterns of compound–compound pairs in enzymatic reactions using chemical fingerprints. We apply a sparsity-induced classifier to learn what we refer to as ‘enzymatic-reaction likeness’, i.e. whether compound pairs are possibly converted to each other by enzymatic reactions. The originality of our method lies in the search for potential reactions among many compounds at a time, in the extraction of reaction-related chemical transformation patterns and in the large-scale applicability owing to the computational efficiency. In the results, we demonstrate the usefulness of our proposed method on the de novo reconstruction of 134 metabolic pathways in Kyoto Encyclopedia of Genes and Genomes (KEGG). Our comprehensively predicted reaction networks of 15 698 compounds enable us to suggest many potential pathways and to increase research productivity in metabolomics. Availability: Softwares are available on request. Supplementary material are available at http://web.kuicr.kyoto-u.ac.jp/supp/kot/ismb2013/. Contact: goto@kuicr.kyoto-u.ac.jp PMID:23812977

Bifunctional 3D porous Cu(I) metal-organic framework with gas sorption and luminescent properties

NASA Astrophysics Data System (ADS)

Xing, Guang'en; Zhang, Yan; Cao, Xiulian

2017-10-01

A new Cu(I) metal-organic framework, namely [Cu(L)]2n·n(H2O) (1 HL = 5-(4-Pyridyl)-1H-tetrazole), has been successfully synthesized via the solvothermal reactions of CuI and 5-(4-Pyridyl)-1H-tetrazole ligand, and further characterized by elemental analysis, powder X-ray diffraction analysis, thermal analysis and single crystal X-ray structural analysis. The L- ligand displays a μ4-N2, N3, N4, N5 coordination mode bridging Cu(I) ions into a 3D porous framework with the opened 1D channels filled by the lattice water molecules. Gas sorption investigations indicated that compound 1 can selectively adsorb CO2 over N2 at 298 K, and luminescent properties investigations revealed that compound 1 features luminescent sensing function for nitrobenzene.

Evaluation of the Effect of Silicone Contamination on Various Bond Systems and the Feasibility of Removing the Contamination

NASA Technical Reports Server (NTRS)

Stanley, Stephanie D.

2008-01-01

Silicone is a contaminant that can cause catastrophic failure of a bond system depending on the materials and processes used to fabricate the bond system, Unfortunately, more and more materials are fabricated using silicone. The purpose of this testing was to evaluate which bond systems are sensitive to silicone contamination and whether or not a cleaning process could be utilized to remove the silicone to bring the bond system performance back to baseline. Due to the extensive nature of the testing attempts will be made to generalize the understanding within classes of substrates, bond systems, and surface preparation and cleaning methods. This study was done by contaminating various meta! (steel, inconel, and aluminum), phenolic (carbon cloth phenolic and glass cloth phenolic), and rubber (natural rubber, asbestos-silicone dioxide filled natural butyldiene rubber, silica-filled ethylene propylenediene monomer, and carbon-filled ethylene propylenediene monomer) substrates which were then bonded using various adhesives and coatings (epoxy-based adhesives, paints, ablative compounds, and Chemlok adhesives) to determine the effect silicone contamination has on a given bond system's performance. The test configurations depended on the bond system being evaluated. The study also evaluated the feasibility of removing the silicone contamination by cleaning the contaminated substrate prior to bonding. The cleaning processes also varied depending on bond system.

Novel naproxen/esomeprazole magnesium compound pellets based on acid-independent mechanism: in vitro and in vivo evaluation.

PubMed

Lu, Jing; Kan, Shuling; Zhao, Yi; Zhang, Wenli; Liu, Jianping

2016-09-01

The purpose of this study was to develop the novel naproxen/esomeprazole magnesium compound pellets (novel-NAP/EMZ) depending on EMZ acid-independent mechanism which has been proved to be predominate in the mechanism of co-therapy with nonsteroidal anti-inflammatory drug. The novel-NAP/EMZ compound pellets, composed of NAP colon-specific pellets (NAP-CSPs) and EMZ modified-release pellets (EMZ-MRPs), were prepared by fluid-bed coating technology with desired in vitro release profiles. The resulting pellets were filled into hard gelatin capsules for in vivo evaluation in rats and compared with the reference compound pellets, consisted of NAP enteric-coated pellets (NAP-ECPs) and EMZ immediate-release pellets (EMZ-IRPs). The reference compound pellets were prepared simulating the drug delivery system of VIMOVO(®). In vivo pharmacokinetics, EMZ-MRPs had significantly larger AUC0-t (p < 0.01), 1.67 times more than that of EMZ-IRPs, and prolonged mean residence time (7.55 ± 0.12 h) than that of IRPs (1.46 ± 0.39 h). NAP-CSPs and NAP-ECPs showed similar AUC0-t. Compared to the reference compound pellets, the novel-NAP/EMZ compound pellets did not show distinct differences in histological mucosal morphology. However, biochemical tests exhibited enhanced total antioxidant capacity, increased nitric oxide content and reduced malondialdehyde level for novel-NAP/EMZ compound pellets, indicating that the acid-independent action took effect. The gastric pH values of novel-NAP/EMZ compound pellets were at a low and stable level, which could ensure normal physiological range of human gastric pH. As a result, the novel-NAP/EMZ compound pellets may be a more suitable formulation with potential advantages by improving bioavailability of drug and further reducing undesirable gastrointestinal damages.

Effect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24).

PubMed

Xue, Dong; Myles, Charles W; Higgins, Craig

2016-08-11

Type II clathrates are interesting due to their potential thermoelectric applications. Powdered X-ray diffraction (XRD) data and density functional calculations for Na x Si 136 found a lattice contraction as x increases for 0 < x < 8 and an expansion as x increases for x > 8. This is explained by XRD data that shows that as x increases, the Si 28 cages are filled first for x < 8 and the Si 20 cages are then filled for x > 8. Motivated by this work, here we report the results of first-principles calculations of the structural and vibrational properties of the Type II clathrate compounds A x Si 136 , A x Ge 136 , and A x Sn 136 . We present results for the variation of the lattice constants, bulk moduli, and other structural parameters with x. These are contrasted for the Si, Ge, and Sn compounds and for guests A = Na, K, Rb, and Cs. We also present calculated results of phonon dispersion relations for Na₄Si 136 , Na₄Ge 136 , and Na₄Sn 136 and we compare these for the three materials. Finally, we present calculated results for the elastic constants in Na x Si 136 , Na x Ge 136 , and Na x Sn 136 for x = 4 and 8. These are compared for the three hosts, as well as for the two compositions.

Biodegradation of bilge water: Batch test under anaerobic and aerobic conditions and performance of three pilot aerobic Moving Bed Biofilm Reactors (MBBRs) at different filling fractions.

PubMed

Vyrides, Ioannis; Drakou, Efi-Maria; Ioannou, Stavros; Michael, Fotoula; Gatidou, Georgia; Stasinakis, Athanasios S

2018-07-01

The bilge water that is stored at the bottom of the ships is saline and greasy wastewater with a high Chemical Oxygen Demand (COD) fluctuations (2-12 g COD L -1 ). The aim of this study was to examine at a laboratory scale the biodegradation of bilge water using first anaerobic granular sludge followed by aerobic microbial consortium (consisted of 5 strains) and vice versa and then based on this to implement a pilot scale study. Batch results showed that granular sludge and aerobic consortium can remove up to 28% of COD in 13 days and 65% of COD removal in 4 days, respectively. The post treatment of anaerobic and aerobic effluent with aerobic consortium and granular sludge resulted in further 35% and 5% COD removal, respectively. The addition of glycine betaine or nitrates to the aerobic consortium did not enhance significantly its ability to remove COD from bilge water. The aerobic microbial consortium was inoculated in 3 pilot (200 L) Moving Bed Biofilm Reactors (MBBRs) under filling fractions of 10%, 20% and 40% and treated real bilge water for 165 days under 36 h HRT. The MBBR with a filling fraction of 40% resulted in the highest COD decrease (60%) compared to the operation of the MBBRs with a filling fraction of 10% and 20%. GC-MS analysis on 165 day pointed out the main organic compounds presence in the influent and in the MBBR (10% filling fraction) effluent. Copyright © 2018 Elsevier Ltd. All rights reserved.

Using semipermeable membrane devices (SPMDs) to estimate bioconcentration potential of petroleum additives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crecelius, E.A.; Rausina, G.A.; Biggs, W.R.

1995-12-31

Lubricant additives can be released into the environment during transport, usage, or improper disposal. Therefore, it is necessary to evaluate these substances for their potential to cause adverse environmental effects. Because lubricant additives tend to be large molecular size hydrophobic substances with very limited water solubility, they could possibly bioconcentrate if released into the environment. A test was developed using SPMD technology to assess the bioconcentration potential of lubricant additives. SPMDs are low-density polyethylene tubing with an effective pore size of 600 daltons, similar to that of cellular membranes. SPMDs filled with triolein, the predominant lipid in fish, function asmore » model fish or mollusks, with selective membranes and lipid reservoirs to concentrate organic compounds from water. Using the SPMD test system, bioconcentration factors were determined for a poly alpha olefin (PAO) base stock and lubricant additive compounds that represent three additive use categories. The SPMD test system was validated using a radiocarbon-labeled calcium detergent lubricant additive in side-by-side exposures to SPMDs and aquatic organisms. Radiocarbon-labeled pyrene was used as a reference compound in the tests.« less

Theoretical Modeling of 99 Tc NMR Chemical Shifts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hall, Gabriel B.; Andersen, Amity; Washton, Nancy M.

Technetium (Tc) displays a rich chemistry due to the wide range of oxidation states (from -I to +VII) and ability to form coordination compounds. Determination of Tc speciation in complex mixtures is a major challenge, and 99Tc NMR spec-troscopy is widely used to probe chemical environments of Tc in odd oxidation states. However interpretation of the 99Tc NMR data is hindered by the lack of reference compounds. DFT computations can help fill this gap, but to date few com-putational studies have focused on 99Tc NMR of compounds and complexes. This work systematically evaluates the inclu-sion small percentages of Hartree-Fock exchangemore » correlation and relativistic effects in DFT computations to support in-terpretation of the 99Tc NMR spectra. Hybrid functionals are found to perform better than their pure GGA counterparts, and non-relativistic calculations have been found to generally show a lower mean absolute deviation from experiment. Overall non-relativistic PBE0 and B3PW91 calculations are found to most accurately predict 99Tc NMR chemical shifts.« less

Design, synthesis and multitarget biological profiling of second-generation anti-Alzheimer rhein-huprine hybrids.

PubMed

Pérez-Areales, Francisco Javier; Betari, Nibal; Viayna, Antonio; Pont, Caterina; Espargaró, Alba; Bartolini, Manuela; De Simone, Angela; Rinaldi Alvarenga, José Fernando; Pérez, Belén; Sabate, Raimon; Lamuela-Raventós, Rosa Maria; Andrisano, Vincenza; Luque, Francisco Javier; Muñoz-Torrero, Diego

2017-06-01

Simultaneous modulation of several key targets of the pathological network of Alzheimer's disease (AD) is being increasingly pursued as a promising option to fill the critical gap of efficacious drugs against this condition. A short series of compounds purported to hit multiple targets of relevance in AD has been designed, on the basis of their distinct basicities estimated from high-level quantum mechanical computations, synthesized, and subjected to assays of inhibition of cholinesterases, BACE-1, and Aβ42 and tau aggregation, of antioxidant activity, and of brain permeation. Using, as a template, a lead rhein-huprine hybrid with an interesting multitarget profile, we have developed second-generation compounds, designed by the modification of the huprine aromatic ring. Replacement by [1,8]-naphthyridine or thieno[3,2-e]pyridine systems resulted in decreased, although still potent, acetylcholinesterase or BACE-1 inhibitory activities, which are more balanced relative to their Aβ42 and tau antiaggregating and antioxidant activities. Second-generation naphthyridine- and thienopyridine-based rhein-huprine hybrids emerge as interesting brain permeable compounds that hit several crucial pathogenic factors of AD.

Measurement of Passive Uptake Rates for Volatile Organic Compounds on Commercial Thermal Desorption Tubes and the Effect of Ozone on Sampling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maddalena, Randy; Parra, Amanda; Russell, Marion

Diffusive or passive sampling methods using commercially filled axial-sampling thermal desorption tubes are widely used for measuring volatile organic compounds (VOCs) in air. The passive sampling method provides a robust, cost effective way to measure air quality with time-averaged concentrations spanning up to a week or more. Sampling rates for VOCs can be calculated using tube geometry and Fick’s Law for ideal diffusion behavior or measured experimentally. There is evidence that uptake rates deviate from ideal and may not be constant over time. Therefore, experimentally measured sampling rates are preferred. In this project, a calibration chamber with a continuous stirredmore » tank reactor design and constant VOC source was combined with active sampling to generate a controlled dynamic calibration environment for passive samplers. The chamber air was augmented with a continuous source of 45 VOCs ranging from pentane to diethyl phthalate representing a variety of chemical classes and physiochemical properties. Both passive and active samples were collected on commercially filled Tenax TA thermal desorption tubes over an 11-day period and used to calculate passive sampling rates. A second experiment was designed to determine the impact of ozone on passive sampling by using the calibration chamber to passively load five terpenes on a set of Tenax tubes and then exposing the tubes to different ozone environments with and without ozone scrubbers attached to the tube inlet. During the sampling rate experiment, the measured diffusive uptake was constant for up to seven days for most of the VOCs tested but deviated from linearity for some of the more volatile compounds between seven and eleven days. In the ozone experiment, both exposed and unexposed tubes showed a similar decline in terpene mass over time indicating back diffusion when uncapped tubes were transferred to a clean environment but there was no indication of significant loss by ozone reaction.« less

Dendronized Polymers: Synthesis, Characterization, Assembly at Interfaces, and Manipulation.

PubMed

Schlüter; Rabe

2000-03-01

Dendrimers are presently one of the most intensely studied classes of compounds because of their unusual structure. They can be described as a jungle of entangled branches traversed by winding trails which lead to sweet fruits and bright blossoms. On these trails one can reach the thicket's interior as well as find a way out. Expressed less lyrically, this thicket stands for regularly branched, densely packed structures, and the trails represent voids and channels not filled by bent back branches but by solvent. The fruit and blossoms are photochemically, electrochemically, or synthetically addressable units, catalytically active sites, etc., and the back and forth on the trails stands for transport processes. In a mathematical sense dendrimers are enveloped by an interface, which defines what is either in or out. This interface is shaped like a sphere if the trails are filled to bursting. Otherwise dendrimers are more flattened like amoeba, especially if in contact with a surface. The high density of the functional groups, the expansion of these compounds to a range of several nanometers, the existence of usable "surface" and transport possibilities in and with them have made dendrimers interesting candidates for many applications. This review describes how dendrimer construction and polymer synthesis were combined and used to move from fully or flattened spherical shapes to cylindrical ones. The shape-inducing influence of dendritic substituents can be driven to create nanoobjects with a cylindrical shape, which not only considerably widens the range of applications for the dendrimer class but also opens up new perspectives for supramolecular and polymer chemistry. Because of the sheer size of the described objects and complexity of shape-related properties, research in this area must necessarily be interdisciplinary. This article tries to mirror this by giving special attention not only to synthesis but also the characterization and behavior of these compounds in bulk and at interfaces. Furthermore, potential application fields are described.

Role of drugs in the prevention and amelioration of radiation induced toxic effects.

PubMed

Patyar, Rakesh Raman; Patyar, Sazal

2018-01-15

As the use of radiation technology for nuclear warfare or for the benefits of mankind (e.g. in radiotherapy or radio-diagnosis) is increasing tremendously, the risk of associated side effects is becoming a cause of concern. These effects, ranging from nausea/vomiting to death, may result from accidental or deliberate exposure and begin in seconds. Through this review paper, efforts have been done to critically review different compounds which have been investigated as radioprotectors and radiation mitigators. Radioprotectors are compounds which are administered just before or at the time of irradiation so as to minimize the radiation induced damage to normal tissues. And radiation mitigators are the compounds which can even minimize or ameliorate post irradiaion-toxicity provided they are administered before the onset of toxic symptoms. A variety of agents have been investigated for their preventive and ameliorative potential against radiation induced toxic effects. This review article has focused on various aspects of the promising representative agents belonging to different classes of radioprotectors and mitigators. Many compounds have shown promising results, but till date only amifostine and palifermin are clinically approved by FDA. To fill this void in pharmacological armamentarium, focus should be shifted towards novel approaches. Copyright © 2017 Elsevier B.V. All rights reserved.

Contributions to Global Augmented Compound Urban Heat Extreme (ACUTE) from Climate Change and the Urban Heat Island Effect

NASA Astrophysics Data System (ADS)

Huang, K.

2017-12-01

Over the next decades, climate change is projected to increase the intensity and frequency of extreme heat events (EHEs). The severity and periodicity of these hazards are likely to be further compounded by stronger urban heat island (UHI) effects as the world continues to urbanize. However, there is little known about how greenhouse gases (GHG) induced changes in EHE will interact with UHI, and what this will mean for the exposure of urban populations to high temperature. This work aims to fill this knowledge gap by combining a mesoscale meteorological model (Weather Research Forecasting, WRF) with a global urban expansion forecast, to generate spatially explicit projections of compound urban temperature extremes through 2050. These global projections include all the urban areas in developing world. The respective contributions from GHG-induced climate change, the UHI effect, and their interaction vary across different types of urban areas. The resulting compound heat extremes will be more intense and frequent in emerging Asian and African mega urban regions, located in tropical/subtropical climates, due to their unprecedented sizes and the significantly reduced evaporation. Previous studies neglecting the interaction between global climate change and regional UHI effect have underestimated exposure to heat extremes in urban areas.

Effect of inter-species selective interactions on the thermodynamics and nucleation free-energy barriers of a tessellating polyhedral compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Escobedo, Fernando A., E-mail: fe13@cornell.edu

The phase behavior and the homogeneous nucleation of an equimolar mixture of octahedra and cuboctahedra are studied using thermodynamic integration, Gibbs-Duhem integration, and umbrella sampling simulations. The components of this mixture are modeled as polybead objects of equal edge lengths so that they can assemble into a space-filling compound with the CsCl crystal structure. Taking as reference the hard-core system where the compound crystal does not spontaneously nucleate, we quantified the effect of inter-species selective interactions on facilitating the disorder-to-order transition. Facet selective and facet non-selective inter-species attractions were considered, and while the former was expectedly more favorable toward themore » target tessellating structure, the latter was found to be similarly effective in nucleating the crystal compound. Ranges for the strength of attractions and degree of supersaturation were identified where the nucleation free-energy barrier was small enough to foretell a fast process but large enough to prevent spinodal fluctuations that can trap the system in dense metastable states lacking long-range order. At those favorable conditions, the tendency toward the local orientational order favored by packing entropy is amplified and found to play a key role seeding nuclei with the CsCl structure.« less

Discontinuous Fiber-reinforced Composites above Critical Length

PubMed Central

Petersen, R.C.

2014-01-01

Micromechanical physics of critical fiber length, describing a minimum filament distance for resin impregnation and stress transfer, has not yet been applied in dental science. As a test of the hypothesis that 9-micron-diameter, 3-mm-long quartz fibers would increase mechanical strength over particulate-filled composites, photocure-resin-pre-impregnated discontinuous reinforcement was incorporated at 35 wt% into 3M Corporation Z100, Kerr Corporation HerculiteXRV, and an experimental photocure paste with increased radiopaque particulate. Fully articulated four-point bend testing per ASTM C 1161-94 for advanced ceramics and Izod impact testing according to a modified unnotched ASTM D 256-00 specification were then performed. All photocure-fiber-reinforced composites demonstrated significant improvements over particulate-filled compounds (p < 0.001) for flexural strength, modulus, work of fracture, strain at maximum load, and Izod toughness, with one exception for the moduli of Z100 and the experimental reinforced paste. The results indicate that inclusion of pre-impregnated fibers above the critical aspect ratio yields major advancements regarding the mechanical properties tested. PMID:15790745

High efficiency organic photovoltaic cells based on a vapor deposited squaraine donor

NASA Astrophysics Data System (ADS)

Wang, Siyi; Mayo, Elizabeth I.; Perez, M. Dolores; Griffe, Laurent; Wei, Guodan; Djurovich, Peter I.; Forrest, Stephen R.; Thompson, Mark E.

2009-06-01

2,4-bis[4-(N ,N-diisobutylamino)-2,6-dihydroxyphenyl] squaraine (SQ) is used as a donor material in vapor deposited organic heterojunction photovoltaic cells. Devices with the structure indium tin oxide/SQ (x)/C60 (400Å)/bathocuproine (100Å)/Al (1000Å), where x =65, 110, 150, and 200Å were compared. Devices with x =65Å exhibited a power conversion efficiency of 3.1% under 1sun, AM1.5G simulated solar irradiation, giving an open circuit voltage of 0.76±0.01V, a short circuit current of 7.01±0.05mA/cm2, and a fill factor of 0.56±0.05. Thicker SQ films lead to lower short circuit currents and fill factors, giving conversion efficiencies in the range of 2.6% to 3.2%. The demonstration of sublimable SQ as a donor material opens up a family of compounds for use in small molecule based heterojunction photovoltaics.

Solidification of Dredged Sludge by Hydraulic Ash-Slag Cementitious Materials

NASA Astrophysics Data System (ADS)

Zhu, Shu-Jing; Qin, Ying; Hwang, Jiann-Yang

Solidification treatment is used to treat hazardous wastes for disposal and to remediate the contaminated land. It is an increasingly popular technology for redevelopment of brown fields since treated wastes can often be left on-site, which can improve the site's soil for subsequent construction. In order to find home for the dredged sludge from the Pearl River Estuary Channel in China, the potential uses of treated dredged sludge by solidification treatment as valuable structural fill was investigated. Structure fills were prepared under various formula and curing conditions. Modulus of elasticity was detemined at 7 days, 14 days and 28 days with different types of load application. Atterberg limit, compactibility and CBR values are reported. The relationship between the microstructure and engineering properties of treated sludge are examined. The results clearly show the technical benefits by stabilizing soft soils with Hydraulic ash-slag cementitious materials. XRD and DTA-TG tests were carried out on certain samples to characterize the hydraulic compounds formed.

Radiation-resistant composite for biological shield of personnel

NASA Astrophysics Data System (ADS)

Barabash, D. E.; Barabash, A. D.; Potapov, Yu B.; Panfilov, D. V.; Perekalskiy, O. E.

2017-10-01

This article presents the results of theoretical and practical justification for the use of polymer concrete based on nonisocyanate polyurethanes in biological shield structures. We have identified the impact of ratio: polymer - radiation-resistant filling compound on the durability and protection properties of polymer concrete. The article expounds regression dependence of the change of basic properties of the aforementioned polymer concrete on the absorbed radiation dose rate. Synergy effect in attenuation of radioactivity release in case of conjoint use of hydrogenous polymer base and radiation-resistant powder is also addressed herein.

Magnetic whiskers of p-aminobenzoic acid and their use for preparation of filled and microchannel silicone rubbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Semenov, V. V., E-mail: vvsemenov@iomc.ras.ru; Loginova, V. V.; Zolotareva, N. V.

A thin cobalt layer has been formed on the surface of p-aminobenzoic acid whiskers by chemical vapor deposition (CVD). The metallized crystals have been oriented in liquid polydimethylsiloxane rubber by applying a dc magnetic field. After vulcanization, the filler has been removed by processing in an alcohol solution of trifluoroacetic acid. The cobalt deposition on the surface of the organic compound and the properties of metallized whiskers are investigated by optical microscopy, scanning electron microscopy (SEM), and atomic force microscopy (AFM).

Demonstration and Validation of a Regenerated Cellulose Dialysis Membrane Diffusion Sampler for Monitoring Ground Water Quality and Remediation Progress at DoD Sites for Perchlorate and Explosives Compounds (ER-0313)

DTIC Science & Technology

2010-09-30

Inductively coupled plasma – mass spectrometry ITRC Interstate Technology Regulatory Council LRL Laboratory reporting level LDPE Low-density polyethylene...diameter of the well. Another diffusion membrane sampler design consists of a tubular-shaped bag made of flexible low-density polyethylene ( LDPE ...Vroblesky, 2001a, 2001b). The LDPE tube is heat-sealed on one end, filled with high-purity water, heat-sealed at the top, and then suspended in a well to

Optical enhancement of phosphor-converted wLEDs using glass beads

NASA Astrophysics Data System (ADS)

Güner, Tuğrul; Şentürk, Ufuk; Demir, Mustafa M.

2017-10-01

YAG:Ce3+ is a yellow-source compound commonly used in phosphor conversion layers for direct coating or remote phosphor configurations in LED illumination. This material, however, suffers from a high correlated color temperature, and low color-rendering index due to its deficiency in the red spectrum. In this study, glass beads (GB) with an average particle diameter of 10 μm were introduced to the conversion layer of a YAG:Ce3+ particulate-filled polydimethylsiloxane matrix composite structure and found to improve the optical features of the resulting composite.

NMR Studies on the Aqueous Phase Photochemical Degradation of TNT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thorn, Kevin A.; Cox, Larry G.

2008-04-06

Aqueous phase photochemical degradation of 2,4,6-trinitrotoluene (TNT) is an important pathway in several environments, including washout lagoon soils, impact craters from partially detonated munitions that fill with rain or groundwater, and shallow marine environments containing unexploded munitions that have corroded. Knowledge of the degradation products is necessary for compliance issues on military firing ranges and formerly used defense sites. Previous laboratory studies have indicated that UV irradiation of aqueous TNT solutions results in a multicomponent product mixture, including polymerization compounds, that has been only partially resolved by mass spectrometric analyses. This study illustrates how a combination of solid and liquidmore » state 1H, 13C, and 15N NMR spectroscopy, including two dimensional analyses, provides complementary information on the total product mixture from aqueous photolysis of TNT, and the effect of reaction conditions. Among the degradation products detected were amine, amide, azoxy, azo, and carboxylic acid compounds.« less

Adjustable high emittance gap filler. [reentry shielding for space shuttle vehicles

NASA Technical Reports Server (NTRS)

Leiser, D. B.; Stewart, D. A.; Smith, M.; Estrella, C. A.; Goldstein, H. E. (Inventor)

1981-01-01

A flexible, adjustable refractory filler is disclosed for filling gaps between ceramic tiles forming the heat shield of a space shuttle vehicle, to protect its aluminum skin during atmospheric reentry. The easily installed and replaced filler consists essentially of a strip of ceramic cloth coated, at least along both its longitudinal edges with a room temperature vulcanizable silicone rubber compound with a high emittance colored pigment. The filler may have one or more layers as the gap width requires. Preferred materials are basket weave aluminoborosilicate cloth, and a rubber compounded with silicon tetraboride as the emittance agent and finely divided borosilicate glass containing about 7.5% B2O3 as high temperature binder. The filler cloth strip or tape is cut to proper width and length, inserted into the gap, and fastened with previously applied drops of silicone rubber adhesive.

Low cost tooling material and process for graphite and Kevlar composites

NASA Technical Reports Server (NTRS)

Childs, William I.

1987-01-01

An Extruded Sheet Tooling Compound (ESTC) was developed for use in quickly building low cost molds for fabricating composites. The ESTC is a very highly mineral-filled resin system formed into a 6 mm thick sheet. The sheet is laid on the pattern, vacuum (bag) is applied to remove air from the pattern surface, and the assembly is heat cured. The formed ESTC is then backed and/or framed and ready for use. The cured ESTC exhibits low coefficient of thermal expansion and maintains strength at temperatures of 180 to 200 C. Tools were made and used successfully for: Compression molding of high strength epoxy sheet molding compound, stamping of aluminum, resin transfer molding of polyester, and liquid resin molding of polyester. Several variations of ESTC can be made for specific requirements. Higher thermal conductivity can be achieved by using an aluminum particle filler. Room temperature gel is possible to allow use of foam patterns.

Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn 2 As 2 and BaMn 2 Sb 2

DOE PAGES

Zhang, W. -L.; Richard, P.; van Roekeghem, A.; ...

2016-10-31

We performed an angle-resolved photoemission spectroscopy study of BaMn 2As 2 and BaMn 2Sb 2, which are isostructural to the parent compound BaFe 2As 2 of the 122 family of ferropnictide superconductors. We show the existence of a strongly k z-dependent band gap with a minimum at the Brillouin zone center, in agreement with their semiconducting properties. Despite the half filling of the electronic 3d shell, we show that the band structure in these materials is almost not renormalized from the Kohn-Sham bands of density functional theory. Finally, our photon-energy-dependent study provides evidence for Mn-pnictide hybridization, which may play amore » role in tuning the electronic correlations in these compounds.« less

Nanostructure and thermal properties of melt compounded PE/clay nanocomposites filled with an organosilylated montmorillonite

NASA Astrophysics Data System (ADS)

Scarfato, Paola; Incarnato, Loredana; Di Maio, Luciano; Dittrich, Bettina; Niebergall, Ute; Böhning, Martin; Schartel, Bernhard

2015-12-01

In this work we report on the functionalization of a natural sodium montmorillonite (MMT) with (3-glycidyloxypropyl)trimethoxysilane by a silylation procedure and on its use as nanofiller in melt compounding of polyethylene nanocomposites. The obtained organosilylated clay showed higher interlayer spacing than the original MMT and higher thermal stability with respect to most of commercial organoclays modified with alkylammonium salts. Its addition (at 5wt%) to two different polyethylene matrices (a low density polyethylene, LDPE, and a high density polyethylene, HDPE), processed in a pilot-scale twin-screw extruder, allowed to produce hybrids with nanoscale dispersion of the filler, as demonstrated by X-ray diffraction. Thermogravimetric and differential scanning thermal analyses point out that the obtained nanocomposites do not show noticeable changes in the thermal behavior of both LDPE and HDPE, even if a slight reduction in the overall bulk crystallinity was observed in presence of the nanofillers.

Effects of M=Si, Ga and Al for Co substitution on the electronic properties of RCo4M as probed by XPS

NASA Astrophysics Data System (ADS)

Laslo, A.; Dudric, R.; Neumann, M.; Isnard, O.; Coldea, M.; Pop, V.

2014-12-01

The electronic properties of RCo5-xMx (R=Er, Sm, Tm; M=Si, Ga, Al; x=0 and 1) compounds were investigated by X-ray photoelectron spectroscopy (XPS). The study was focused on the Co 3s exchange splitting, the valence bands and chemical shifts of the elements from the analyzed compounds. The Co 2p3/2 core-level chemical shifts were described by means of the Auger parameters and Wagner plot. The hybridization between the R 5d6s and M 3sp and 4sp states and Co 3d states leads to a partial filling of the Co 3d band and to a decrease of the Co magnetic moments in comparison with the value in pure Co metal, in good agreement with the magnetic measurements.

Phase Stability and Superconductivity of Compressed Argon-Hydrogen Compounds from First-Principles

NASA Astrophysics Data System (ADS)

Ishikawa, Takahiro; Nakanishi, Akitaka; Shimizu, Katsuya; Oda, Tatsuki

2017-12-01

We present the phase stability and superconductivity of Ar-H compounds under high pressure predicted by first-principles calculations and a genetic algorithm technique for crystal structure search. We found that insulating ArH4, earlier predicted to be metalized at 350 GPa, survives up to 700 GPa owing to the transition into a new phase Pnma at around 250 GPa and then decomposes into metallic ArH2 and pure solid hydrogen. At around 1500 GPa, the bonding form of ArH2 is changed by the dissociation of H2 molecules at the interstitial site of the argon lattice, and antibonding orbitals are partially filled, which causes an increase in the density of states at the Fermi level. Results showed that electron-phonon coupling is enhanced and the superconducting critical temperature is increased from 0.2 to 67 K.

Reduction of intensity variations on a photovoltaic array with compound parabolic concentrators

NASA Technical Reports Server (NTRS)

Greenman, P.; Ogallagher, J.; Winston, R.; Costogue, E.

1979-01-01

The reduction of nonuniformities in the intensity distribution of light focused on a photovoltaic array by a compound parabolic concentrator is investigated. The introduction of small distortions into the surfaces of the reflector in order to diffuse the incident collimated light to fill the angular acceptance of the concentrator is calculated by means of ray tracing to decrease the irradiance nonuniformity at the cost of a lowered effective concentration of the concentrator. Measurements of the intensity distribution on a scale test model in terrestrial sunlight with corrugated aluminized mylar reflectors are shown to be in good agreement with the ray tracing results. A two-stage concentrator consisting of a focusing primary and a nonimaging secondary is also shown to result in a fairly uniform intensity distribution except in the case of a 4-deg incidence angle, which may be corrected by the introduction of distortions into one or both concentration stages.

A Stillinger-Weber Potential for InGaN

DOE PAGES

Zhou, X. W.; Jones, R. E.

2017-09-27

Reducing defects in InGaN films deposited on GaN substrates has been critical to fill the “green” gap for solid-state lighting applications. To enable researchers to use molecular dynamics vapor deposition simulations to explores ways to reduce defects in InGaN films, we have developed and characterized a Stillinger-Weber potential for InGaN. We show that this potential reproduces the experimental atomic volume, cohesive energy, and bulk modulus of the equilibrium wurtzite / zinc-blende phases of both InN and GaN. Most importantly, the potential captures the stability of the correct phase of InGaN compounds against a variety of other elemental, alloy, and compoundmore » configurations. Lastly, this is validated by the potential’s ability to predict crystalline growth of stoichiometric wurtzite and zinc-blende In xGa 1-xN compounds during vapor deposition simulations where adatoms are randomly injected to the growth surface.« less

A study of the role of fillers in silicone rubber compounds for outdoor insulation

NASA Astrophysics Data System (ADS)

Meyer, Luiz Henrique

Polymeric materials are being used as a housing material on high voltage outdoor insulation as an alternative to porcelain or glass in line insulators, surge arresters, station posts, and bushings. Among the polymeric materials in use, silicone rubber has proven to have good aging performance under polluted conditions by keeping low levels of leakage current by virtue of its hydrophobicity. However, the exposure of polymeric materials to contaminated and humid environments can lead to certain surface conditions that reduces hydrophobicity increasing leakage current levels, giving rise to dry band arcing. Dry band arcing produces heat, which can result in tracking or erosion of the housing material. Although this dry band arcing does not harm porcelain or glass housings, it will erode pure silicone rubber to such an extent that its application in outdoor environments is not, practical. Fillers are added to silicone rubber to improve tracking and erosion resistance. Among the filler choices, alumina trihydrate (ATH) and silica have been extensively adopted in the compounding of polymeric housings. ATH is a flame retardant that has a molecular water in its formulation. Whenever the surface temperature of an ATH filled polymer reaches approximately 220°C, the water of hydration is released from the ATH molecule, what is recognized as an efficient way to cool down the surface, for example, in the case of dry band arcing. Alternatively, silica has very good bonding with the polymer backbone, imparting mechanical strength to the composite matrix. In addition, fillers such as ATH or silica increase the thermal conductivity of silicone rubber composites, which facilitates moving the heat away from its source, that is, from the origin of dry band arcing. Although heat is considered to be the main degradation factor when dry band arcing occurs, very little information is available on the thermal performance of filled silicone rubber. The standard methods available to test tracking and erosion resistance of filled silicone rubber do not allow to delineate the fundamentals of the thermal degradation, where the heat from the dry band arcing is the main degradation factor. In this work, a thermal imaging camera is used to investigate the thermal performance of filled silicone rubber in an inclined plane test. Infrared laser based techniques are developed to study the material performance. Furthermore, this thesis addresses the measurement of the thermal conductivity, based on infrared laser and thermal imaging, but using simple concepts. Theoretical and empirical models are developed in support of the experimental investigation.

Human exposure to organic arsenic species from seafood.

PubMed

Taylor, Vivien; Goodale, Britton; Raab, Andrea; Schwerdtle, Tanja; Reimer, Ken; Conklin, Sean; Karagas, Margaret R; Francesconi, Kevin A

2017-02-15

Seafood, including finfish, shellfish, and seaweed, is the largest contributor to arsenic (As) exposure in many human populations. In contrast to the predominance of inorganic As in water and many terrestrial foods, As in marine-derived foods is present primarily in the form of organic compounds. To date, human exposure and toxicological assessments have focused on inorganic As, while organic As has generally been considered to be non-toxic. However, the high concentrations of organic As in seafood, as well as the often complex As speciation, can lead to complications in assessing As exposure from diet. In this report, we evaluate the presence and distribution of organic As species in seafood, and combined with consumption data, address the current capabilities and needs for determining human exposure to these compounds. The analytical approaches and shortcomings for assessing these compounds are reviewed, with a focus on the best practices for characterization and quantitation. Metabolic pathways and toxicology of two important classes of organic arsenicals, arsenolipids and arsenosugars, are examined, as well as individual variability in absorption of these compounds. Although determining health outcomes or assessing a need for regulatory policies for organic As exposure is premature, the extensive consumption of seafood globally, along with the preliminary toxicological profiles of these compounds and their confounding effect on assessing exposure to inorganic As, suggests further investigations and process-level studies on organic As are needed to fill the current gaps in knowledge. Copyright © 2016 Elsevier B.V. All rights reserved.

Syntheses, structures and properties of two new coordination polymers based on D-camphoric acid and 2-phenyl-4,6-diamino-1,3,5-triazine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lun, Huijie; Yang, Jinghe; Jin, Linyu

2015-05-15

By hydrothermal method, two new coordination polymers [Co(ca)(phdat)]{sub n} (1), [Ni(ca)(phdat).0.125H{sub 2}O]{sub n} (2) (H{sub 2}ca=D-camphoric acid, phdat=2-phenyl-4,6-diamino-1,3,5-triazine) have been achieved and structurally characterized by IR, elemental analyses, X-ray single-crystal diffraction and TGA. The X-ray single-crystal diffraction reveals that compounds 1 and 2 are isostructural, both of which exhibit two-dimensional layered network built up from paddle-wheel Co{sub 2}(CO{sub 2}){sub 4}/Ni{sub 2}(CO{sub 2}){sub 4} SBUs by ca{sup 2−} ligand. In the existence of π…π stacking interactions between triazine rings and phenyl rings, the 3D networks are constructed with the hanging phdat filled between the neighboring layers. Furthermore, compounds 1–2 exhibit antiferromagneticmore » behavior and compound 2 displays a good activity for methanol oxidation. - Graphical abstract: Two new coordination compounds 1–2 have been synthesized and characterized by single-crystal X-ray diffractions, IR spectra, elemental analyses, thermogravimetric analyses, magnetic and electrochemical measurement. - Highlights: • This paper reports two new coordination polymers based on D-camphoric acid. • Both the compounds feather two-dimensional layered networks built up from paddle-wheel SBUs. • The magnetism and electrochemical property are investigated.« less

Aerogels for Thermal Insulation of Thermoelectric Devices

NASA Technical Reports Server (NTRS)

Sakamoto, Jeffrey; Fleurial, Jean-Pierre; Snyder, Jeffrey; Jones, Steven; Caillat, Thierry

2006-01-01

Silica aerogels have been shown to be attractive for use as thermal-insulation materials for thermoelectric devices. It is desirable to thermally insulate the legs of thermoelectric devices to suppress lateral heat leaks that degrade thermal efficiency. Aerogels offer not only high thermal- insulation effectiveness, but also a combination of other properties that are especially advantageous in thermoelectric- device applications. Aerogels are synthesized by means of sol-gel chemistry, which is ideal for casting insulation into place. As the scale of the devices to be insulated decreases, the castability from liquid solutions becomes increasingly advantageous: By virtue of castability, aerogel insulation can be made to encapsulate devices having any size from macroscopic down to nanoscopic and possibly having complex, three-dimensional shapes. Castable aerogels can permeate voids having characteristic dimensions as small as nanometers. Hence, practically all the void space surrounding the legs of thermoelectric devices could be filled with aerogel insulation, making the insulation highly effective. Because aerogels have the lowest densities of any known solid materials, they would add very little mass to the encapsulated devices. The thermal-conductivity values of aerogels are among the lowest reported for any material, even after taking account of the contributions of convection and radiation (in addition to true thermal conduction) to overall effective thermal conductivities. Even in ambient air, the contribution of convection to effective overall thermal conductivity of an aerogel is extremely low because of the highly tortuous nature of the flow paths through the porous aerogel structure. For applications that involve operating temperatures high enough to give rise to significant amounts of infrared radiation, opacifiers could be added to aerogels to reduce the radiative contributions to overall effective thermal conductivities. One example of an opacifier is carbon black, which absorbs infrared radiation. Another example of an opacifier is micron- sized metal flakes, which reflect infrared radiation. Encapsulation in cast aerogel insulation also can help prolong the operational lifetimes of thermoelectric devices that must operate in vacuum and that contain SiGe or such advanced skutterudite thermoelectric materials as CoSb3 and CeFe3.5Co0.5Sb12. The primary cause of deterioration of most thermoelectric materials is thermal decomposition or sublimation (e.g., sublimation of Sb from CoSb3) at typical high operating temperatures. Aerogel present near the surface of CoSb3 can impede the outward transport of Sb vapor by establishing a highly localized, equilibrium Sb vapor atmosphere at the surface of the CoSb3.

Evaluation of the Effect of Silicone Contamination on Various Bond Systems and the Feasibility of Removing the Contamination

NASA Technical Reports Server (NTRS)

Stanley, Stephanie D.

2008-01-01

Silicone is a contaminant that can cause catastrophic failure of a bond system depending on the materials and processes used to fabricate the bond system. Unfortunately, more and more materials are fabricated using silicone. The purpose of this testing was to evaluate which bond systems are sensitive to silicone contamination and whether or not a cleaning process could be utilized to remove the silicone to bring the bond system performance back to baseline. Due to the extensive nature of the testing, attempts will be made to generalize the understanding within classes of substrates, bond systems, and surface preparation and cleaning methods. This study was done by contaminating various metal (steel, Inconel, and aluminum), phenolic (carbon-cloth phenolic [CCP] and glass-cloth phenolic [GCP]), and rubber (natural rubber, asbestos-silicone dioxide filled natural butyldiene rubber [ASNBR]; silica-filled ethylene propylenediene monomer [SFEPDM], and carbon-filled ethylene propylenediene monomer [CFEPDM]) substrates which were then bonded using various adhesives and coatings (epoxy-based adhesives, paints, ablative compounds, and Chemlok adhesives) to determine the effect silicone contamination has on a given bond system's performance. The test configurations depended on the bond system being evaluated. The study also evaluated the feasibility of removing the silicone contamination by cleaning the contaminated substrate prior to bonding. The cleaning processes also varied depending on bond system.

In vitro fabrication of dental filling nanopowder by green route and its antibacterial activity against dental pathogens.

PubMed

Lee, Jeong-Ho; Velmurugan, Palanivel; Park, Jung-Hee; Lee, Kui-Jae; Jin, Jong-Sik; Park, Yool-Jin; Bang, Keuk-Soo; Oh, Byung-Taek

2016-06-01

The aim of this study was to introduce novel Sn, Cu, Hg, and Ag nanopowders (NPs) and a composite nanopowder (NP) synthesized using Salvia miltiorrhiza Bunge (SM) root extract as a reducing and capping agent to improve the antibacterial property of dental filling materials. All of the NPs obtained were characterized using a scanning transmission electron microscope (STEM), and energy dispersive X-ray (EDX) spectrum imaging was performed to map the elemental distributions of the NP composite. Fourier transform infrared (FTIR) spectroscopy was performed to identify the role of various functional groups in all of the obtained NPs and the phyto-compound responsible for the reduction of various metal ions. The X-ray diffraction (XRD) patterns clearly illustrated the crystalline phase of the synthesized NP. The antibacterial properties of the synthesized Sn, Cu, Hg, Ag, composite NP, SM root extract, and commercial amalgam powder were evaluated. The Cu, composite NP, SM root extract and Ag NP displayed excellent antibacterial activity against dental bacteria Streptococcus mutans and Lactobacillus acidophilus. The results of this study require further evaluation for signs of metal toxicity in appropriate animal models. However, the results are encouraging for the application of metal NPs as suitable alternatives for antibiotics and disinfectants, especially in dental filling materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Airborne Exposures to Polycyclic Aromatic Compounds Among Workers in Asphalt Roofing Manufacturing Facilities.

PubMed

Trumbore, David C; Osborn, Linda V; Johnson, Kathleen A; Fayerweather, William E

2015-01-01

We studied exposure of 151 workers to polycyclic aromatic compounds and asphalt emissions during the manufacturing of asphalt roofing products-including 64 workers from 10 asphalt plants producing oxidized, straight-run, cutback, and wax- or polymer-modified asphalts, and 87 workers from 11 roofing plants producing asphalt shingles and granulated roll roofing. The facilities were located throughout the United States and used asphalt from many refiners and crude oils. This article helps fill a gap in exposure data for asphalt roofing manufacturing workers by using a fluorescence technique that targets biologically active 4-6 ring polycyclic aromatic compounds and is strongly correlated with carcinogenic activity in animal studies. Worker exposures to polycyclic aromatic compounds were compared between manufacturing plants, at different temperatures and using different raw materials, and to important external benchmarks. High levels of fine limestone particulate in the plant air during roofing manufacturing increased polycyclic aromatic compound exposure, resulting in the hypothesis that the particulate brought adsorbed polycyclic aromatic compounds to the worker breathing zone. Elevated asphalt temperatures increased exposures during the pouring of asphalt. Co-exposures in these workplaces which act as confounders for both the measurement of total organic matter and fluorescence were detected and their influence discussed. Exposures to polycyclic aromatic compounds in asphalt roofing manufacturing facilities were lower than or similar to those reported in hot-mix paving application studies, and much below those reported in studies of hot application of built-up roofing asphalt. These relatively low exposures in manufacturing are primarily attributed to air emission controls in the facilities, and the relatively moderate temperatures, compared to built-up roofing, used in these facilities for oxidized asphalt. The exposure to polycyclic aromatic compounds was a very small part of the overall worker exposure to asphalt fume, on average less than 0.07% of the benzene-soluble fraction. Measurements of benzene-soluble fraction were uniformly below the American Conference of Governmental Industrial Hygienists' Threshold Limit Value for asphalt fume.

Health Risks and Benefits of Chickpea (Cicer arietinum) Consumption.

PubMed

Gupta, Rinkesh Kumar; Gupta, Kriti; Sharma, Akanksha; Das, Mukul; Ansari, Irfan Ahmad; Dwivedi, Premendra D

2017-01-11

Chickpeas (CPs) are one of the most commonly consumed legumes, especially in the Mediterranean area as well as in the Western world. Being one of the most nutritional elements of the human diet, CP toxicity and allergy have raised health concerns. CPs may contain various antinutritional compounds, including protease inhibitors, phytic acid, lectins, oligosaccharides, and some phenolic compounds that may impair the utilization of the nutrients by people. Also, high consumption rates of CPs have enhanced the allergic problems in sensitive individuals as they contain many allergens. On the other hand, beneficial health aspects of CP consumption have received attention from researchers recently. Phytic acid, lectins, sterols, saponins, dietary fibers, resistant starch, oligosaccharides, unsaturated fatty acids, amylase inhibitors, and certain bioactive compounds such as carotenoids and isoflavones have shown the capability of lowering the clinical complications associated with various human diseases. The aim of this paper is to unravel the health risks as well as health-promoting aspects of CP consumption and to try to fill the gaps that currently exist. The present review also focuses on various prevention strategies to avoid health risks of CP consumption using simple but promising ways.

Synthesis of bulk chromium hydrides under pressure of up to 120 GPa

NASA Astrophysics Data System (ADS)

Marizy, Adrien; Geneste, Grégory; Loubeyre, Paul; Guigue, Bastien; Garbarino, Gaston

2018-05-01

Stable compounds in the Cr-H system have been synthesized through a direct reaction of chromium and hydrogen in a laser-heated diamond-anvil cell and investigated using synchrotron x-ray diffraction up to 120 GPa . The sequence of hydrides CrH, Cr2H3 , and CrH2 has been observed by increasing pressure. The known ɛ -h c p -CrH hydride is formed above 3 GPa . A Cr2H3 hydride with a C 2 /m structure appears spontaneously above 19 GPa , as a result of the filling of the tetrahedral sites of ɛ -CrH. YAG laser heating helps dissolve more hydrogen inside the h c p chromium structure to synthesize a CrH2 compound with a P n m a structure from 30 GPa on. The volume expansion per hydrogen atom in octahedral and tetrahedral sites is measured up to the 100-GPa pressure range. The formation pressures and structures of these chromium interstitial hydrides are in very good agreement with DFT calculations. However, despite multiple heating attempts up to 100 GPa , no evidence of the stability of the predicted CrH3 compound could be found.

The life sulfuric: microbial ecology of sulfur cycling in marine sediments

PubMed Central

Wasmund, Kenneth; Mußmann, Marc

2017-01-01

Summary Almost the entire seafloor is covered with sediments that can be more than 10 000 m thick and represent a vast microbial ecosystem that is a major component of Earth's element and energy cycles. Notably, a significant proportion of microbial life in marine sediments can exploit energy conserved during transformations of sulfur compounds among different redox states. Sulfur cycling, which is primarily driven by sulfate reduction, is tightly interwoven with other important element cycles (carbon, nitrogen, iron, manganese) and therefore has profound implications for both cellular‐ and ecosystem‐level processes. Sulfur‐transforming microorganisms have evolved diverse genetic, metabolic, and in some cases, peculiar phenotypic features to fill an array of ecological niches in marine sediments. Here, we review recent and selected findings on the microbial guilds that are involved in the transformation of different sulfur compounds in marine sediments and emphasise how these are interlinked and have a major influence on ecology and biogeochemistry in the seafloor. Extraordinary discoveries have increased our knowledge on microbial sulfur cycling, mainly in sulfate‐rich surface sediments, yet many questions remain regarding how sulfur redox processes may sustain the deep‐subsurface biosphere and the impact of organic sulfur compounds on the marine sulfur cycle. PMID:28419734

Monitoring industrial wastewater by online GC-MS with direct aqueous injection.

PubMed

Wortberg, M; Ziemer, W; Kugel, M; Müller, H; Neu, H-J

2006-03-01

An online GC-MS-system for automated monitoring of crude wastewater at a complex chemical production site is presented. The modular system is, in principal, based on commercial equipment, but utilizes a special, two-stage injector, which consists of a splitless vaporization chamber on top of a PTV injector filled with Tenax. This set-up enables direct injection of wastewater. Almost 140 volatile and semi-volatile compounds are calibrated down to 1 mg L(-1), which is sufficient for analysis of the influent of the wastewater-treatment plant. Two instruments analyze alternately, every 20 min, and the instrument cycle time is 40 min. The quantitative results are transferred to a database which is connected to a process-control system. Depending on the nature and concentration of a compound, an alarm can be generated and the wastewater stream can be diverted into an "off spec tank" if necessary. The GC-MS-system operates quasi-continuously with a system availability >98%. Data quality is automatically controlled in each run and by daily analysis of a quality-control sample. The development of a novel stacked PTV-PTV injector design to expand the range of analytes to selected basic compounds is described.

The effect of MRET polymer compound on SAR values of RF phones.

PubMed

Smirnov, Igor

2008-01-01

This article is related to the proposed hypothesis and experimental data regarding the ability of defined polar polymer compound (MRET polymer) applied to RF phones to increase the dielectric permittivity of water based solutions and to reduce the SAR (Specific Absorption Rate) values inside the "phantom head" filled with the jelly simulating muscle and brain tissues. Due to the high organizational state of fractal structures of MRET polymer compounds and the phenomenon of piezoelectricity, this polymer generates specific subtle, low frequency, non-coherent electromagnetic oscillations (optimal random field) that can affect the hydrogen lattice of the molecular structure of water and subsequently modify the electrodynamic properties of water. The increase of dielectric permittivity of water finally leads to the reduction of the absorption rate of the electromagnetic field by living tissue. The reduction of SAR values is confirmed by the research conducted in June - July of 2006 at RF Exposure Laboratory in Escondido, California. This test also confirmed that the application of MRET polymer to RF phones does not significantly affect the air measurements of RF phone signals, and subsequently does not lead to any significant distortion of transmitted RF signals.

Human Exposure and Health Effects of Inorganic and Elemental Mercury

PubMed Central

Zheng, Wei

2012-01-01

Mercury is a toxic and non-essential metal in the human body. Mercury is ubiquitously distributed in the environment, present in natural products, and exists extensively in items encountered in daily life. There are three forms of mercury, i.e., elemental (or metallic) mercury, inorganic mercury compounds, and organic mercury compounds. This review examines the toxicity of elemental mercury and inorganic mercury compounds. Inorganic mercury compounds are water soluble with a bioavailability of 7% to 15% after ingestion; they are also irritants and cause gastrointestinal symptoms. Upon entering the body, inorganic mercury compounds are accumulated mainly in the kidneys and produce kidney damage. In contrast, human exposure to elemental mercury is mainly by inhalation, followed by rapid absorption and distribution in all major organs. Elemental mercury from ingestion is poorly absorbed with a bioavailability of less than 0.01%. The primary target organs of elemental mercury are the brain and kidney. Elemental mercury is lipid soluble and can cross the blood-brain barrier, while inorganic mercury compounds are not lipid soluble, rendering them unable to cross the blood-brain barrier. Elemental mercury may also enter the brain from the nasal cavity through the olfactory pathway. The blood mercury is a useful biomarker after short-term and high-level exposure, whereas the urine mercury is the ideal biomarker for long-term exposure to both elemental and inorganic mercury, and also as a good indicator of body burden. This review discusses the common sources of mercury exposure, skin lightening products containing mercury and mercury release from dental amalgam filling, two issues that happen in daily life, bear significant public health importance, and yet undergo extensive debate on their safety. PMID:23230464

Human exposure and health effects of inorganic and elemental mercury.

PubMed

Park, Jung-Duck; Zheng, Wei

2012-11-01

Mercury is a toxic and non-essential metal in the human body. Mercury is ubiquitously distributed in the environment, present in natural products, and exists extensively in items encountered in daily life. There are three forms of mercury, i.e., elemental (or metallic) mercury, inorganic mercury compounds, and organic mercury compounds. This review examines the toxicity of elemental mercury and inorganic mercury compounds. Inorganic mercury compounds are water soluble with a bioavailability of 7% to 15% after ingestion; they are also irritants and cause gastrointestinal symptoms. Upon entering the body, inorganic mercury compounds are accumulated mainly in the kidneys and produce kidney damage. In contrast, human exposure to elemental mercury is mainly by inhalation, followed by rapid absorption and distribution in all major organs. Elemental mercury from ingestion is poorly absorbed with a bioavailability of less than 0.01%. The primary target organs of elemental mercury are the brain and kidney. Elemental mercury is lipid soluble and can cross the blood-brain barrier, while inorganic mercury compounds are not lipid soluble, rendering them unable to cross the blood-brain barrier. Elemental mercury may also enter the brain from the nasal cavity through the olfactory pathway. The blood mercury is a useful biomarker after short-term and high-level exposure, whereas the urine mercury is the ideal biomarker for long-term exposure to both elemental and inorganic mercury, and also as a good indicator of body burden. This review discusses the common sources of mercury exposure, skin lightening products containing mercury and mercury release from dental amalgam filling, two issues that happen in daily life, bear significant public health importance, and yet undergo extensive debate on their safety.

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

DOE PAGES

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

2018-04-11

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

(Pt1-xCux)3Cu2B and Pt9Cu3B5, the first examples of copper platinum borides. Observation of superconductivity in a novel boron filled β-Mn-type compound

NASA Astrophysics Data System (ADS)

Salamakha, Leonid P.; Sologub, Oksana; Stöger, Berthold; Michor, Herwig; Bauer, Ernst; Rogl, Peter F.

2015-09-01

New ternary copper platinum borides have been synthesized by arc melting of pure elements followed by annealing at 600 °C. The structures have been studied by X-ray single crystal and powder diffraction. (Pt1-xCux)3Cu2B (x=0.33) forms a B-filled β-Mn-type structure (space group P4132; a=0.6671(1) nm). Cu atoms are distributed preferentially on the 8c atom sites, whereas the 12d site is randomly occupied by Pt and Cu atoms (0.670(4) Pt±0.330(4) Cu). Boron is located in octahedral voids of the parent β-Mn-type structure. Pt9Cu3B5 (space group P-62m; a=0.9048(3) nm, c=0.2908(1) nm) adopts the Pt9Zn3B5-δ-type structure. It has a columnar architecture along the short translation vector exhibiting three kinds of [Pt6] trigonal prism columns (boron filled, boron semi-filled and empty) and Pt channels with a pentagonal cross section filled with Cu atoms. The striking structural feature is a [Pt6] cluster in form of an empty trigonal prism at the origin of the unit cell, which is surrounded by coupled [BPt6] and [Pt6] trigonal prisms, rotated perpendicularly to the central one. There is no B-B contact as well as Cu-B contact in the structure. The relationships of Pt9Cu3B5 structure with the structure of Ti1+xOs2-xRuB2 as well as with the structure families of metal sulfides and aluminides have been elucidated. (Pt1-xCux)3Cu2B (x=0.3) (B-filled β-Mn-type structure) is a bulk superconductor with a transition temperature of about 2.06 K and an upper critical field μ0HC2(0)WHH of 1.2 T, whereas no superconducting transition has been observed up to 0.3 K in Pt9Cu3B5 (Pt9Zn3B5-δ-type structure) from electrical resistivity measurements.

Filler migration and extensive lesions after lip augmentation: Adverse effects of polydimethylsiloxane filler.

PubMed

Abtahi-Naeini, Bahareh; Faghihi, Gita; Shahmoradi, Zabihollah; Saffaei, Ali

2018-01-07

Polydimethylsiloxane (PDMS), also called liquid silicone, belongs to a group of polymeric compounds that are commonly referred to as silicones. These filling agents have been used as injectable filler for soft tissue augmentation. There are limited experiences about management of the severe complications related to filler migration associated with PDMS injection. We present a 35-year-old female with severe erythema, edema over her cheeks and neck, and multiple irregularities following cosmetic lip augmentation with PDMS. Further studies are required for management of this complicated case of PDMS injection. © 2018 Wiley Periodicals, Inc.

Isolation, structural determination, synthesis and quantitative determination of impurities in Intron-A, leached from a silicone tubing.

PubMed

Chan, Tze-Ming; Pramanik, Birendra; Aslanian, Robert; Gullo, Vincent; Patel, Mahesh; Cronin, Bart; Boyce, Chris; McCormick, Kevin; Berlin, Mike; Zhu, Xiaohong; Buevich, Alexei; Heimark, Larry; Bartner, Peter; Chen, Guodong; Pu, Haiyan; Hegde, Vinod

2009-02-20

Investigation of unexpected levels of impurities in Intron product has revealed the presence of low levels of impurities leached from the silicone tubing (Rehau RAU-SIK) on the Bosch filling line. In order to investigate the effect of these compounds (1a, 1b and 2) on humans, they were isolated identified and synthesized. They were extracted from the tubing by stirring in Intron placebo at room temperature for 72 h and were enriched on a reverse phase CHP-20P column, eluting with gradient aqueous ACN and were separated by HPLC. Structural elucidation of 1a, 1b and 2 by MS and NMR studies demonstrated them to be halogenated biphenyl carboxylic acids. The structures were confirmed by independent synthesis. Levels of extractable impurities in first filled vials of actual production are estimated to be in the range of 0.01-0.55 microg/vial for each leached impurity. Potential toxicity of these extractables does not represent a risk for patients under the conditions of clinical use.

Environmental contaminants of health-care origin: Exposure and potential effects in wildlife

USGS Publications Warehouse

Bean, Thomas; Rattner, Barnett A.

2018-01-01

A diverse range of fauna could be exposed to active pharmaceutical ingredients (APIs) via diet, dermal absorption or bioconcentration. Low level exposures of free-ranging wildlife to APIs has only been demonstrated for a few pathways (e.g., ingestion of fish in estuaries by piscivorous birds), and many remain hypothetical (e.g., ingestion of invertebrates in sludge amended fields by terrestrial vertebrates). Our understanding of API dose-response relationships in wildlife have only been assessed for endocrine disrupting compounds and a few veterinary therapeutics. Drug specific responses at various levels of biological organization are poorly characterized for nearly all wildlife species, and thus our understanding of risk is limited. There is interest in using a read-across approach to fill knowledge gaps for risk. This approach, using data collected in laboratory mammals and humans, would enable predictions for likelihood of adverse effects in wildlife. Given the great diversities in physiologies among species, a combination of in vivo, in vitro and in silico approaches will be required to fill the knowledge gaps for exposure, hazard and risk.

Filling the holes in the CaFe4As3 structure: Synthesis and magnetism of CaCo5As3

NASA Astrophysics Data System (ADS)

Rosa, P. F. S.; Scott, B. L.; Ronning, F.; Bauer, E. D.; Thompson, J. D.

2017-07-01

Here, we investigate single crystals of CaCo5As3 by means of single-crystal x-ray diffraction, microprobe, magnetic susceptibility, heat capacity, and pressure-dependent transport measurements. CaCo5As3 shares the same structure of CaFe4As3 with an additional Co atom filling a lattice vacancy and undergoes a magnetic transition at TM=16 K associated with a frustrated magnetic order. CaCo5As3 displays metallic behavior and its Sommerfeld coefficient (γ =70 mJ/mol K2) indicates a moderate enhancement of electron-electron correlations. Transport data under pressures to 2.5 GPa reveal a suppression of TM at a rate of -0.008 K/GPa. First-principles electronic structure calculations show a complex three-dimensional band structure and magnetic moments that depend on the local environment at each Co site. Our results are compared with previous data on CaFe4As3 and provide a scenario for a magnetically frustrated ground state in this family of compounds.

Filling the gap between traditional Chinese medicine and modern medicine, are we heading to the right direction?

PubMed

Chen, Xiuping; Pei, Lixia; Lu, Jinjian

2013-06-01

Traditional Chinese medicine (TCM), the ancient medicine popular in China and surrounding areas, has been recognized as a typical representative of complementary and alternative medicine. Over long period in clinical practice, especially the progress in basic research, data on the effectiveness and beneficial contribution of TCM herbs to public health and disease control have been accumulated while the quality of the evidence is generally poor. The most common clinical practice of TCM herbs is herb combination called formula which consists of several types of medicinal herbs or minerals, which is quite different from modern medicine. Definitely, tens of hundreds of compounds could be identified in even a small formula. With the regained enthusiasm on natural products based new drug R&D, the proposed multi-target drug discovery strategy, the booming of -omics technologies, and the implementation of ambitious plan of TCM modernization in China, attempts have been made to fill the gap between TCM herbs and modern drugs. However, are we heading to the right direction? Copyright © 2013 Elsevier Ltd. All rights reserved.

Fabrication of Wood-Rubber Composites Using Rubber Compound as a Bonding Agent Instead of Adhesives

PubMed Central

Shao, Dongwei; Xu, Min; Cai, Liping; Shi, Sheldon Q.

2016-01-01

Differing from the hot-pressing method in the manufacturing of traditional wood-rubber composites (WRCs), this study was aimed at fabricating WRCs using rubber processing to improve water resistance and mechanical properties. Three steps were used to make WRCs, namely, fiber-rubber mixing, tabletting, and the vulcanization molding process. Ninety-six WRC panels were made with wood fiber contents of 0%–50% at rotor rotational speeds of 15–45 rpm and filled coefficients of 0.55–0.75. Four regression equations, i.e., the tensile strength (Ts), elongation at break (Eb), hardness (Ha) and rebound resilience (Rr) as functions of fiber contents, rotational speed and filled coefficient, were derived and a nonlinear programming model were developed to obtain the optimum composite properties. Although the Ts, Eb and Rr of the panels were reduced, Ha was considerably increased by 17%–58% because of the wood fiber addition. Scanning electron microscope images indicated that fibers were well embedded in rubber matrix. The 24 h water absorption was only 1%–3%, which was much lower than commercial wood-based composites. PMID:28773591

The suitability of Tedlar bags for breath sampling in medical diagnostic research.

PubMed

Steeghs, Marco M L; Cristescu, Simona M; Harren, Frans J M

2007-01-01

Tedlar bags are tested for their suitability for breath sampling for medical diagnostic purposes. Proton-transfer reaction-mass spectrometry was used to monitor the changes in composition of various mixtures contained in custom-made black-layered Tedlar bags. Characteristic ions at m/z 88 and 95 amu reflect considerable pollution from the bag material. The pollutant found on m/z 88 amu is most probably N,N-dimethylacetamide, a latent solvent used in the production of Tedlar film. Gas composition losses during filling were found to range from 5 to 47%, depending on the compound. Once stored, the half-lives of methanol, acetaldehyde, acetone, isoprene, benzene, toluene and styrene were estimated between 5 and 13 days. Losses from breath samples (52 h after filling) were found to be less than 10%. No observable decrease was found for ethylene over 3 days, using laser-based photoacoustic detection. For the use of Tedlar bags, a standardized protocol is advised, where the time point of analysis is fixed for all samples and should be kept as close as possible to the time of sampling.

Compound annotation in liquid chromatography/high-resolution mass spectrometry based metabolomics: robust adduct ion determination as a prerequisite to structure prediction in electrospray ionization mass spectra.

PubMed

Jaeger, Carsten; Méret, Michaël; Schmitt, Clemens A; Lisec, Jan

2017-08-15

A bottleneck in metabolic profiling of complex biological extracts is confident, non-supervised annotation of ideally all contained, chemically highly diverse small molecules. Recent computational strategies combining sum formula prediction with in silico fragmentation achieve confident de novo annotation, once the correct neutral mass of a compound is known. Current software solutions for automated adduct ion assignment, however, are either publicly unavailable or have been validated against only few experimental electrospray ionization (ESI) mass spectra. We here present findMAIN (find Main Adduct IoN), a new heuristic approach for interpreting ESI mass spectra. findMAIN scores MS 1 spectra based on explained intensity, mass accuracy and isotope charge agreement of adducts and related ionization products and annotates peaks of the (de)protonated molecule and adduct ions. The approach was validated against 1141 ESI positive mode spectra of chemically diverse standard compounds acquired on different high-resolution mass spectrometric instruments (Orbitrap and time-of-flight). Robustness against impure spectra was evaluated. Correct adduct ion assignment was achieved for up to 83% of the spectra. Performance was independent of compound class and mass spectrometric platform. The algorithm proved highly tolerant against spectral contamination as demonstrated exemplarily for co-eluting compounds as well as systematically by pairwise mixing of spectra. When used in conjunction with MS-FINDER, a state-of-the-art sum formula tool, correct sum formulas were obtained for 77% of spectra. It outperformed both 'brute force' approaches and current state-of-the-art annotation packages tested as potential alternatives. Limitations of the heuristic pertained to poorly ionizing compounds and cationic compounds forming [M] + ions. A new, validated approach for interpreting ESI mass spectra is presented, filling a gap in the nontargeted metabolomics workflow. It is freely available in the latest version of R package InterpretMSSpectrum. Copyright © 2017 John Wiley & Sons, Ltd.

Styrene-butadiene-styrene copolymer compatibilized carbon black/polypropylene/polystyrene composites with tunable morphology, electrical conduction and rheological stabilities.

PubMed

Song, Yihu; Xu, Chunfeng; Zheng, Qiang

2014-04-21

We report a facile kinetic strategy in combination with styrene-butadiene-styrene (SBS) copolymer compatibilizers for preparing carbon black (CB) filled immiscible polypropylene (PP)/polystyrene (PS) (1/1) blends with finely tuned morphologies and show the important role of location and migration of CB nanoparticles in determining the electrical conductivity and rheological behaviour of the composites. A novel method of mixing a SBS/CB (5/3) masterbatch with the polymers allowed producing composites with CB aggregates dispersed partially in the unfavorable PP phase and partially in the PP side of the interface to exhibit diverse phase connectivity and electrical conductivity depending on the compounding sequences. A cocontinuous morphology with CB enrichment along the interface was formed in the composite prepared by mixing the SBS/CB masterbatch with the premixed PP/PS blend, giving rise to a highest electrical conductivity and dynamic moduli at low frequencies. On the other hand, mixing the masterbatch with one and then with another polymer yielded droplet (PS)-in-matrix (filled PP) composites. The composites underwent phase coalescence and CB redistribution accompanied by marked dynamic electrical conduction and modulus percolations as a function of time during thermal annealing at 180 °C. The composites with the initial droplet-in-matrix morphology progressed anomalously into the cocontinuous morphology, reflecting a common mechanism being fairly nonspecific for understanding the processing of filled multicomponent composites with tailored performances of general concern.

Electrical and galvanomagnetic properties of nanoporous carbon samples impregnated with bromine

NASA Astrophysics Data System (ADS)

Danishevskii, A. M.; Popov, V. V.; Kyutt, R. N.; Gordeev, S. K.

2013-07-01

Nanoporous carbon samples with a large specific surface area can be filled with heavier elements or their compounds, which makes it possible to investigate the interaction of their electronic subsystems with carbon. One of the elements convenient for filling pores of carbon materials is bromine. Impregnation of nanoporous carbon samples with bromine causes the occurrence of the processes of micropore filling, monolayer adsorption, and intercalation. It has been found that samples impregnated with bromine substantially change their electrical and galvanomagnetic properties, and these changes depend on the structure of the samples. It has been shown that, if in the skeleton of a porous carbon sample there is a fraction of graphite clusters, the impregnation of the sample with bromine increases the concentration of charged carriers (holes). But when the sample has a quasi-amorphous structure, the injection of bromine into the sample leads to the appearance of a certain concentration of electrons in addition to charged mobile holes of the initial sample; i.e., the electrical conductivity becomes bipolar. In the former case, bromine molecules intercalate graphite clusters and, since bromine is an acceptor during intercalation of graphite, the hole concentration in the carbon skeleton network increases. In the latter case, bromine molecules can only be adsorbed on pore walls. As a result, the adsorption interaction between the electron shells of bromine molecules and the carbon surface leads to the formation of a donor layer near the surface and to the generation of electrons in the carbon skeleton network.

Design and modeling of an SJ infrared solar cell approaching upper limit of theoretical efficiency

NASA Astrophysics Data System (ADS)

Sahoo, G. S.; Mishra, G. P.

2018-01-01

Recent trends of photovoltaics account for the conversion efficiency limit making them more cost effective. To achieve this we have to leave the golden era of silicon cell and make a path towards III-V compound semiconductor groups to take advantages like bandgap engineering by alloying these compounds. In this work we have used a low bandgap GaSb material and designed a single junction (SJ) cell with a conversion efficiency of 32.98%. SILVACO ATLAS TCAD simulator has been used to simulate the proposed model using both Ray Tracing and Transfer Matrix Method (under 1 sun and 1000 sun of AM1.5G spectrum). A detailed analyses of photogeneration rate, spectral response, potential developed, external quantum efficiency (EQE), internal quantum efficiency (IQE), short-circuit current density (JSC), open-circuit voltage (VOC), fill factor (FF) and conversion efficiency (η) are discussed. The obtained results are compared with previously reported SJ solar cell reports.

Pronounced Photovoltaic Response from Multilayered Transition-Metal Dichalcogenides PN-Junctions.

PubMed

Memaran, Shahriar; Pradhan, Nihar R; Lu, Zhengguang; Rhodes, Daniel; Ludwig, Jonathan; Zhou, Qiong; Ogunsolu, Omotola; Ajayan, Pulickel M; Smirnov, Dmitry; Fernández-Domínguez, Antonio I; García-Vidal, Francisco J; Balicas, Luis

2015-11-11

Transition metal dichalcogenides (TMDs) are layered semiconductors with indirect band gaps comparable to Si. These compounds can be grown in large area, while their gap(s) can be tuned by changing their chemical composition or by applying a gate voltage. The experimental evidence collected so far points toward a strong interaction with light, which contrasts with the small photovoltaic efficiencies η ≤ 1% extracted from bulk crystals or exfoliated monolayers. Here, we evaluate the potential of these compounds by studying the photovoltaic response of electrostatically generated PN-junctions composed of approximately 10 atomic layers of MoSe2 stacked onto the dielectric h-BN. In addition to ideal diode-like response, we find that these junctions can yield, under AM-1.5 illumination, photovoltaic efficiencies η exceeding 14%, with fill factors of ~70%. Given the available strategies for increasing η such as gap tuning, improving the quality of the electrical contacts, or the fabrication of tandem cells, our study suggests a remarkable potential for photovoltaic applications based on TMDs.

Sources, transport and alterations of metal compounds: an overview. I. Arsenic, beryllium, cadmium, chromium, and nickel.

PubMed Central

Fishbein, L

1981-01-01

An overview is presented of the current state of knowledge of the salient aspects of the sources, transport, and alterations of arsenic, beryllium, cadmium, chromium, and nickel. This information is considered vital for a better assessment of the scope of potential human hazard to these ubiquitous toxicants and their compounds. Stress is focused on both natural and industrial activities, particularly on the latter's projected trends. Increasing use patterns per se of most of these metals, as well as aspects of waste disposal and the anticipated increased combustion of fossil fuels for power generation and space heating (particularly in the United States), are major causes of potential health concern. Additionally, attention is drawn to the need for increased research to fill the gaps in our knowledge in these vital areas, all in the hope of permitting a more facile identification and quantification of the potential hazard to exposure to these agents. PMID:7023934

Fusion of Potentiometric & Voltammetric Electronic Tongue for Classification of Black Tea Taste based on Theaflavins (TF) Content

NASA Astrophysics Data System (ADS)

Bhattacharyya, Nabarun; Legin, Andrey; Papieva, Irina; Sarkar, Subrata; Kirsanov, Dmitry; Kartsova, Anna; Ghosh, Arunangshu; Bandyopadhyay, Rajib

2011-09-01

Black tea is an extensively consumed beverage worldwide with an expanding market. The final quality of black tea depends upon number of chemical compounds present in the tea. Out of these compounds, theaflavins (TF), which is responsible for astringency in black tea, plays an important role in determining the final taste of the finished black tea. The present paper reports our effort to correlate the theaflavins contents with the voltammetric and potentiometric electronic tongue (e-tongue) data. Noble metal-based electrode array has been used for collecting data though voltammetric electronic tongue where as liquid filled membrane based electrodes have been used for potentiometric electronic tongue. Black tea samples with tea taster score and biochemical results have been collected from Tea Research Association, Tocklai, India for the analysis purpose. In this paper, voltammetric and potentiometric e-tongue responses are combined to demonstrate improvement of cluster formation among tea samples with different ranges of TF values.

New materials and structures for photovoltaics

NASA Astrophysics Data System (ADS)

Zunger, Alex; Wagner, S.; Petroff, P. M.

1993-01-01

Despite the fact that over the years crystal chemists have discovered numerous semiconducting substances, and that modern epitaxial growth techniques are able to produce many novel atomic-scale architectures, current electronic and opto-electronic technologies are based but on a handful of ˜10 traditional semiconductor core materials. This paper surveys a number of yet-unexploited classes of semiconductors, pointing to the much-needed research in screening, growing, and characterizing promising members of these classes. In light of the unmanageably large number of a-priori possibilities, we emphasize the role that structural chemistry and modern computer-aided design must play in screening potentially important candidates. The basic classes of materials discussed here include nontraditional alloys, such as non-isovalent and heterostructural semiconductors, materials at reduced dimensionality, including superlattices, zeolite-caged nanostructures and organic semiconductors, spontaneously ordered alloys, interstitial semiconductors, filled tetrahedral structures, ordered vacancy compounds, and compounds based on d and f electron elements. A collaborative effort among material predictor, material grower, and material characterizer holds the promise for a successful identification of new and exciting systems.

Iodine Intercalation of Bundles of Single Wall Carbon Nanotubes (SWNT)

NASA Astrophysics Data System (ADS)

Grigorian, L.; Fang, S. L.; Williams, K. A.; Sumanasekera, G. U.; Dickey, E. C.; Eklund, P. C.; Pennycock, S.; Rinzler, A. G.; Smalley, R. E.

1998-03-01

We have been able to intercalate iodine into the interstitial channels within the rope lattice by direct contact of SWNT mats with molten iodine. These continuously filled channels were observed by Z-contrast STEM imaging. The intercalated iodine atoms provide a ``chemical wedge'' which expands the rope lattice as found from x-ray powder diffraction. At low doping level, Raman-active modes and photoluminescence were used to identify the intercalated species as (I_3)^-I2 linear polyiodide chains. The observed upshift of the high-frequency tangential Raman mode, as well as decreased values of four-probe electrical resistance and thermopower are all consistent with electron transfer from SWNT to iodine. At higher doping level, another iodine-SWNT compound was formed as evidenced by a different x-ray diffraction pattern and Raman spectrum. This new compound exhibits a number of new Raman lines, apparently unrelated to the intercalated iodine, in addition to the usual SWNT Raman modes. We discuss possible mechanisms responsible for activating new Raman modes in SWNT.

Nanostructure and thermal properties of melt compounded PE/clay nanocomposites filled with an organosilylated montmorillonite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scarfato, Paola, E-mail: pscarfato@unisa.it; BAM - Federal Institute for Materials Research and Testing, 7.5 Technical Properties of Polymeric Materials, Unter den Eichen 87 - 12205 Berlin; Incarnato, Loredana

In this work we report on the functionalization of a natural sodium montmorillonite (MMT) with (3-glycidyloxypropyl)trimethoxysilane by a silylation procedure and on its use as nanofiller in melt compounding of polyethylene nanocomposites. The obtained organosilylated clay showed higher interlayer spacing than the original MMT and higher thermal stability with respect to most of commercial organoclays modified with alkylammonium salts. Its addition (at 5wt%) to two different polyethylene matrices (a low density polyethylene, LDPE, and a high density polyethylene, HDPE), processed in a pilot-scale twin-screw extruder, allowed to produce hybrids with nanoscale dispersion of the filler, as demonstrated by X-ray diffraction.more » Thermogravimetric and differential scanning thermal analyses point out that the obtained nanocomposites do not show noticeable changes in the thermal behavior of both LDPE and HDPE, even if a slight reduction in the overall bulk crystallinity was observed in presence of the nanofillers.« less

Molecular simulations enlighten the binding mode of quercetin to lipoxygenase-3.

PubMed

Fiorucci, Sébastien; Golebiowski, Jérôme; Cabrol-Bass, Daniel; Antonczak, Serge

2008-11-01

Inhibition of lipoxygenases (LOXs) by flavonoid compounds is now well documented, but the description of the associated mechanism remains controversial due to a lack of information at the molecular level. For instance, X-ray determination of quercetin/LOX-3 system has led to a structure where the enzyme was cocrystallized with a degradation product of the substrate, which rendered the interpretation of the reported interactions between this flavonoid compound and the enzyme difficult. Molecular modeling simulations can in principle allow obtaining precious insights that could fill this lack of structural information. Thus, in this study, we have investigated various binding modes of quercetin to LOX-3 enzyme in order to understand the first step of the inhibition process, that is the association of the two entities. Molecular dynamics simulations and free energy calculations suggest that quercetin binds the metal center via its 3-hydroxychromone function. Moreover, enzyme/substrate interactions within the cavity impose steric hindrances to quercetin that may activate a direct dioxygen addition on the substrate. (c) 2008 Wiley-Liss, Inc.

Fabrication of gas impervious edge seal for a bipolar gas distribution assembly for use in a fuel cell

DOEpatents

Kaufman, Arthur; Werth, John

1986-01-01

A bipolar gas reactant distribution assembly for use in a fuel cell is disclosed, the assembly having a solid edge seal to prevent leakage of gaseous reactants wherein a pair of porous plates are provided with peripheral slits generally parallel to, and spaced apart from two edges of the plate, the slit being filled with a solid, fusible, gas impervious edge sealing compound. The plates are assembled with opposite faces adjacent one another with a layer of a fusible sealant material therebetween the slits in the individual plates being approximately perpendicular to one another. The plates are bonded to each other by the simultaneous application of heat and pressure to cause a redistribution of the sealant into the pores of the adjacent plate surfaces and to cause the edge sealing compound to flow and impregnate the region of the plates adjacent the slits and comingle with the sealant layer material to form a continuous layer of sealant along the edges of the assembled plates.

Rapid experimental measurements of physicochemical properties to inform models and testing.

PubMed

Nicolas, Chantel I; Mansouri, Kamel; Phillips, Katherine A; Grulke, Christopher M; Richard, Ann M; Williams, Antony J; Rabinowitz, James; Isaacs, Kristin K; Yau, Alice; Wambaugh, John F

2018-05-02

The structures and physicochemical properties of chemicals are important for determining their potential toxicological effects, toxicokinetics, and route(s) of exposure. These data are needed to prioritize the risk for thousands of environmental chemicals, but experimental values are often lacking. In an attempt to efficiently fill data gaps in physicochemical property information, we generated new data for 200 structurally diverse compounds, which were rigorously selected from the USEPA ToxCast chemical library, and whose structures are available within the Distributed Structure-Searchable Toxicity Database (DSSTox). This pilot study evaluated rapid experimental methods to determine five physicochemical properties, including the log of the octanol:water partition coefficient (known as log(K ow ) or logP), vapor pressure, water solubility, Henry's law constant, and the acid dissociation constant (pKa). For most compounds, experiments were successful for at least one property; log(K ow ) yielded the largest return (176 values). It was determined that 77 ToxPrint structural features were enriched in chemicals with at least one measurement failure, indicating which features may have played a role in rapid method failures. To gauge consistency with traditional measurement methods, the new measurements were compared with previous measurements (where available). Since quantitative structure-activity/property relationship (QSAR/QSPR) models are used to fill gaps in physicochemical property information, 5 suites of QSPRs were evaluated for their predictive ability and chemical coverage or applicability domain of new experimental measurements. The ability to have accurate measurements of these properties will facilitate better exposure predictions in two ways: 1) direct input of these experimental measurements into exposure models; and 2) construction of QSPRs with a wider applicability domain, as their predicted physicochemical values can be used to parameterize exposure models in the absence of experimental data. Published by Elsevier B.V.

Optimization and evaluation of multi-bed adsorbent tube method in collection of volatile organic compounds

NASA Astrophysics Data System (ADS)

Ho, Steven Sai Hang; Wang, Liqin; Chow, Judith C.; Watson, John G.; Xue, Yonggang; Huang, Yu; Qu, Linli; Li, Bowei; Dai, Wenting; Li, Lijuan; Cao, Junji

2018-04-01

The feasibility of using adsorbent tubes to collect volatile organic compounds (VOCs) has been demonstrated since the 1990's and standardized as Compendium Method TO-17 by the U.S. Environmental Protection Agency (U.S EPA). This paper investigates sampling and analytical variables on concentrations of 57 ozone (O3) precursors (C2-C12 aliphatic and aromatic VOCs) specified for the Photochemical Assessment Monitoring Station (PAMS). Laboratory and field tests examined multi-bed adsorbent tubes containing a sorbate combination of Tenax TA, Carbograph 1 TD, and Carboxen 1003. Analyte stabilities were influenced by both collection tube temperature and ambient O3 concentrations. Analytes degraded during storage, while blank levels were elevated by passive adsorption. Adsorbent tube storage under cold temperatures (- 10 °C) in a preservation container filled with solid silica gel and anhydrous calcium sulfate (CaSO4) ensured sample integrity. A high efficiency (> 99%) O3 scrubber (i.e., copper coil tube filled with saturated potassium iodide [KI]) removed O3 (i.e., < 200 ppbv) from the air stream with a sampling capacity of 30 h. Water vapor scrubbers interfered with VOC measurements. The optimal thermal desorption-gas chromatography/mass spectrometry (TD-GC/MS) desorption time of 8 min was found at 330 °C. Good linearity (R2 > 0.995) was achieved for individual analyte calibrations (with the exception of acetylene) for mixing ratios of 0.08-1.96 ppbv. The method detection limits (MDLs) were below 0.055 ppbv for a 3 L sample volume. Replicate analyses showed relative standard deviations (RSDs) of < 10%, with the majority of the analytes within < 5%.

Estrogen Receptor Binding Affinity of Food Contact Material Components Estimated by QSAR.

PubMed

Sosnovcová, Jitka; Rucki, Marián; Bendová, Hana

2016-09-01

The presented work characterized components of food contact materials (FCM) with potential to bind to estrogen receptor (ER) and cause adverse effects in the human organism. The QSAR Toolbox, software application designed to identify and fill toxicological data gaps for chemical hazard assessment, was used. Estrogen receptors are much less of a lock-and-key interaction than highly specific ones. The ER is nonspecific enough to permit binding with a diverse array of chemical structures. There are three primary ER binding subpockets, each with different requirements for hydrogen bonding. More than 900 compounds approved as of FCM components were evaluated for their potential to bind on ER. All evaluated chemicals were subcategorized to five groups with respect to the binding potential to ER: very strong, strong, moderate, weak binder, and no binder to ER. In total 46 compounds were characterized as potential disturbers of estrogen receptor. Among the group of selected chemicals, compounds with high and even very high affinity to the ER binding subpockets were found. These compounds may act as gene activators and cause adverse effects in the organism, particularly during pregnancy and breast-feeding. It should be considered to carry out further in vitro or in vivo tests to confirm their potential to disturb the regulation of physiological processes in humans by abnormal ER signaling and subsequently remove these chemicals from the list of approved food contact materials. Copyright© by the National Institute of Public Health, Prague 2016

Three new d10 transition metal selenites containing PO4 tetrahedron: Cd7(HPO4)2(PO4)2(SeO3)2, Cd6(PO4)1.34(SeO3)4.66 and Zn3(HPO4)(SeO3)2(H2O)

NASA Astrophysics Data System (ADS)

Ma, Yun-Xiang; Gong, Ya-Ping; Hu, Chun-li; Mao, Jiang-Gao; Kong, Fang

2018-06-01

Three new d10 transition metal selenites containing PO4 tetrahedron, namely, Cd7(HPO4)2(PO4)2(SeO3)2 (1), Cd6(PO4)1.34(SeO3)4.66 (2) and Zn3(HPO4)(SeO3)2(H2O) (3), have been synthesized by hydrothermal reaction. They feature three different structural types. Compound 1 exhibits a novel 3D network composed of 3D cadmium selenite open framework with phosphate groups filled in the 1D helical tunnels. The structure of compound 2 displays a new 3D framework consisted of 2D cadmium oxide layers bridged by SeO3 and PO4 groups. Compound 3 is isostructural with the reported solids of Co3(SeO3)3-x(PO3OH)x(H2O) when x is equal to 1.0. Its structure could be viewed as a 3D zinc oxide open skeleton with SeO3 and HPO4 polyhedra attached on the wall of the tunnels. They represent the only examples in metal selenite phosphates in addition to the above cobalt compounds. Optical diffuse reflectance spectra revealed that these solids are insulators, which are consistent with the results of band structure computations based on DFT algorithm.

Search for thermoelectrics with high figure of merit in half-Heusler compounds with multinary substitution

NASA Astrophysics Data System (ADS)

Choudhary, Mukesh K.; Ravindran, P.

2018-04-01

In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semi-classical Boltzmann transport theory. Our band structure calculations show that Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has semiconducting behavior with indirect band gap value of 0.98 eV which follow the empirical rule of 18 valence-electron content to bring semiconductivity in half Heusler compounds, indicating that one can have semiconducting behavior in multinary phase of half Heusler compounds if they full fill the 18 VEC rule and this open-up the possibility of designing thermoelectrics with high figure of merit in half Heusler compounds. We show that at high temperature of around 700K Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has high thermoelectric figure of merit of ZT = 1.05 which is higher than that of TiCoSb (˜ 0.95) suggesting that by going from ternary to multinary phase system one can enhance the thermoelectric figure of merit at higher temperatures.

Targeting Programmed Cell Death Using Small-Molecule Compounds to Improve Potential Cancer Therapy.

PubMed

Ke, Bowen; Tian, Mao; Li, Jingjing; Liu, Bo; He, Gu

2016-11-01

Evasion of cell death is one of the hallmarks of cancer cells, beginning with long-established apoptosis and extending to other new forms of cell death. An elaboration of cell death pathways thus will contribute to a better understanding of cancer pathogenesis and therapeutics. With the recent substantial biochemical and genetic explorations of cell death subroutines, their classification has switched from primarily morphological to more molecular definitions. According to their measurable biochemical features and intricate mechanisms, cell death subroutines can be divided into apoptosis, autophagic cell death, mitotic catastrophe, necroptosis, parthanatos, ferroptosis, pyroptosis, pyronecrosis, anoikis, cornification, entosis, and NETosis. Supportive evidence has gradually revealed the prime molecular mechanisms of each subroutine and thus providing series of possible targets in cancer therapy, while the intricate relationships between different cell death subroutines still remain to be clarified. Over the past decades, cancer drug discovery has significantly benefited from the use of small-molecule compounds to target classical modalities of cell death such as apoptosis, while newly identified cell death subroutines has also emerging their potential for cancer drug discovery in recent years. In this review, we comprehensively focus on summarizing 12 cell death subroutines and discussing their corresponding small-molecule compounds in potential cancer therapy. Together, these inspiring findings may provide more evidence to fill in the gaps between cell death subroutines and small-molecule compounds to better develop novel cancer therapeutic strategies. © 2016 Wiley Periodicals, Inc.

Explosive detection technology

NASA Astrophysics Data System (ADS)

Doremus, Steven; Crownover, Robin

2017-05-01

The continuing proliferation of improvised explosive devices is an omnipresent threat to civilians and members of military and law enforcement around the world. The ability to accurately and quickly detect explosive materials from a distance would be an extremely valuable tool for mitigating the risk posed by these devices. A variety of techniques exist that are capable of accurately identifying explosive compounds, but an effective standoff technique is still yet to be realized. Most of the methods being investigated to fill this gap in capabilities are laser based. Raman spectroscopy is one such technique that has been demonstrated to be effective at a distance. Spatially Offset Raman Spectroscopy (SORS) is a technique capable of identifying chemical compounds inside of containers, which could be used to detect hidden explosive devices. Coherent Anti-Stokes Raman Spectroscopy (CARS) utilized a coherent pair of lasers to excite a sample, greatly increasing the response of sample while decreasing the strength of the lasers being used, which significantly improves the eye safety issue that typically hinders laser-based detection methods. Time-gating techniques are also being developed to improve the data collection from Raman techniques, which are often hindered fluorescence of the test sample in addition to atmospheric, substrate, and contaminant responses. Ultraviolet based techniques have also shown significant promise by greatly improved signal strength from excitation of resonance in many explosive compounds. Raman spectroscopy, which identifies compounds based on their molecular response, can be coupled with Laser Induced Breakdown Spectroscopy (LIBS) capable of characterizing the sample's atomic composition using a single laser.

[A novel compound heterozygous mutation in ABCA3 gene in a child with diffuse parenchymal lung disease].

PubMed

Bao, Y M; Liu, X L; Liu, X L; Chen, J H; Zheng, Y J

2017-11-02

Objective: To summarize the clinical characteristics of the diffuse parenchymal lung diseases in a child caused by a novel compound heterozygous ABCA3 mutation and explore the association between the phenotype and ABCA3 mutation. Method: The clinical material of a patient diagnosed with diffuse parenchymal lung disease with ABCA3 mutation in December 2016 in Shenzhen Children's Hospital was analyzed. The information about ABCA3 gene mutation updated before April, 2017 was searched and collected from the gene databases (including 1000Genomes, HGMD, EXAC) and the literatures (including Wanfang Chinese database and Pubmed). Result: The girl was one year and nine months old. She presented with chronic cough, tachypnea, cyanosis and failure to thrive since she was one year and three months old. Her condition gradually deteriorated after she was empirically treated. Physical examination showed malnutrition, tachypnea and clubbed-fingers. Her high resolution computed tomography (HRCT) revealed diffused ground-glass opacities, thickened interlobular septum, and multiple subpleural small air-filled lung cysts. The second generation sequencing study identified a novel compound heterozygous mutation (c.1755delC+c.2890G>A) in her ABCA3 gene, which derived respectively from her parents and has not been reported in the database and the literatures mentioned above. Conclusion: c.1755delC+c.2890G>A is a new kind of compound heterozygous mutation in ABCA3, which can cause children's diffuse parenchymal lung disease. Its phenotype is related to its genotype.

Interface characterization of Cu-Mo coating deposited on Ti-Al alloys by arc spraying

NASA Astrophysics Data System (ADS)

Bai, Shengqiang; Li, Fei; Wu, Ting; Yin, Xianglin; Shi, Xun; Chen, Lidong

2015-03-01

Cu-Mo pseudobinary alloys are promising candidates as electrode materials in CoSb3-based skutterudite thermoelectric (TE) devices for TE power generation. In this study, Cu-Mo coatings were deposited onto Ti-Al substrates by applying a dual-wire electric arc spraying coating technique. The microstructure of the surfaces, cross sections and coating interfaces were analyzed by scanning electron microscopy (SEM) and energy dispersion spectrometry (EDS). Cu-Mo coatings showed a typical banded splat with compact microstructures, and have no coarse pores nor micro-cracks. The thermal shock resistance of the Cu-Mo coating was also investigated to show good combinations with Ti-Al substrates. After 50 thermal shock cycles, there were no cracks observed at the interface. In contrast, the test of the thermal shock resistance of the Cu coating on the Ti-Al substrate was also investigated. Due to a large difference in the thermal expansion coefficients between Cu and Ti-Al alloys, the Cu coating flaked from the Ti-Al substrate completely after 10 thermal shock cycles. The contact resistivity of the Ti-Al/Cu-Mo interface was about 1.6 μΩṡcm2 and this value was unchanged after 50 thermal shock cycles, indicating the low electric resistance and high thermal stability of the Cu-Mo/Ti-Al interface.

Foeniculum vulgare Mill: A Review of Its Botany, Phytochemistry, Pharmacology, Contemporary Application, and Toxicology

PubMed Central

Patel, Vainav V.; Bandivdekar, Atmaram H.

2014-01-01

Foeniculum vulgare Mill commonly called fennel has been used in traditional medicine for a wide range of ailments related to digestive, endocrine, reproductive, and respiratory systems. Additionally, it is also used as a galactagogue agent for lactating mothers. The review aims to gather the fragmented information available in the literature regarding morphology, ethnomedicinal applications, phytochemistry, pharmacology, and toxicology of Foeniculum vulgare. It also compiles available scientific evidence for the ethnobotanical claims and to identify gaps required to be filled by future research. Findings based on their traditional uses and scientific evaluation indicates that Foeniculum vulgare remains to be the most widely used herbal plant. It has been used for more than forty types of disorders. Phytochemical studies have shown the presence of numerous valuable compounds, such as volatile compounds, flavonoids, phenolic compounds, fatty acids, and amino acids. Compiled data indicate their efficacy in several in vitro and in vivo pharmacological properties such as antimicrobial, antiviral, anti-inflammatory, antimutagenic, antinociceptive, antipyretic, antispasmodic, antithrombotic, apoptotic, cardiovascular, chemomodulatory, antitumor, hepatoprotective, hypoglycemic, hypolipidemic, and memory enhancing property. Foeniculum vulgare has emerged as a good source of traditional medicine and it provides a noteworthy basis in pharmaceutical biology for the development/formulation of new drugs and future clinical uses. PMID:25162032

Fungi treated with small chemicals exhibit increased antimicrobial activity against facultative bacterial and yeast pathogens.

PubMed

Zutz, Christoph; Bandian, Dragana; Neumayer, Bernhard; Speringer, Franz; Gorfer, Markus; Wagner, Martin; Strauss, Joseph; Rychli, Kathrin

2014-01-01

For decades, fungi have been the main source for the discovery of novel antimicrobial drugs. Recent sequencing efforts revealed a still high number of so far unknown "cryptic" secondary metabolites. The production of these metabolites is presumably epigenetically silenced under standard laboratory conditions. In this study, we investigated the effect of six small mass chemicals, of which some are known to act as epigenetic modulators, on the production of antimicrobial compounds in 54 spore forming fungi. The antimicrobial effect of fungal samples was tested against clinically facultative pathogens and multiresistant clinical isolates. In total, 30 samples of treated fungi belonging to six different genera reduced significantly growth of different test organisms compared to the untreated fungal sample (growth log reduction 0.3-4.3). For instance, the pellet of Penicillium restrictum grown in the presence of butyrate revealed significant higher antimicrobial activity against Staphylococcus (S.) aureus and multiresistant S. aureus strains and displayed no cytotoxicity against human cells, thus making it an ideal candidate for antimicrobial compound discovery. Our study shows that every presumable fungus, even well described fungi, has the potential to produce novel antimicrobial compounds and that our approach is capable of rapidly filling the pipeline for yet undiscovered antimicrobial substances.

Fungi Treated with Small Chemicals Exhibit Increased Antimicrobial Activity against Facultative Bacterial and Yeast Pathogens

PubMed Central

Zutz, Christoph; Bandian, Dragana; Neumayer, Bernhard; Speringer, Franz; Wagner, Martin; Strauss, Joseph

2014-01-01

For decades, fungi have been the main source for the discovery of novel antimicrobial drugs. Recent sequencing efforts revealed a still high number of so far unknown “cryptic” secondary metabolites. The production of these metabolites is presumably epigenetically silenced under standard laboratory conditions. In this study, we investigated the effect of six small mass chemicals, of which some are known to act as epigenetic modulators, on the production of antimicrobial compounds in 54 spore forming fungi. The antimicrobial effect of fungal samples was tested against clinically facultative pathogens and multiresistant clinical isolates. In total, 30 samples of treated fungi belonging to six different genera reduced significantly growth of different test organisms compared to the untreated fungal sample (growth log reduction 0.3–4.3). For instance, the pellet of Penicillium restrictum grown in the presence of butyrate revealed significant higher antimicrobial activity against Staphylococcus (S.) aureus and multiresistant S. aureus strains and displayed no cytotoxicity against human cells, thus making it an ideal candidate for antimicrobial compound discovery. Our study shows that every presumable fungus, even well described fungi, has the potential to produce novel antimicrobial compounds and that our approach is capable of rapidly filling the pipeline for yet undiscovered antimicrobial substances. PMID:25121102

The Solidification Behavior of AA2618 Aluminum Alloy and the Influence of Cooling Rate

PubMed Central

Liu, Yulin; Liu, Ming; Luo, Lei; Wang, Jijie; Liu, Chunzhong

2014-01-01

In AA2618 aluminum alloy, the iron- and nickel-rich intermetallics formed during solidification are of great effect on the mechanical properties of the alloy at both room temperature and elevated temperatures. However, the solidification behavior of the alloy and the formation mechanism of the intermetallics during solidification of the alloy are not clear. This research fills the gap and contributes to understanding the intermetallic of the alloy. The results showed that cooling rate was of great influence on the formation of the intermetallics. Under the condition of slow cooling, the as-cast microstructures of the alloy were complex with many coarse eutectic compounds including Al9FeNi, Al7(CuNi)5, Si, Al2Cu and Al2CuMg. The phase Al9FeNi was the dominant intermetallic compound, which precipitated at the earlier stage of the solidification by eutectic reaction L → α-Al + Al9FeNi. Increasing the cooling rate would suppress the formation of the coarse eutectic intermetallics. Under the condition of near-rapid cooling, the as-cast microstructures of the alloy consisted of metastable intermetallics Al9FeNi and Al2Cu; the equilibrium eutectic compounds were suppressed. This research concluded that intermetallics could be refined to a great extent by near-rapid cooling. PMID:28788281

Chiral analysis of UV nonabsorbing compounds by capillary electrophoresis using macrocyclic antibiotics: 1. Separation of aspartic and glutamic acid enantiomers.

PubMed

Bednar, P; Aturki, Z; Stransky, Z; Fanali, S

2001-07-01

Glycopeptide antibiotics, namely vancomycin or teicoplanin, were evaluated in capillary electrophoresis for the analysis of UV nonabsorbing compounds such as aspartic and glutamic acid enantiomers. Electrophoretic runs were performed in laboratory-made polyacrylamide-coated capillaries using the partial filling-counter current method in order to avoid the presence on the detector path of the absorbing chiral selector. The background electrolyte consisted of an aqueous or aqueous-organic buffer in the pH range of 4.5-6.5 of sorbic acid/histidine and the appropriate concentration of chiral selector. Several experimental parameters such as antibiotic concentration and type, buffer pH, organic modifier, type and concentration of absorbing co-ion (for the indirect UV detection) were studied in order to find the optimum conditions for the chiral resolution of the two underivatized amino acids in their enantiomers. Among the two investigated chiral selectors, vancomycin resulted to be the most useful chiral selector allowing relatively high chiral resolution of the studied compounds even at low concentration. The optimized method (10 mM sorbic acid/histidine, pH 5, and 10 mM of vancomycin) was used for the analysis of real samples such as teeth dentine and beer.

Co-liquefaction with acetone and GC analysis of volatile compounds in exhaled breath as lung cancer biomarkers

PubMed Central

Jouyban, Abolghasem; Djozan, Djavanshir; Mohammadandashti, Parastou; Alizadeh-Nabil, Aliakbar; Ghorbanpour, Hooshangh; Khoubnasabjafari, Maryam; Mohammadzadeh, Mohammad

2017-01-01

Introduction: A simple, rapid and low cost method for enrichment of volatile organic compounds (VOCs) from exhaled breath (EB) is presented. Methods: A 1000 mL home-made extraction device was filled with EB. The VOCs were extracted and condensed in 0.5 mL acetone. Recognition of volatiles in the real studied EB samples was performed by a GC-MS. Results: The method displays an extraction efficiency of >86% with the enrichment factor of 1929 for octanal. Limits of detection and quantification, and linear dynamic range were 0.008, 0.026 and 0.026-400 ng/mL respectively. Analysis of real samples showed the existence of more than 100 compounds in EB of healthy volunteers and patients with lung cancer before and after treatment. Exhaled octanal concentration was significantly higher in lung cancer patient than in healthy volunteers and lung cancer patient after treatment. Conclusion: Having used the proposed approach, high extraction recovery (up to 86%) was attained for the lung cancer marker, octanal, as an important biomarker. Our findings on smaples of EB of healthy controls and patients with lung cancer before and after treatment provide complelling evidence upon the effectiveness of the developed method. PMID:28752074

Electrodynamics in cylindrical symmetry in the magnetic plasma state

NASA Astrophysics Data System (ADS)

López-Bara, F. I.; López-Aguilar, F.

2018-05-01

Excited states in magnetic structures of the so-called spin-ices and in some artificial magnetic materials present a behaviour as being a magnetic neutral plasma. In this state the electromagnetic waves in confined systems (waveguides) filled with materials with magnetic charges are able to transmit information and energy. In the natural spin-ices, the difficulty is the very low temperature for which these magnetic entities appear, whose phenomenology under the electromagnetic interaction is that of solids containing magnetic charges. However, similar behaviour may be present in other compounds at higher temperatures, even at room temperature and they are named artificial spin-ice compounds. This analysis is addressed to obtain theoretical results about magnetic responses and frequency-dependent magnetricity. The key physical magnitudes are the plasmon frequency () which is related to the cut-off frequency in a wave guide and the effective inertial masses () of these magnetic charges. All properties of the electromagnetic propagation in these compounds with effective magnetic monopoles depend on and m. This is carried out including the dissipative forces among magnetic charges which give new characteristic features to the electromagnetic propagation. The main goal of this work is the analysis of these electromagnetic properties in order to find possible circuital applications of these materials to be utilized by devices.

Effect of bottling and storage on the migration of plastic constituents in Spanish bottled waters.

PubMed

Guart, Albert; Bono-Blay, Francisco; Borrell, Antonio; Lacorte, Silvia

2014-08-01

Bottled water is packaged in either glass or, to a large extent, in plastic bottles with metallic or plastic caps of different material, shape and colour. Plastic materials are made of one or more monomers and several additives that can eventually migrate into water, either during bottle manufacturing, water filling or storage. The main objective of the present study was to carry out a comprehensive assessment of the quality of the Spanish bottled water market in terms of (i) migration of plastic components or additives during bottling and during storage and (ii) evaluation of the effect of the packaging material and bottle format on the migration potential. The compounds investigated were 5 phthalates, diethylhexyl adipate, alkylphenols and bisphenol A. A set of 362 bottled water samples corresponding to 131 natural mineral waters and spring waters sources and 3 treated waters of several commercial brands were analysed immediately after bottling and after one-year storage (a total of 724 samples). Target compounds were detected in 5.6% of the data values, with diethyl hexyl phthalate and bisphenol A being the most ubiquitous compounds detected. The total daily intake was estimated and a comparison with reference values was indicated. Copyright © 2014 Elsevier Ltd. All rights reserved.

The life sulfuric: microbial ecology of sulfur cycling in marine sediments.

PubMed

Wasmund, Kenneth; Mußmann, Marc; Loy, Alexander

2017-08-01

Almost the entire seafloor is covered with sediments that can be more than 10 000 m thick and represent a vast microbial ecosystem that is a major component of Earth's element and energy cycles. Notably, a significant proportion of microbial life in marine sediments can exploit energy conserved during transformations of sulfur compounds among different redox states. Sulfur cycling, which is primarily driven by sulfate reduction, is tightly interwoven with other important element cycles (carbon, nitrogen, iron, manganese) and therefore has profound implications for both cellular- and ecosystem-level processes. Sulfur-transforming microorganisms have evolved diverse genetic, metabolic, and in some cases, peculiar phenotypic features to fill an array of ecological niches in marine sediments. Here, we review recent and selected findings on the microbial guilds that are involved in the transformation of different sulfur compounds in marine sediments and emphasise how these are interlinked and have a major influence on ecology and biogeochemistry in the seafloor. Extraordinary discoveries have increased our knowledge on microbial sulfur cycling, mainly in sulfate-rich surface sediments, yet many questions remain regarding how sulfur redox processes may sustain the deep-subsurface biosphere and the impact of organic sulfur compounds on the marine sulfur cycle. © 2017 The Authors. Environmental Microbiology published by Society for Applied Microbiology and John Wiley & Sons Ltd.

Carotenoids, vitamins (A, B2, C and E) and total folate of traditional foods from Black Sea Area countries.

PubMed

Sanches-Silva, Ana; Albuquerque, Tânia G; Finglas, Paul; Ribeiro, Tiago; Valente, Ana; Vasilopoulou, Effie; Trichopoulou, Antonia; Alexieva, Iordanka; Boyko, Nadiya; Costea, Cármen-Eugenia; Hayran, Osman; Jorjadze, Mariam; Kaprelyants, Leonid; Karpenko, Dmitry; D'Antuono, L Filippo; Costa, Helena S

2013-11-01

Carotenoids, vitamins (A, B2, C and E) and total folate are related to health promotion. However, there are still many food matrices for which the content of these compounds is not available. In order to fill this gap, traditional foods from Black Sea Area countries (BSAC) were analysed in order to investigate their potential health benefits. The most abundant carotenoid was β-carotene. Plum jam was the sample with the highest β-carotene content (608 µg 100 g(-1) edible portion). The group of vegetables and vegetable-based foods contributed most to β-carotene content. Evergreen cherry laurel presented the highest l-ascorbic acid content (29.9 mg 100 g(-1) edible portion), while the highest riboflavin and total folate contents were found for roasted sunflower seeds. Approximately 61% of the analysed samples showed quantifiable amounts of α-tocopherol but did not contain retinol. Despite the great variability in the content of carotenoids, vitamins and total folate, most of the analysed traditional foods from BSAC can be considered good sources of these compounds. Therefore, owing to their putative health benefits, the consumption of those with higher contents of these compounds should be encouraged and promoted. © 2013 Society of Chemical Industry.

TreeNetViz: revealing patterns of networks over tree structures.

PubMed

Gou, Liang; Zhang, Xiaolong Luke

2011-12-01

Network data often contain important attributes from various dimensions such as social affiliations and areas of expertise in a social network. If such attributes exhibit a tree structure, visualizing a compound graph consisting of tree and network structures becomes complicated. How to visually reveal patterns of a network over a tree has not been fully studied. In this paper, we propose a compound graph model, TreeNet, to support visualization and analysis of a network at multiple levels of aggregation over a tree. We also present a visualization design, TreeNetViz, to offer the multiscale and cross-scale exploration and interaction of a TreeNet graph. TreeNetViz uses a Radial, Space-Filling (RSF) visualization to represent the tree structure, a circle layout with novel optimization to show aggregated networks derived from TreeNet, and an edge bundling technique to reduce visual complexity. Our circular layout algorithm reduces both total edge-crossings and edge length and also considers hierarchical structure constraints and edge weight in a TreeNet graph. These experiments illustrate that the algorithm can reduce visual cluttering in TreeNet graphs. Our case study also shows that TreeNetViz has the potential to support the analysis of a compound graph by revealing multiscale and cross-scale network patterns. © 2011 IEEE

Removal of diclofenac and sulfamethoxazole from synthetic municipal waste water in microcosm downflow constructed wetlands: Start-up results.

PubMed

Nowrotek, Monika; Sochacki, Adam; Felis, Ewa; Miksch, Korneliusz

2016-01-01

The objectives of this study were to investigate the start-up removal of pharmaceutical compounds diclofenac and sulfamethoxazole in microcosm downflow constructed wetlands and their effect on the performance of the studied constructed wetlands, and also to assess the effect of plants on the removal of these compounds. The experimental system that was used in this 86-day experiment consisted of 24 columns filled up to 70 cm with predominantly sandy material. Four types of columns were used (six replicates) depending on the presence of plants (Phalaris arundinacea L. var. picta L.) and the presence of pharmaceutical compounds in the influent. The influent was synthetic municipal waste water to which a mixture of 5 mg/L of diclofenac and 5 mg/L of sulfamethoxazole was added. The observed removal of diclofenac was moderate (approx. 50%) and the removal of sulfamethoxazole was relatively low (24-30%). It was found that the removal of diclofenac and sulfamethoxazole was not affected by the vegetation. The presence of diclofenac and sulfamethoxazole in the influent had significant effect on the effluent concentration of N-NO3 and the water loss in the columns, which in both cases were lower than in the control columns. The scope for further research was discussed.

Neuroimaging studies towards understanding the central effects of pharmacological cannabis products on patients with epilepsy.

PubMed

Allendorfer, Jane B; Szaflarski, Jerzy P

2017-05-01

Recent interest for the use of cannabis-derived products as therapeutic agents in the treatment of epilepsies has necessitated a reevaluation of their effects on brain and behavior. Overall, prolonged cannabis use is thought to result in functional and structural brain alterations. These effects may be dependent on a number of factors: e.g., which phytocannabinoid is used (e.g., cannabidiol (CBD) vs. tetrahyrocannabinol (THC)), the frequency of use (occasional vs. heavy), and at what age (prenatal, childhood, adulthood) the use began. However, due to the fact that there are over seven hundred constituents that make up the Cannabis sativa plant, it is difficult to determine which compound or combination of compounds is responsible for specific effects when studying recreational users. Therefore, this review focuses only on the functional MRI studies investigating the effects of specific pharmacological preparations of cannabis compounds, specifically THC, tetrahydrocannabivarin (THCV), and CBD, on brain function in healthy individuals and persons with epilepsy with references to non-epilepsy studies only to underline the gaps in research that need to be filled before cannabis-derived products are considered for a wide use in the treatment of epilepsy. This article is part of a Special Issue entitled "Cannabinoids and Epilepsy". Copyright © 2016 Elsevier Inc. All rights reserved.

Organic Compounds Complexify Transport in the Amargosa Desert—The Case for Phytotritiation

NASA Astrophysics Data System (ADS)

Stonestrom, D. A.; Luo, W.; Andraski, B. J.; Baker, R. J.; Maples, S.; Mayers, C. J.; Young, M. B.

2014-12-01

Civilian low-level radioactive waste containing organic compounds was disposed in 2- to 15-m deep unlined trenches in a 110-m deep unsaturated zone at the present-day USGS Amargosa Desert Research Site. Tritium represents the plurality of disposed activity. A plume of gas-phase contaminants surrounds the disposal area, with 60 distinct volatile organic compounds (VOCs) identified to date. The distribution of tritiated water in the unsaturated zone surrounding the disposal area is highly enigmatic, with orders of magnitude separating observed levels from those predicted by multiphase models of mass and energy transport. Peaks of tritium and VOCs are coincidently located in sediments tens of meters below the root zone, suggesting abiotic stratigraphic control on lateral transport at depth. Surprisingly, the highest observed levels of tritium occur at a depth of about 1.5 m, the base of the creosote-bush plant-community root zone, where levels of waste-derived VOCs are low (approaching atmospheric levels). Bulk water-vapor samples from shallow and deep unsaturated-zone profile hot spots were trapped as water ice in cold fingers immersed in dry ice-isopropyl alcohol filled Dewar flasks, then melted and sequentially extracted by purge-and-trap VOC degassing followed by elution through activated carbon solid-phase extraction (SPE) cartridges. Analysis of tritium activities and mass spectrometer results indicate that over 98% of tritium activity at depth is present as water, whereas about 15% of basal root zone tritium activity is present as organic compounds trapped with the water. Of these, the less-volatile compound group removed by SPE accounted for about 85% of the organic tritium activity, with mass spectrometry identifying 2-ethyl-1-hexanol as the principal compound removed. This plant-produced fatty alcohol is ubiquitous in the root zone of creosote-bush communities and represents a family of hydroxyl-containing plant produced compounds that give the plants their pungency. These findings suggest that tritiated hydroxyl groups on plant-produced organic compounds provide an important reservoir and pathway for tritium transport.

Cross-linked hyaluronic acid in pressure ulcer prevention.

PubMed

Beniamino, P; Vadalà, M; Laurino, C

2016-07-02

Long-term bedridden patients are at high risk of acquring pressure ulcers (PUs). In this group of patients, prevention is necessary to cut the health costs, improve quality of life and reduce the mortality. Here, we evaluated the effectiveness of a cross-linked hyaluronic acid (HA) as plastic bulking-agent filling and remodelling the deep dermis and subcutaneous space of the skin areas exposed to the risk of necrosis. Our work hypothesis has been to inflate a sub-dermal elastic cushion, filled with a natural ECM component, with the aim to induce a stronger tissue background resistant to the ulcerative process. All the patients had an increased risk of PUs, at the sacral, ileum or heel skin. Patients were being nursed accordingly to the standard orthopaedic ward management with a pressure relieveing air mattress. The standard protocol consisted in body mobilisation every 3 hours, 24 hours a day and accurate cleaning of the skin with liquid soap and water without any towel friction and without adding any cream or lotion for the skin protection. Our filling protocol enclosed: accurate disinfection of the skin to be injected with povidone-iodine solution, followed by a local anaesthesia with 28G 13 mm needle, injecting 1.5 ml of 1% xylocaine. Then slow, deep, subcutaneous injection of cross-linked HA was performed with a 18G long needle, in order to deliver a homogeneous, soft gel layer underneath and around the whitish erythematous skin edges at risk of ulceration. Patients' tolerability of the compound and adverse events were also recorded. There were 15 patients (78-94 years old) who participated in the study. All tolerated the procedure very well and no serious side effects were declared. No skin pressure ulceration was detected in the four weeks follow-up Conclusion: We have demonstrated the safety and tolerability of a cross-linked HA subdermal injection in PUs prevention. The compound stratifies in a soft, elastic, interstitial bulk into the deep dermis, thus reducing the exogenous pressure stress: thus, the induction of a thick hydrophilic substrate supports adequate mesenchymal and blood cells traffic to immediately restore any early or impending damage to the skin. The authors certify that there is no conflict of interest with any financial organisation regarding the material discussed in the manuscript.

Rheological behaviour, mechanical properties and morphological aspects of thermoplastic polyurethane reinforced with multiwalled carbon nanotubes

NASA Astrophysics Data System (ADS)

Russo, Pietro; Acierno, Domenico; Spena, Paola

2010-06-01

Melt blended compounds based on a film grade thermoplastic polyurethane resin filled with relatively low contents of multiwalled carbon nanotubes have been investigated. Materials, prepared through the production of a masterbatch containing 3 wt% of nanotubes and subsequent dilution of the same by addition of matrix pellets, were analyzed in the form of tapes and films always taking the neat matrix, processed in the same conditions, as the reference. Improvements of the matrix extrudability and mechanical benefits showed for all investigated composite samples have been satisfactorily interpreted by morphological observations carried out in both transmission and scanning electron microscopy.

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB6

NASA Astrophysics Data System (ADS)

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; McQueen, Tyrel M.; Rosa, Priscila F. S.; Fisk, Zachary; Drichko, Natalia

2018-05-01

A necessary element for the predicted topological state in Kondo insulator SmB6 is the hybridization gap which opens in this compound at low temperatures. In this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. At the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity is enhanced.

Groundwater quality in the Columbia Plateau, Snake River Plain, and Oahu basaltic-rock and basin-fill aquifers in the Northwestern United States and Hawaii, 1992-2010

USGS Publications Warehouse

Frans, Lonna M.; Rupert, Michael G.; Hunt, Charles D.; Skinner, Kenneth D.

2012-01-01

Oahu and the Columbia Plateau had some of the highest percentages of soil fumigant detections in groundwater in the United States. Soil fumigants are volatile organic compounds (VOCs) used as pesticides, which are applied to soils to reduce populations of plant parasitic nematodes (harmful rootworms), weeds, fungal pathogens, and other soil-borne microorganisms. They are used in Oahu and the Columbia Plateau on crops such as pineapple and potatoes. All three areas (Columbia Plateau, Snake River Plain, and Oahu) had fumigant concentrations exceeding human-health benchmarks for drinking water.

Photovoltaic static concentrator analysis

NASA Astrophysics Data System (ADS)

Almonacid, G.; Luque, A.; Molledo, A. G.

1984-12-01

Ray tracing is the basis of the present analysis of truncated bifacial compound parabolic concentrators filled with a dielectric substance, which are of interest in photovoltaic applications where the bifacial cells allow higher static concentrations to be achieved. Among the figures of merit for this type of concentrator, the directional intercept factor plays a major role and is defined as the ratio of the power of the collector to that at the entry aperture, in a lossless concentrator illuminated by light arriving from a given direction. A procedure for measuring outdoor, full size panels has been developed, and a correction method for avoiding the effect of unwanted diffuse radiation during the measurements is presented.

Streakline flow visualization of discrete-hole film cooling with normal, slanted, and compound angle injection

NASA Technical Reports Server (NTRS)

Colladay, R. S.; Russell, L. M.

1976-01-01

Film injection from discrete holes in a three-row, staggered array with five-diameter spacing was studied for three hole angles: (1) normal, (2) slanted 30 deg to the surface in the direction of the main stream, and (3) slanted 30 deg to the surface and 45 deg laterally to the main stream. The ratio of the boundary layer thickness-to-hole diameter and Reynolds number were typical of gas-turbine film-cooling applications. Detailed streaklines showing the turbulent motion of the injected air were obtained by photographing very small neutrally buoyant, helium-filled soap bubbles which follow the flow field.

Gadolinium-doped water cerenkov-based neutron and high energy gamma-ray detector and radiation portal monitoring system

DOEpatents

Dazeley, Steven A; Svoboda, Robert C; Bernstein, Adam; Bowden, Nathaniel

2013-02-12

A water Cerenkov-based neutron and high energy gamma ray detector and radiation portal monitoring system using water doped with a Gadolinium (Gd)-based compound as the Cerenkov radiator. An optically opaque enclosure is provided surrounding a detection chamber filled with the Cerenkov radiator, and photomultipliers are optically connected to the detect Cerenkov radiation generated by the Cerenkov radiator from incident high energy gamma rays or gamma rays induced by neutron capture on the Gd of incident neutrons from a fission source. The PMT signals are then used to determine time correlations indicative of neutron multiplicity events characteristic of a fission source.

Process for remediation of plastic waste

DOEpatents

Pol, Vilas G; Thiyagarajan, Pappannan

2013-11-12

A single step process for degrading plastic waste by converting the plastic waste into carbonaceous products via thermal decomposition of the plastic waste by placing the plastic waste into a reactor, heating the plastic waste under an inert or air atmosphere until the temperature of about 700.degree. C. is achieved, allowing the reactor to cool down, and recovering the resulting decomposition products therefrom. The decomposition products that this process yields are carbonaceous materials, and more specifically carbon nanotubes having a partially filled core (encapsulated) adjacent to one end of the nanotube. Additionally, in the presence of a transition metal compound, this thermal decomposition process produces multi-walled carbon nanotubes.

From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease

PubMed Central

Cígler, Petr; Kožíšek, Milan; Řezáčová, Pavlína; Brynda, Jíří; Otwinowski, Zbyszek; Pokorná, Jana; Plešek, Jaromír; Grüner, Bohumír; Dolečková-Marešová, Lucie; Máša, Martin; Sedláček, Juraj; Bodem, Jochen; Kräusslich, Hans-Georg; Král, Vladimír; Konvalinka, Jan

2005-01-01

HIV protease (PR) represents a prime target for rational drug design, and protease inhibitors (PI) are powerful antiviral drugs. Most of the current PIs are pseudopeptide compounds with limited bioavailability and stability, and their use is compromised by high costs, side effects, and development of resistant strains. In our search for novel PI structures, we have identified a group of inorganic compounds, icosahedral metallacarboranes, as candidates for a novel class of nonpeptidic PIs. Here, we report the potent, specific, and selective competitive inhibition of HIV PR by substituted metallacarboranes. The most active compound, sodium hydrogen butylimino bis-8,8-[5-(3-oxa-pentoxy)-3-cobalt bis(1,2-dicarbollide)]di-ate, exhibited a Ki value of 2.2 nM and a submicromolar EC50 in antiviral tests, showed no toxicity in tissue culture, weakly inhibited human cathepsin D and pepsin, and was inactive against trypsin, papain, and amylase. The structure of the parent cobalt bis(1,2-dicarbollide) in complex with HIV PR was determined at 2.15 Å resolution by protein crystallography and represents the first carborane-protein complex structure determined. It shows the following mode of PR inhibition: two molecules of the parent compound bind to the hydrophobic pockets in the flap-proximal region of the S3 and S3′ subsites of PR. We suggest, therefore, that these compounds block flap closure in addition to filling the corresponding binding pockets as conventional PIs. This type of binding and inhibition, chemical and biological stability, low toxicity, and the possibility to introduce various modifications make boron clusters attractive pharmacophores for potent and specific enzyme inhibition. PMID:16227435

Organic degradation under simulated Martian conditions.

PubMed

Stoker, C R; Bullock, M A

1997-05-25

We report on laboratory experiments which simulate the breakdown of organic compounds under Martian surface conditions. Chambers containing Mars-analog soil mixed with the amino acid glycine were evacuated and filled to 100 mbar pressure with a Martian atmosphere gas mixture and then irradiated with a broad spectrum Xe lamp. Headspace gases were periodically withdrawn and analyzed via gas chromatography for the presence of organic gases expected to be decomposition products of the glycine. The quantum efficiency for the decomposition of glycine by light at wavelengths from 2000 to 2400 angstroms was measured to be 1.46 +/- 1.0 x 10(-6) molecules/photon. Scaled to Mars, this represents an organic destruction rate of 2.24 +/- 1.2 x 10(-4) g of C m-2 yr-1. We compare this degradation rate with the rate that organic compounds are brought to Mars as a result of meteoritic infall to show that organic compounds are destroyed on Mars at rates far exceeding the rate that they are deposited by meteorites. Thus the fact that no organic compounds were found on Mars by the Viking Lander Gas Chromatograph Mass Spectrometer experiment can be explained without invoking the presence of strong oxidants in the surface soils. The organic destruction rate may be considered as an upper bound for the globally averaged biomass production rate of extant organisms at the surface of Mars. This upper bound is comparable to the slow growing cryptoendolithic microbial communities found in dry Antarctica deserts. Finally, comparing these organic destruction rates to recently reported experiments on the stability of carbonate on the surface of Mars, we find that organic compounds may currently be more stable than calcite.

Organic degradation under simulated Martian conditions

NASA Astrophysics Data System (ADS)

Stoker, Carol R.; Bullock, Mark A.

1997-05-01

We report on laboratory experiments which simulate the breakdown of organic compounds under Martian surface conditions. Chambers containing Mars-analog soil mixed with the amino acid glycine were evacuated and filled to 100 mbar pressure with a Martian atmosphere gas mixture and then irradiated with a broad spectrum Xe lamp. Headspace gases were periodically withdrawn and analyzed via gas chromatography for the presence of organic gases expected to be decomposition products of the glycine. The quantum efficiency for the decomposition of glycine by light at wavelengths from 2000 to 2400 Å was measured to be 1.46+/-1.0×10-6molecules/photon. Scaled to Mars, this represents an organic destruction rate of 2.24+/-1.2×10-4g of Cm-2yr-1. We compare this degradation rate with the rate that organic compounds are brought to Mars as a result of meteoritic infall to show that organic compounds are destroyed on Mars at rates far exceeding the rate that they are deposited by meteorites. Thus the fact that no organic compounds were found on Mars by the Viking Lander Gas Chromatograph Mass Spectrometer experiment can be explained without invoking the presence of strong oxidants in the surface soils. The organic destruction rate may be considered as an upper bound for the globally averaged biomass production rate of extant organisms at the surface of Mars. This upper bound is comparable to the slow growing cryptoendolithic microbial communities found in dry Antarctica deserts. Finally, comparing these organic destruction rates to recently reported experiments on the stability of carbonate on the surface of Mars, we find that organic compounds may currently be more stable than calcite.

Mrz 2/579, a fast kinetic NMDA channel blocker, reduces the development of morphine tolerance in awake rats.

PubMed

Houghton, A K; Parsons, C G; Headley, P M

2001-04-01

The purpose of the present study was to investigate whether uncompetitive NMDA antagonists with fast channel blocking kinetics, which show fewer side effects in man than compounds such as ketamine, affect the development of tolerance to continuous exposure to morphine. Rats were trained on the Randall--Selitto apparatus before being implanted, under halothane anaesthesia, with primed mini-osmotic pumps (240 microl/day). Six rats were implanted with a vehicle filled pump, seven with a morphine filled pump (28.8 mg/kg/day), and eight with a pair of pumps, one containing morphine and the other Mrz 2/579, a new NMDA antagonist (40 mg/kg/day). A fourth group was implanted with a morphine filled pump followed 25 h later by a Mrz 2/579 filled pump. Paw withdrawal tests were undertaken immediately before, and at 2, 4, 6, 8, 10, 12, 24, 48 and 72 h after the first pump was implanted. Before pump implantation, withdrawal thresholds were 120+/-7 g (mean+/-SEM, n=30). Vehicle infusion had no effect on withdrawal thresholds, whereas morphine infusion increased them significantly at 2 and 4 h after pump implantation (+2 h: 208+/-14 g; P<0.001 vs. control). From 6 h the antinociception elicited by morphine declined progressively; at 10 h withdrawal thresholds were significantly lower than the 2 h post-treatment value (P<0.001). In rats treated with morphine plus Mrz 2/579, thresholds remained significantly higher between 10--72 h post-implantation than with morphine alone (P<0.05). In contrast, infusion of the same level of Mrz 2/579 once tolerance had developed did not reverse tolerance. These results indicate that fast NMDA channel blockers such as Mrz 2/579 may prove to be useful in enhancing analgesia to continuous morphine administration.

Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors

PubMed Central

Ravikumar, Balaguru; Parri, Elina; Timonen, Sanna; Airola, Antti; Wennerberg, Krister

2017-01-01

Due to relatively high costs and labor required for experimental profiling of the full target space of chemical compounds, various machine learning models have been proposed as cost-effective means to advance this process in terms of predicting the most potent compound-target interactions for subsequent verification. However, most of the model predictions lack direct experimental validation in the laboratory, making their practical benefits for drug discovery or repurposing applications largely unknown. Here, we therefore introduce and carefully test a systematic computational-experimental framework for the prediction and pre-clinical verification of drug-target interactions using a well-established kernel-based regression algorithm as the prediction model. To evaluate its performance, we first predicted unmeasured binding affinities in a large-scale kinase inhibitor profiling study, and then experimentally tested 100 compound-kinase pairs. The relatively high correlation of 0.77 (p < 0.0001) between the predicted and measured bioactivities supports the potential of the model for filling the experimental gaps in existing compound-target interaction maps. Further, we subjected the model to a more challenging task of predicting target interactions for such a new candidate drug compound that lacks prior binding profile information. As a specific case study, we used tivozanib, an investigational VEGF receptor inhibitor with currently unknown off-target profile. Among 7 kinases with high predicted affinity, we experimentally validated 4 new off-targets of tivozanib, namely the Src-family kinases FRK and FYN A, the non-receptor tyrosine kinase ABL1, and the serine/threonine kinase SLK. Our sub-sequent experimental validation protocol effectively avoids any possible information leakage between the training and validation data, and therefore enables rigorous model validation for practical applications. These results demonstrate that the kernel-based modeling approach offers practical benefits for probing novel insights into the mode of action of investigational compounds, and for the identification of new target selectivities for drug repurposing applications. PMID:28787438

Correlations and adsorption mechanisms of aromatic compounds on biochars produced from various biomass at 700 °C.

PubMed

Yang, Kun; Jiang, Yuan; Yang, Jingjing; Lin, Daohui

2018-02-01

Knowledge of adsorption behavior of organic contaminants on high heat temperature treated biochars is essential for application of biochars as adsorbents in wastewater treatment and soil remediation. In this study, isotherms of 25 aromatic compounds adsorption on biochars pyrolyzed at 700 °C from biomass including wood chips, rice straw, bamboo chips, cellulose, lignin and chitin were investigated to establish correlations between adsorption behavior and physicochemical properties of biochars. Isotherms were well fitted by Polanyi theory-based Dubinin-Ashtakhov (DA) model with three parameters, i.e., adsorption capacity (Q 0 ) and adsorption affinity (E and b). Besides the negative correlation of Q 0 with molecular maximum cross-sectional areas (σ) of organic compounds, positive correlations of Q 0 with total pore volume (V total ) and average diameter of micropore (D) of biochars were observed, indicating that adsorption by biochars is captured by the pore-filling mechanism with molecular sieving effect in biochar pores. Linear solvation energy relationships (LSERs) of adsorption affinity (E) with solvatochromic parameters of organic compounds (i. e., α m and π ∗ ) were established, suggesting that hydrophobic effect, π-π interaction and hydrogen-bonding interaction are the main forces responsible for adsorption. The regression coefficient (π 1 ) and intercept (C) of obtained LSERs are correlated with biochar H/C and R micro , respectively, implying that biochars with higher aromaticity and more micropores have stronger π-π bonding potential and hydrophobic effect potential with aromatic molecule, respectively. However, hydrogen-bonding potential of biochars for organic molecules is not changed significantly with properties of biochars. A negative correlation of b with biochar H/C is also obtained. These correlations could be used to predict the adsorption behavior of organic compounds on high heat temperature treated biochars from various biomass for the application of biochars as sorbents and for the estimating of environmental risks of organic compounds in the present of biochars. Copyright © 2017 Elsevier Ltd. All rights reserved.

Application of ant colony optimization in development of models for prediction of anti-HIV-1 activity of HEPT derivatives.

PubMed

Zare-Shahabadi, Vali; Abbasitabar, Fatemeh

2010-09-01

Quantitative structure-activity relationship models were derived for 107 analogs of 1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)thymine, a potent inhibitor of the HIV-1 reverse transcriptase. The activities of these compounds were investigated by means of multiple linear regression (MLR) technique. An ant colony optimization algorithm, called Memorized_ACS, was applied for selecting relevant descriptors and detecting outliers. This algorithm uses an external memory based upon knowledge incorporation from previous iterations. At first, the memory is empty, and then it is filled by running several ACS algorithms. In this respect, after each ACS run, the elite ant is stored in the memory and the process is continued to fill the memory. Here, pheromone updating is performed by all elite ants collected in the memory; this results in improvements in both exploration and exploitation behaviors of the ACS algorithm. The memory is then made empty and is filled again by performing several ACS algorithms using updated pheromone trails. This process is repeated for several iterations. At the end, the memory contains several top solutions for the problem. Number of appearance of each descriptor in the external memory is a good criterion for its importance. Finally, prediction is performed by the elitist ant, and interpretation is carried out by considering the importance of each descriptor. The best MLR model has a training error of 0.47 log (1/EC(50)) units (R(2) = 0.90) and a prediction error of 0.76 log (1/EC(50)) units (R(2) = 0.88). Copyright 2010 Wiley Periodicals, Inc.

The removal efficiency of constructed wetlands filled with the zeolite-slag hybrid substrate for the rural landfill leachate treatment.

PubMed

He, Hailing; Duan, Zhiwei; Wang, Zhenqing; Yue, Bo

2017-07-01

The removal efficiencies of two horizontal subsurface flow constructed wetlands (HSSF CWs, down-flow (F1) and up-flow (F2)) filled with the zeolite-slag hybrid substrate for the rural landfill leachate treatment were investigated. The adsorption experiment was conducted to evaluate the potential of zeolite and slag as the wetland substrate. The effects of distance variations along the longitudinal profile of wetland bed on pollutant removal were assessed by sampling at four locations (inlet, outlet, 0.55 m, and 1.10 m from the inlet). During the operation time, the influent and effluent concentrations of chemical oxygen demand (COD), ammonia nitrogen (NH 3 -N), total nitrogen (TN), heavy metals, and polycyclic aromatic hydrocarbon (PAH) were measured. The results showed that the constructed wetlands were capable of removing COD, 20.5-48.2% (F1) and 18.6-61.2% (F2); NH 3 -N, 84.0-99.9% (F1) and 93.5-99.2% (F2); TN, 80.3-92.1% (F1) and 80.3-91.2% (F2); and heavy metals, about 90% (F1 and F2). The zeolite-slag hybrid substrate performed excellent removal efficiency for the nitrogen and heavy metals. The inlet area was the most active region of leachate removal. The up-flow constructed wetland (F2) has a higher removal efficiency for the PAH compounds. The significant removal efficiency illustrated that the rural landfill leachate can be treated using the horizontal subsurface flow constructed wetland filled with the zeolite-slag hybrid substrate.

Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe 2 S 3 : Combined ab initio and density matrix renormalization group study

DOE PAGES

Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; ...

2016-08-10

The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe 2S 3 [H. Takahashi et al., Nat. Mater. 14, 1008 (2015)] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi-one-dimensional iron-based high-critical-temperature superconductor. Similarly, as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe 2S 3. Themore » model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; and (ii) with hole doping, pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, orbital selective Mott phase characteristics develop with doping, with only oneWannier orbital receiving the hole carriers while the other remains half-filled. Lastly, these results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high-critical-temperature superconductors in general.« less

Stir bar sorptive extraction coupled to gas chromatography-mass spectrometry for the determination of bisphenols in canned beverages and filling liquids of canned vegetables.

PubMed

Cacho, J I; Campillo, N; Viñas, P; Hernández-Córdoba, M

2012-07-20

This paper describes a method for the simultaneous determination of bisphenol A (BPA), bisphenol F (BPF), bisphenol Z (BPZ) and biphenol (BP), using stir bar sorptive extraction (SBSE) in combination with thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS). Several parameters affecting both extraction and thermal desorption of the SBSE stages were carefully optimized by multivariate designs. SBSE was performed with two derivatization procedures, in situ acetylation and in tube silylation, and the results were compared with those obtained when the analytes were not derivatized. The proposed method, determining the analytes as acyl derivatives, was applied to analyze commercially canned beverages, as well as the filling liquids of canned vegetables, providing detection limits of between 4.7 and 12.5 ng L⁻¹, depending on the compound. The intraday and interday precisions were lower than 6% in terms of relative standard deviation. Recovery studies at two concentration levels, 0.1 and 1 μg L⁻¹, were performed providing recoveries in the 86-122% range. The samples analyzed contained higher concentrations of BPA than of the other analytes. Copyright © 2012 Elsevier B.V. All rights reserved.

Electronic Structure of I-M8Ga16Sn30 (M = Ba, Sr, Yb) by First-Principles Calculation

NASA Astrophysics Data System (ADS)

Wang, Jin-song; Liu, Hong-xia; Deng, Shuping; Li, De-cong; Shen, Lan-xian; Cheng, Feng; Deng, Shu-kang

2017-05-01

Sn-based clathrates possess excellent thermoelectric properties ascribed to their higher Seebeck coefficient and lower thermal conductivity. Guest atoms significantly modulate the thermoelectric properties of Sn-based calculates because of their diverse atomic radius and interactions with framework atoms. Thus, we explored the electronic structure of I-M8Ga16Sn30 (M = Ba, Sr, Yb) by first-principles calculation. Results revealed significant differences between Yb8Ga16Sn30 and M8Ga16Sn30 (M = Ba, Sr,). In particular, the Yb-filled compound substitution possesses lowest formation energy and the off-center distance of the Yb atom is the largest compared with the other structures. I-M8Ga16Sn30 (M = Ba, Sr, Yb) is an indirect band gap semiconductor, and the enhanced hybridization effect between the guest and framework atoms' orbits exists because the Yb f orbit results in a decrease in band gap. Ba- and Sr-filled clathrates have similar valence bands but slightly different conduction bands; however, Yb8Ga16Sn30 possess the spiculate density of states near the Fermi level that reveals excellent thermoelectric properties.

Fabrication of Wood-Rubber Composites Using Rubber Compound as a Bonding Agent Instead of Adhesives.

PubMed

Shao, Dongwei; Xu, Min; Cai, Liping; Shi, Sheldon Q

2016-06-14

Differing from the hot-pressing method in the manufacturing of traditional wood-rubber composites (WRCs), this study was aimed at fabricating WRCs using rubber processing to improve water resistance and mechanical properties. Three steps were used to make WRCs, namely, fiber-rubber mixing, tabletting, and the vulcanization molding process. Ninety-six WRC panels were made with wood fiber contents of 0%-50% at rotor rotational speeds of 15-45 rpm and filled coefficients of 0.55-0.75. Four regression equations, i.e. , the tensile strength ( T s), elongation at break ( E b), hardness ( H a) and rebound resilience ( R r) as functions of fiber contents, rotational speed and filled coefficient, were derived and a nonlinear programming model were developed to obtain the optimum composite properties. Although the T s, E b and R r of the panels were reduced, H a was considerably increased by 17%-58% because of the wood fiber addition. Scanning electron microscope images indicated that fibers were well embedded in rubber matrix. The 24 h water absorption was only 1%-3%, which was much lower than commercial wood-based composites.

Jeffamine derivatized TentaGel beads and poly(dimethylsiloxane) microbead cassettes for ultrahigh-throughput in situ releasable solution-phase cell-based screening of one-bead-one-compound combinatorial small molecule libraries.

PubMed

Townsend, Jared B; Shaheen, Farzana; Liu, Ruiwu; Lam, Kit S

2010-09-13

A method to efficiently immobilize and partition large quantities of microbeads in an array format in microfabricated poly(dimethylsiloxane) (PDMS) cassette for ultrahigh-throughput in situ releasable solution-phase cell-based screening of one-bead-one-compound (OBOC) combinatorial libraries is described. Commercially available Jeffamine triamine T-403 (∼440 Da) was derivatized such that two of its amino groups were protected by Fmoc and the remaining amino group capped with succinic anhydride to generate a carboxyl group. This resulting trifunctional hydrophilic polymer was then sequentially coupled two times to the outer layer of topologically segregated bilayer TentaGel (TG) beads with solid phase peptide synthesis chemistry resulting in beads with increased loading capacity, hydrophilicity, and porosity at the outer layer. We have found that such bead configuration can facilitate ultrahigh-throughput in situ releasable solution-phase screening of OBOC libraries. An encoded releasable OBOC small molecule library was constructed on Jeffamine derivatized TG beads with library compounds tethered to the outer layer via a disulfide linker and coding tags in the interior of the beads. Compound-beads could be efficiently loaded (5-10 min) into a 5 cm diameter Petri dish containing a 10,000-well PDMS microbead cassette, such that over 90% of the microwells were each filled with only one compound-bead. Jurkat T-lymphoid cancer cells suspended in Matrigel were then layered over the microbead cassette to immobilize the compound-beads. After 24 h of incubation at 37 °C, dithiothreitol was added to trigger the release of library compounds. Forty-eight hours later, MTT reporter assay was used to identify regions of reduced cell viability surrounding each positive bead. From a total of about 20,000 beads screened, 3 positive beads were detected and physically isolated for decoding. A strong consensus motif was identified for these three positive compounds. These compounds were resynthesized and found to be cytotoxic (IC(50) 50-150 μM) against two T-lymphoma cell lines and less so against the MDA-MB 231 breast cancer cell line. This novel ultrahigh-throughput OBOC releasable method can potentially be adapted to many existing 96- or 384-well solution-phase cell-based or biochemical assays.

Investigation of extractable organic compounds in deep-sea hydrothermal vent fluids along the Mid-Atlantic Ridge

NASA Astrophysics Data System (ADS)

McCollom, Thomas M.; Seewald, Jeffrey S.; German, Christopher R.

2015-05-01

The possibility that deep-sea hydrothermal vents may contain organic compounds produced by abiotic synthesis or by microbial communities living deep beneath the surface has led to numerous studies of the organic composition of vent fluids. Most of these studies have focused on methane and other light hydrocarbons, while the possible occurrence of more complex organic compounds in the fluids has remained largely unstudied. To address this issue, the presence of higher molecular weight organic compounds in deep-sea hydrothermal fluids was assessed at three sites along the Mid-Atlantic Ridge that span a range of temperatures (51 to >360 °C), fluid compositions, and host-rock lithologies (mafic to ultramafic). Samples were obtained at several sites within the Lucky Strike, Rainbow, and Lost City hydrothermal fields. Three methods were employed to extract organic compounds for analysis, including liquid:liquid extraction, cold trapping on the walls of a coil of titanium tubing, and pumping fluids through cartridges filled with solid phase extraction (SPE) sorbents. The only samples to consistently yield high amounts of extractable organic compounds were the warm (51-91 °C), highly alkaline fluids from Lost City, which contained elevated concentrations of C8, C10, and C12n-alkanoic acids and, in some cases, trithiolane, hexadecanol, squalene, and cholesterol. Collectively, the C8-C12 acids can account for about 15% of the total dissolved organic carbon in the Lost City fluids. The even-carbon-number predominance of the alkanoic acids indicates a biological origin, but it is unclear whether these compounds are derived from microbial activity occurring within the hydrothermal chimney proximal to the site of fluid discharge or are transported from deeper within the system. Hydrothermal fluids from the Lucky Strike and Rainbow fields were characterized by an overall scarcity of extractable dissolved organic compounds. Trace amounts of aromatic hydrocarbons including phenanthrenes and benzothiophene were the only compounds that could be identified as indigenous components of these fluids. Although hydrocarbons and fatty acids were observed in some samples, those compounds were likely derived from particulate matter or biomass entrained during fluid collection. In addition, extracts of some fluid samples from the Rainbow field were found to contain an unresolved complex mixture (UCM) of organic compounds. This UCM shared some characteristics with organic matter extracted from bottom seawater, suggesting that the organic matter observed in these samples might represent seawater-derived compounds that had persisted, albeit with partial alteration, during circulation through the hydrothermal system. While there is considerable evidence that Rainbow and Lost City vent fluids contain methane and other light hydrocarbons produced through abiotic reduction of inorganic carbon, we found no evidence for more complex organic compounds with an abiotic origin in the same fluids.

A concentration-dependent multi-term linear free energy relationship for sorption of organic compounds to soils based on the hexadecane dilute-solution reference state.

PubMed

Zhu, Dongqiang; Pignatello, Joseph J

2005-11-15

A LFER of the type in the title is applied to sorption of numerous compounds to polyethylene and three soils for which sorption to natural organic matter (NOM) is presumed dominant. It provides fractional contributions to the Gibbs free energy of sorption corresponding to hydrophobic effects, dipolar/polarizability (D/P) effects in excess of the reference state, and the sum of possible specific forces such as H-bonding and pi-pi electron donor-acceptor (pi-pi EDA) interactions in excess of the reference state. Minimal inputs are the isotherm, the n-hexadecane-water partition coefficient and the Abraham pi parameter representing D/P effects. Sorption of all compounds to polyethylene can be described by considering only hydrophobic effects. Sorption of a calibration set of apolar compounds (aromatic and aliphatic hydrocarbons and chlorinated hydrocarbons) to the natural sorbents is well-described by a combination of hydrophobic and D/P effects. For the apolar set, D/P contributes approximately 15-40% (2-8% for cyclohexane) of sorption free energy. D/P effects increase with the degree of chlorination for aliphatic compounds. For aromatic compounds D/P effects increase with fused ring size but do not vary with degree of chlorination and chlorine substitution pattern. H-bonding contributes substantially to sorption of alcohols, and similarly for 2-nonanol and 2,4-dichlorophenol (33-44%). pi-pi EDA forces contribute to phenanthrene sorption in one case. The effects of concentration, sorbent aromaticity (literature NMR), and sorbent polarity [(O + N)/C] on hydrophobic and D/P contributions for all compounds indicate that (a) molecules fill sites of progressively greater hydrophilic character; (b) the energy penalty for cavity formation in the solid decreases with concentration due to plasticization and greater intermolecular contact; (c) sorbent aromatic content more than sorbent polarity controls D/P interactions. Basing free energy on an inert electrostatic chemical environment afforded by n-hexadecane permits evaluation of direct electrostatic forces in NOM that contribute to sorption.

Health assessment for Salem Acres, Essex County, Salem, Massachusetts, Region 1. CERCLIS No. MAD980525240. Preliminary report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

The Salem Acres, Incorporated site is a 235 acre parcel located in Salem, Essex County, Massachusetts. There are pits at the site which have apparently been filled with sewage sludge and tannery wastes. Organic compounds and metals have been found in the sludge in the pits, generally in the high parts-per-million range in very limited testing. Compounds detected in sludge included PCB-1254, lead, chromium, and mercury. Soil samples in the area did not show evident contamination. Off-site surface water had elevated levels of lead; two measurements were 64 ug/l and 89 ug/l, approximately. An oil sheen in surface water andmore » vegetation typical of polluted areas indicated water quality degradation. The site is considered to be of potential public health concern because of the risk to human health caused by the possibility of exposure to hazardous substances via continued direct exposure to soils, sediments and sludge residues in marginal areas of the site, and any consumption of any fish from the streams draining the site.« less

A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline.

PubMed

Zhao, Liu-Bin; Huang, Yi-Fan; Liu, Xiu-Min; Anema, Jason R; Wu, De-Yin; Ren, Bin; Tian, Zhong-Qun

2012-10-05

We propose that aromatic nitro and amine compounds undergo photochemical reductive and oxidative coupling, respectively, to specifically produce azobenzene derivatives which exhibit characteristic Raman signals related to the azo group. A photoinduced charge transfer model is presented to explain the transformations observed in para-substituted ArNO(2) and ArNH(2) on nanostructured silver due to the surface plasmon resonance effect. Theoretical calculations show that the initial reaction takes place through excitation of an electron from the filled level of silver to the lowest unoccupied molecular orbital (LUMO) of an adsorbed ArNO(2) molecule, and from the highest occupied molecular orbital (HOMO) of an adsorbed ArNH(2) molecule to the unoccupied level of silver, during irradiation with visible light. The para-substituted ArNO(2)(-)˙ and ArNH(2)(+)˙ surface species react further to produce the azobenzene derivatives. Our results may provide a new strategy for the syntheses of aromatic azo dyes from aromatic nitro and amine compounds based on the use of nanostructured silver as a catalyst.

Adsorptive removal of hydrophobic organic compounds by carbonaceous adsorbents: a comparative study of waste-polymer-based, coal-based activated carbon, and carbon nanotubes.

PubMed

Lian, Fei; Chang, Chun; Du, Yang; Zhu, Lingyan; Xing, Baoshan; Liu, Chang

2012-01-01

Adsorption of the hydrophobic organic compounds (HOCs) trichloroethylene (TCE), 1,3-dichlorobenzene (DCB), 1,3-dinitrobenzene (DNB) and gamma-hexachlorocyclohexane (HCH) on five different carbonaceous materials was compared. The adsorbents included three polymer-based activated carbons, one coal-based activated carbon (F400) and multiwalled carbon nanotubes (MWNT). The polymer-based activated carbons were prepared using KOH activation from waste polymers: polyvinyl chloride (PVC), polyethyleneterephthalate (PET) and tire rubber (TR). Compared with F400 and MWNT, activated carbons derived from PVC and PET exhibited fast adsorption kinetics and high adsorption capacity toward the HOCs, attributed to their extremely large hydrophobic surface area (2700 m2/g) and highly mesoporous structures. Adsorption of small-sized TCE was stronger on the tire-rubber-based carbon and F400 resulting from the pore-filling effect. In contrast, due to the molecular sieving effect, their adsorption on HCH was lower. MWNT exhibited the lowest adsorption capacity toward HOCs because of its low surface area and characteristic of aggregating in aqueous solution.

Fireproof impact limiter aggregate packaging inside shipping containers

DOEpatents

Byington, Gerald A.; Oakes, Jr., Raymon Edgar; Feldman, Matthew Rookes

2001-01-01

The invention is a product and a process for making a fireproof, impact limiter, homogeneous aggregate material for casting inside a hazardous material shipping container, or a double-contained Type-B nuclear shipping container. The homogeneous aggregate material is prepared by mixing inorganic compounds with water, pouring the mixture into the void spaces between an inner storage containment vessel and an outer shipping container, vibrating the mixture inside the shipping container, with subsequent curing, baking, and cooling of the mixture to form a solidified material which encapsulates an inner storage containment vessel inside an outer shipping container. The solidified material forms a protective enclosure around an inner storage containment vessel which may store hazardous, toxic, or radioactive material. The solidified material forms a homogeneous fire-resistant material that does not readily transfer heat, and provides general shock and specific point-impact protection, providing protection to the interior storage containment vessel. The material is low cost, may contain neutron absorbing compounds, and is easily formed into a variety of shapes to fill the interior void spaces of shipping containers.

Quantitative analysis of retinoids in biological fluids by high-performance liquid chromatography using column switching. I. Determination of isotretinoin and tretinoin and their 4-oxo metabolites in plasma.

PubMed

Wyss, R; Bucheli, F

1988-02-26

A fully automated gradient high-performance liquid chromatographic method for the determination of isotretinoin, tretinoin and their 4-oxo metabolites in plasma was developed, using the column-switching technique. After dilution with an internal standard solution containing 20% acetonitrile, 0.5 ml of the sample was injected onto a precolumn (17 X 4.6 mm I.D.), filled with C18 Corasil 37-53 micron. Proteins and polar plasma components were washed out using 1% ammonium acetate-acetonitrile (9:1, v/v) as mobile phase 1. After valve switching, the retained components were transferred to the analytical column in the backflush mode, separated by gradient elution and detected at 360 nm by UV detection. Using two coupled reversed-phase columns (125 mm long), the separation of cis and trans isomers was possible, and all four compounds could be quantified down to 2 ng/ml of plasma. The inter-assay precision in the concentration range 20-100 ng/ml was between 1.0 and 4.7% for all compounds.

Chemical changes in organic matter after fungal colonization in a nitrogen fertilized and unfertilized Norway spruce forest

DOE PAGES

Nicolas, Cesar; Almeida, Juan P.; Ellstrom, Magnus; ...

2017-07-08

Decomposition and transformation of organic matter (OM) in forest soils are conducted by the concomitant action of saprotrophic and mycorrhizal fungi. Here, we examine chemical changes in OM after fungal colonization in nitrogen fertilized and unfertilized soils from a Norway spruce forest. Sand-filled bags amended with composted maize leaves were placed in the forest soil and harvested after 17 months. Infrared and near edge X-ray absorption fine structure spectroscopies were used to study the chemical changes in the OM. Fungal community composition of the bags was also evaluated. The proportion of ectomycorrhizal fungi declined in the fertilized plots, but themore » overall fungal community composition was similar between N treatments. Decomposition of the OM was, independently of the N level or soil horizon, accompanied by an increase of C/N ratio of the mesh-bag content. Furthermore, the proportions of carboxylic compounds in the incubated OM increased in the mineral horizon, while heterocyclic-N compounds decreased, especially in unfertilized plots with higher N demand from the trees.« less

Chemical changes in organic matter after fungal colonization in a nitrogen fertilized and unfertilized Norway spruce forest

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicolas, Cesar; Almeida, Juan P.; Ellstrom, Magnus

Decomposition and transformation of organic matter (OM) in forest soils are conducted by the concomitant action of saprotrophic and mycorrhizal fungi. Here, we examine chemical changes in OM after fungal colonization in nitrogen fertilized and unfertilized soils from a Norway spruce forest. Sand-filled bags amended with composted maize leaves were placed in the forest soil and harvested after 17 months. Infrared and near edge X-ray absorption fine structure spectroscopies were used to study the chemical changes in the OM. Fungal community composition of the bags was also evaluated. The proportion of ectomycorrhizal fungi declined in the fertilized plots, but themore » overall fungal community composition was similar between N treatments. Decomposition of the OM was, independently of the N level or soil horizon, accompanied by an increase of C/N ratio of the mesh-bag content. Furthermore, the proportions of carboxylic compounds in the incubated OM increased in the mineral horizon, while heterocyclic-N compounds decreased, especially in unfertilized plots with higher N demand from the trees.« less

Yb7Ni4InGe12: a quaternary compound having mixed valent Yb atoms grown from indium flux.

PubMed

Subbarao, Udumula; Jana, Rajkumar; Chondroudi, Maria; Balasubramanian, Mahalingam; Kanatzidis, Mercouri G; Peter, Sebastian C

2015-03-28

The new intermetallic compound Yb7Ni4InGe12 was obtained as large silver needle shaped single crystals from reactive indium flux. Single crystal X-ray diffraction suggests that Yb7Ni4InGe12 crystallizes in the Yb7Co4InGe12 structure type, and tetragonal space group P4/m and lattice constants are a = b = 10.291(2) Å and c = 4.1460(8) Å. The crystal structure of Yb7Ni4InGe12 consists of columnar units of three different types of channels filled with the Yb atoms. The crystal structure of Yb7Ni4InGe12 is closely related to Yb5Ni4Ge10. The effective magnetic moment obtained from the magnetic susceptibility measurements in the temperature range 200-300 K is 3.66μB/Yb suggests mixed/intermediate valence behavior of ytterbium atoms. X-ray absorption near edge spectroscopy (XANES) confirms that Yb7Ni4InGe12 exhibits mixed valence.

Petroleum residues degradation in laboratory-scale by rhizosphere bacteria isolated from the mangrove ecosystem

NASA Astrophysics Data System (ADS)

Rinanti, A.; Nainggolan, I. J.

2018-01-01

This research is about petroleum bioremediation experiment to obtain bacterial isolate from mangrove ecosystem which potentially degrade petroleum. It was conducted in an Erlenmeyer batch system filled with growth medium of Stone Mineral Salt Solution (SMSS) plus petroleum residue, placed in an incubator shaker with a rotation speed of 120 rpm, temperature 3000C, for 14 research days. Indigenous bacteria that have been isolated and identified from the roots of mangrove plants are Ochrobactrum anthropi and Bacillus sp., Ralstonia pickettii and Bacillus circulans. Those bacteriain both monoculture and consortium form (mixed culture) are incorporated into erlenmeyer as remediator agents. All bacteria can utilize hydrocarbon compounds, but Ralstonia pickettii and Bacillus circulans reached exponential phase faster with more cell count than other bacteria. Compared to single cultures, petroleum degradation by a bacterial consortium provides a higher TPH reduction efficiency, i.e. at 5%, 10%, and 15% of initial TPH of 94.4%, 72%, and 80.3%, respectively. This study proved that all bacteria could optimize hydrocarbon compounds up to 15% TPH load.

The mechanical behaviour of NBR/FEF under compressive cyclic stress strain

NASA Astrophysics Data System (ADS)

Mahmoud, W. E.; El-Eraki, M. H. I.; El-Lawindy, A. M. Y.; Hassan, H. H.

2006-06-01

Acrylonitrile butadiene rubber compounds filled with different concentrations of fast extrusion furnace (FEF) carbon black were experimentally investigated. The stress-strain curves of the composites were studied, which suggest good filler-matrix adhesion. The large reinforcement effect of the filler followed the Guth model for non-spherical particles. The effect of FEF carbon black on the cyclic fatigue and hysteresis was also examined. The loading and unloading stress-strain relationships for any cycle were described by applying Ogden's model for rubber samples. The dissipation energy that indicates the vibration damping capacity for all samples was determined. A simple model was proposed, to investigate the relation between maximum stress and the number of cyclic fatigue.

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

DOE PAGES

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; ...

2017-11-22

A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

Macroporous Semiconductors

PubMed Central

Föll, Helmut; Leisner, Malte; Cojocaru, Ala; Carstensen, Jürgen

2010-01-01

Pores in single crystalline semiconductors come in many forms (e.g., pore sizes from 2 nm to > 10 µm; morphologies from perfect pore crystal to fractal) and exhibit many unique properties directly or as nanocompounds if the pores are filled. The various kinds of pores obtained in semiconductors like Ge, Si, III-V, and II-VI compound semiconductors are systematically reviewed, emphasizing macropores. Essentials of pore formation mechanisms will be discussed, focusing on differences and some open questions but in particular on common properties. Possible applications of porous semiconductors, including for example high explosives, high efficiency electrodes for Li ion batteries, drug delivery systems, solar cells, thermoelectric elements and many novel electronic, optical or sensor devices, will be introduced and discussed.

Effect of the aggregate morphology on the dispersability of MWCNTs in polymer melts

NASA Astrophysics Data System (ADS)

de Luna, M. Salzano; Tito, A.; Citterio, A.; Mazzocchia, C.; Acierno, D.; Filippone, G.

2012-07-01

Polystyrene nanocomposites filled with multi-walled carbon nanotubes have been prepared through a masterbatch melt mixing method and subjected to morphological, rheological and dielectrical analyses. The role of the structure of the initial aggregates has been investigated by comparing commercially available and synthesized MWCNTs prepared through fluidized bed chemical vapor deposition method and purified through a scalable one-pot route. Electron microscopy analyses reveal a less compact structure of the synthesized particles, in which the nanotubes are arranged in less entangled bundles. This reduces the strength of the initial agglomerates, thus enhancing their dispersability inside the host polymer by means of melt compounding as confirmed by both rheological and dielectrical measurements.

Application of Sepharose and Sephadex modified by means of radiation grafting in separation of biomolecules

NASA Astrophysics Data System (ADS)

Li, Jun; Yi, Min; Ha, Hongfei

1995-02-01

In this work Sepharose-NASI-BSA and Sephadex-NASI-BSA were prepared by means of pre-irradiation grafting and direct radiation grafting separately. The radiation grafting condition were given. In order to get those compounds the conjugation reaction between NASI and BSA was investigated as well. The reaction was performed at 37 °C for 2hs, but in the case of Sephadex-NASI, it took longer time, 6hs, to finish the conjugation reaction. The application of the radiation modified matrixes as a kind of filling materials of column chromatography in separation of D,L-tryptophans was studied. The results showed that this method was accessible after some improvements.

Solar-pumped electronic-to-vibrational energy transfer lasers

NASA Technical Reports Server (NTRS)

Harries, W. L.; Wilson, J. W.

1981-01-01

The possibility of using solar-pumped lasers as solar energy converters is examined. The absorbing media considered are halogens or halogen compounds, which are dissociated to yield excited atoms, which then hand over energy to a molecular lasing medium. Estimates of the temperature effects for a Br2-CO2-He system with He as the cooling gas are given. High temperatures can cause the lower energy levels of the CO2 laser transition to be filled. The inverted populations are calculated and lasing should be possible. However, the efficiency is less than 0.001. Examination of other halogen-molecular lasant combinations (where the rate coefficients are known) indicate efficiencies in all cases of less than 0.005.

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam

A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Young, D.A.

The carboxyl-terminated butadiene/acrylonitrile copolymer (CTBN)/epoxy adduct, BKC 20102, which is used for encapsulating electronic devices, was studied to improve its quality and reliability. The average chemical, physical, and mechanical properties were obtained by testing 16 batches of adduct prepared from 13 separate lots of CTBN. Three methods were determined to prepare a clear, soluble liquid adduct that does not separate in storage or transit. Two of these methods also produce a clear epoxy casting and a filled potting compound with improved impact and flexural, compressive, and tensile strengths. Study of the temperature-viscosity profile during the cure of the liquid adductmore » has shown that a slight change in the degassing time can significantly reduce foaming during degassing.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Young, D.A.; Smith, C.H.

A carboxyl-terminated butadiene/acrylonitrile (CTBN)/epoxy resin adduct, used to encapsulate electronic devices, was studied to improve its quality and reliability. The average physical and mechanical properties of the amine-cured product were obtained by testing 16 batches of adduct prepared from 13 separate lots of CTBN. It was found that by using a CTBN with a higher acrylonitrile content (or one in which the chemical structure includes carboxyl groups in the chain backbone, in addition to end termination), a clear, soluble liquid adduct that does not separate in storage or transit could be prepared. These materials also produced clear epoxy castings andmore » filled potting compounds with improved impact, flexural, compressive, and tensile strengths.« less

Geohydrology of the Standing Rock Indian Reservation, North and South Dakota

USGS Publications Warehouse

Howells, Lewis W.

1982-01-01

Effective improvement of economic and social conditions of Indians living on the Standing Rock Indian Reservation has been hampered by lack of adequate and reliable information about the quantity and quality of water supplies available for development.  Compounding the problem is the recent filling of Oahe Reservoir (now Lake Oahe), which flooded about 55,000 acres of Indian land, and the consequent relocation of many residents.  This report summarizes the results of a water-resources study made at the request of the U.S. Bureau of Indian Affairs.  It is intended to provide some of the needed information on water supplies that could be used to alleviate the problems mentioned.

Geohydrology of Crow Creek and Lower Brule Indian Reservations, South Dakota

USGS Publications Warehouse

Howells, Lewis W.

1974-01-01

Effective improvement of economic and social conditions of Indians living on Crow Creek and Lower Brule Reservations has been hampered by lack of adequate and reliable information about the quantity and quality of water supplies available for development.  Compounding the problem, and making especially pressing the need for discovery and development of new water supplies, is the recent filling of Fort Randall and Big Bend Reservoirs on the Missouri River, and the consequent relocation of may residents.  Much of the best land and known water supplies are inundated beneath the reservoirs.  This report summarized the results of a water-resources study made at the request of the U.S. Bureau of Indian Affairs.

Modulating the band structure and sub-bandgap absorption of Co-hyperdoped silicon by co-doping with shallow-level elements

NASA Astrophysics Data System (ADS)

Dong, Xiao; Fang, Xiuxiu; Wang, Yongyong; Song, Xiaohui; Lu, Zhansheng

2018-06-01

Hyperdoped group-III elements can lower the Fermi energy in the band structures of Co-hyperdoped silicon. When the Co-to-X (X = B, Al, Ga) ratio is 2:1, the intermediate band (IB) in the bandgap includes the Fermi energy and is partially filled by electrons, which is in accordance with the requirement of an IB material. The hyperdoped X atoms can cause the blueshift of the sub-bandgap absorption of the compound compared with the material with no shallow-level elements, which is due to the enlargement of the electronic excitation energy of the Co,X-co-doped silicon.

Cohesive Energies of Some Transition Metal Compounds Using Embedded Clusters

NASA Astrophysics Data System (ADS)

Press, Mehernosh Rustom

The molecular-clusters approach to electronic structure calculation is especially well-suited to the study of properties that depend primarily on the local environment of a system, especially those with no translational symmetry, e.g. systems with defects and structural deformations. The presence of the rest of the crystal environment can be accounted for approximately by embedding the cluster in a self-consistent crystal potential. This thesis makes a contribution in the area of investigating the capability of embedded molecular-clusters to yield reliable bulk structural properties. To this end, an algorithm for calculating the cohesive energies of clusters within the discrete-variational X(,(alpha)) LCAO-MO formulation is set up and verified on simple solids: Li, Na, Cu and LiF. We then use this formulation to study transition metal compounds, for which the interesting physics lies in local lattice defects, foreign impurities and structural deformations. In a self -consistent calculation of the lattice energies and stability of defect clusters in wustite, Fe(,1-x)O, corner-sharing aggregates of the 4:1 defect are identified as the most stable defect configurations due to efficient compensation of the cluster charge. The intercalation properties of layered-transition-metal-dichalcogenides continues to be a fertile experimental working area, backed by comparatively little theoretical study. We find that intercalation of ZrS(,2) with Na perturbs the valence energy level structure sufficiently to induce a more ionic Zr-S bond, a narrowing of the optical gap and filling of the lowest unoccupied host lattice orbitals with the electron donated by Na. Fe - intercalation in ZrS(,2) is accommodated via a strong Fe-S bond, impurity-like band levels in the optical gap of the host and hybridization-driven compression and lowering of the conduction band energy levels. The piezoelectric cuprous halides, CuCl and CuBr, exhibit a host of intriguing properties due to a filled and very active d('10) shell at the Fermi energy. A self-consistent calculation via energy minimization of the internal strain in these compounds shows both Cu-halide bonds to be very rigid with little charge delocalization under strain. Piezoelectric response is calculated in terms of effective charges and quadrupolar moments, e(,T) and (DELTA)Q.

Silicone rubber selection for passive sampling of pesticides in water.

PubMed

Martin, A; Margoum, C; Randon, J; Coquery, M

2016-11-01

Silicone rubber can extract organic compounds with a broad range of polarities (logKow>2-3) from aqueous samples. Such compounds include substances of major concern in the protection of aquatic ecosystems and human health, e.g. pesticides. Silicone rubbers (SRs) with various characteristics have been successfully used in sorptive methods for water sample extraction in the laboratory (SPME, SBSE), and for passive sampling in aquatic environments. However, only few studies have evaluated variability in organic compound sorption due to the origin of SRs, particularly for pesticides. The aim of this study was to select an SR for the extraction of pesticides from water samples by passive sampling. To this end we measured the impact of seven SR formulations on sorption capacity, defined by the partition coefficient (Ksw). Kinetic experiments and sorption isotherms were performed to determine extraction recovery as a selection criterion for SRs, and pesticide partition coefficients. Very large differences in affinity for pesticides were found between two kinds of SRs: "Polymerized SR kits" and "Manufactured SRs". One SR was chosen among the "Manufactured SRs", and the Ksw values of 21 pesticides were determined, filling a gap in the literature (1.50

The Effect of Premixed Al-Cu Powder on the Stir Zone in Friction Stir Welding of AA3003-H18

NASA Astrophysics Data System (ADS)

Abnar, B.; Kazeminezhad, M.; Kokabi, A. H.

2015-02-01

In this research, 3-mm-thick AA3003-H18 non-heat-treatable aluminum alloy plates were joined by friction stir welding (FSW). It was performed by adding pure Cu and premixed Cu-Al powders at various rotational speeds of 800, 1000, and 1200 rpm and constant traveling speeds of 100 mm/min. At first, the powder was filled into the gap (0.2 or 0.4 mm) between two aluminum alloy plates, and then the FSW process was performed in two passes. The microstructure, mechanical properties, and formation of intermetallic compounds were investigated in both cases of using pure Cu and premixed Al-Cu powders. The results of using pure Cu and premixed Al-Cu powders were compared in the stir zone at various rotational speeds. The copper particle distribution and formation of Al-Cu intermetallic compounds (Al2Cu and AlCu) in the stir zone were desirable using premixed Al-Cu powder into the gap. The hardness values were significantly increased by formation of Al-Cu intermetallic compounds in the stir zone and it was uniform throughout the stir zone when premixed Al-Cu powder was used. Also, longitudinal tensile strength from the stir zone was higher when premixed Al-Cu powder was used instead of pure Cu powder.

Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium.

PubMed

Schebarchov, D; Gaston, N

2012-07-28

The electronic structure of known cluster compounds with a cage-like icosahedral Ga(12) centre is studied by first-principles theoretical methods, based on density functional theory. We consider these hollow metalloid nanostructures in the context of the polymorphism of the bulk, and identify a close relation to the α phase of gallium. This previously unrecognised connection is established using the electron localisation function, which reveals the ubiquitous presence of radially-pointing covalent bonds around the Ga(12) centre--analogous to the covalent bonds between buckled deltahedral planes in α-Ga. Furthermore, we find prominent superatom shell structure in these clusters, despite their hollow icosahedral motif and the presence of covalent bonds. The exact nature of the electronic shell structure is contrasted with simple electron shell models based on jellium, and we demonstrate how the interplay between gallium dimerisation, ligand- and crystal-field effects can alter the splitting of the partially filled 1F shell. Finally, in the unique compound where the Ga(12) centre is bridged by six phosphorus ligands, the electronic structure most closely resembles that of δ-Ga and there are no well-defined superatom orbitals. The results of this comprehensive study bring new insights into the nature of chemical bonding in metalloid gallium compounds and the relation to bulk gallium metal, and they may also guide the development of more general models for ligand-protected clusters.

Opportunities for natural products in 21st century antibiotic discovery.

PubMed

Wright, Gerard D

2017-07-01

Natural products and their derivatives are mainstays of our antibiotic drugs, but they are increasingly in peril. The combination of widespread multidrug resistance in once susceptible bacterial pathogens, disenchantment with natural products as sources of new drugs, lack of success using synthetic compounds and target-based discovery methods, along with shifting economic and regulatory issues, conspire to move investment in research and development away from the antibiotics arena. The result is a growing crisis in antibiotic drug discovery that threatens modern medicine. 21 st century natural product research is perfectly positioned to fill the antibiotic discovery gap and bring new drug candidates to the clinic. Innovations in genomics and techniques to explore new sources of antimicrobial chemical matter are revealing new chemistry. Increasing appreciation of the value of narrow-spectrum drugs and re-examination of once discarded chemical scaffolds coupled with synthetic biology methods to generate new compounds and improve yields offer new strategies to revitalize once moribund natural product programs. The increasing awareness that the combination of antibiotics with adjuvants, non-antibiotic compounds that overcome resistance and enhance drug activity, can rescue older chemical scaffolds, and concepts such as blocking pathogen virulence present orthogonal strategies to traditional antibiotics. In all these areas, natural products offer chemical matter, shaped by natural selection, that is privileged in this therapeutic area. Natural product research is poised to regain prominence in delivering new drugs to solve the antibiotic crisis.

Calcium phosphates: what is the evidence?

PubMed

Larsson, Sune

2010-03-01

A number of different calcium phosphate compounds such as calcium phosphate cements and solid beta-tricalcium phosphate products have been introduced during the last decade. The chemical composition mimics the mineral phase of bone and as a result of this likeness, the materials seem to be remodeled as for normal bone through a cell-mediated process that involves osteoclastic activity. This is a major difference when compared with, for instance, calcium sulphate compounds that after implantation dissolve irrespective of the new bone formation rate. Calcium phosphates are highly biocompatible and in addition, they act as synthetic osteoconductive scaffolds after implantation in bone. When placed adjacent to bone, osteoid is formed directly on the surface of the calcium phosphate with no soft tissue interposed. Remodeling is slow and incomplete, but by adding more and larger pores, like in ultraporous beta-tricalcium phosphate, complete or nearly complete resorption can be achieved. The indications explored so far include filling of metaphyseal fracture voids or bone cysts, a volume expander in conjunction with inductive products, and as a carrier for various growth factors and antibiotics. Calcium phosphate compounds such as calcium phosphate cement and beta-tricalcium phosphate will most certainly be part of the future armamentarium when dealing with fracture treatment. It is reasonable to believe that we have so far only seen the beginning when it comes to clinical applications.

Biodegradation and kinetics of organic compounds and heavy metals in an artificial wetland system (AWS) by using water hyacinths as a biological filter.

PubMed

Rodríguez-Espinosa, P F; Mendoza-Pérez, J A; Tabla-Hernandez, J; Martínez-Tavera, E; Monroy-Mendieta, M M

2018-01-02

The objective of the present study was to investigate the ability of water hyacinth (Eichhornia crassipes) to absorb organic compounds (potassium hydrogen phthalate, sodium tartrate, malathion, 2,4-dichlorophenoxy acetic acid (2,4-D), and piroxicam). For the aforementioned purpose, an artificial wetland system (AWS) was constructed and filled with water hyacinth collected from the Valsequillo Reservoir, Puebla, Mexico. Potassium hydrogen phthalate and sodium tartrate were measured in terms of chemical oxygen demand (COD) and biological oxygen demand (BOD). The present study indicated that the water hyacinths absorbed nearly 1.8-16.6 g of COD kg -1 dm (dry mass of water hyacinth), while the absorbance efficiency of BOD was observed to be 45.8%. The results also indicated that the maximum absorbance efficiency of malathion, 2,4-D, and piroxicam was observed to be 67.6%, 58.3%, and 99.1%, respectively. The kinetics of organic compounds fitted different orders as malathion followed a zeroth-order reaction, while 2,4-D and piroxicam followed the first-order reactions. Preliminary assessment of absorption of heavy metals by the water hyacinth in the AWS was observed to be (all values in mg g -1 ) 7 (Ni), 13.4 (Cd), 16.3 (Pb), and 17.5 (Zn) of dry biomass, thus proving its feasibility to depurate wastewater.

Jeffamine Derivatized TentaGel Beads and PDMS Microbead Cassettes for Ultra-high Throughput in situ Releasable Solution-Phase Cell-based Screening of OBOC Combinatorial Small Molecule Libraries

PubMed Central

Townsend, Jared B.; Shaheen, Farzana; Liu, Ruiwu; Lam, Kit S.

2011-01-01

A method to efficiently immobilize and partition large quantities of microbeads in an array format in microfabricated polydimethylsiloxane (PDMS) cassette for high-throughput in situ releasable solution-phase cell-based screening of one-bead-one-compound (OBOC) combinatorial libraries is described. Commercially available Jeffamine triamine T-403 (∼440 Da) was derivatized such that two of its amino groups were protected by Fmoc and the remaining amino group capped with succinic anhydride to generate a carboxyl group. This resulting tri-functional hydrophilic polymer was then sequentially coupled two times to the outer layer of topologically segregated bilayer TentaGel (TG) beads with solid phase peptide synthesis chemistry, resulting in beads with increased loading capacity, hydrophilicity and porosity at the outer layer. We have found that such bead configuration can facilitate ultra high-throughput in situ releasable solution-phase screening of OBOC libraries. An encoded releasable OBOC small molecule library was constructed on Jeffamine derivatized TG beads with library compounds tethered to the outer layer via a disulfide linker and coding tags in the interior of the beads. Compound-beads could be efficiently loaded (5-10 minutes) into a 5 cm diameter Petri dish containing a 10,000-well PDMS microbead cassette, such that over 90% of the microwells were each filled with only one compound-bead. Jurkat T-lymphoid cancer cells suspended in Matrigel® were then layered over the microbead cassette to immobilize the compound-beads. After 24 hours of incubation at 37°C, dithiothreitol was added to trigger the release of library compounds. Forty-eight hours later, MTT reporter assay was used to identify regions of reduced cell viability surrounding each positive bead. From a total of about 20,000 beads screened, 3 positive beads were detected and physically isolated for decoding. A strong consensus motif was identified for these three positive compounds. These compounds were re-synthesized and found to be cytotoxic (IC50 50-150 μM) against two T-lymphoma cell lines and less so against the MDA-MB 231 breast cancer cell line. This novel ultra high-throughput OBOC releasable method can potentially be adapted to many existing 96- or 384-well solution-phase cell-based or biochemical assays. PMID:20593859

Absence of a long-range ordered magnetic ground state in Pr3Rh4Sn13 studied through specific heat and inelastic neutron scattering

NASA Astrophysics Data System (ADS)

Nair, Harikrishnan S.; Ogunbunmi, Michael O.; Ghosh, S. K.; Adroja, D. T.; Koza, M. M.; Guidi, T.; Strydom, A. M.

2018-04-01

Signatures of absence of a long-range ordered magnetic ground state down to 0.36 K are observed in magnetic susceptibility, specific heat, thermal/electrical transport and inelastic neutron scattering data of the quasi-skutterudite compound Pr3Rh4Sn13 which crystallizes in the Yb3Rh4Sn13-type structure with a cage-like network of Sn atoms. In this structure, Pr3+ occupies a lattice site with D 2d point symmetry having a ninefold degeneracy corresponding to J  =  4. The magnetic susceptibility of Pr3Rh4Sn13 shows only a weak temperature dependence below 10 K otherwise remaining paramagnetic-like in the range, 10 K-300 K. From the inelastic neutron scattering intensity of Pr3Rh4Sn13 recorded at different temperatures, we identify excitations at 4.5(7) K, 5.42(6) K, 10.77(5) K, 27.27(5) K, 192.28(4) K and 308.33(3) K through a careful peak analysis. However, no signatures of long-range magnetic order are observed in the neutron data down to 1.5 K, which is also confirmed by the specific heat data down to 0.36 K. A broad Schottky-like peak is recovered for the magnetic part of the specific heat, C 4f, which suggests the role of crystal electric fields of Pr3+ . A crystalline electric field model consisting of 7 levels was applied to C 4f which leads to the estimation of energy levels at 4.48(2) K, 6.94(4) K, 11.23(8) K, 27.01(5) K, 193.12(6) K and 367.30(2) K. The CEF energy levels estimated from the heat capacity analysis are in close agreement with the excitation energies seen in the neutron data. The Sommerfeld coefficient estimated from the analysis of magnetic specific heat is γ = 761(6) mJ K-2 mol-Pr which suggests the formation of heavy itinerant quasi-particles in Pr3Rh4Sn13. Combining inelastic neutron scattering results, analysis of the specific heat data down to 0.36 K, magnetic susceptibility and, electrical and thermal transport, we establish the absence of long-range ordered magnetic ground state in Pr3Rh4Sn13.

Friction and wear performance of some thermoplastic polymers and polymer composites against unsaturated polyester

NASA Astrophysics Data System (ADS)

Unal, H.; Mimaroglu, A.; Arda, T.

2006-09-01

Wear experiments have been carried out with a range of unfilled and filled engineering thermoplastic polymers sliding against a 15% glass fibre reinforced unsaturated polyester polymer under 20, 40 and 60 N loads and 0.5 m/s sliding speed. Pin materials used in this experimental investigation are polyamide 66 (PA 66), poly-ether-ether-ketone (PEEK) and aliphatic polyketone (APK), glass fibre reinforced polyamide 46 (PA 46 + 30% GFR), glass fibre reinforced polytetrafluoroethylene (PTFE + 17% GFR), glass fibre reinforced poly-ether-ether-ketone (PEEK + 20% GFR), glass fibre reinforced poly-phylene-sulfide (PPS + 30% GFR), polytetrafluoroethylene filled polyamide 66 (PA 66 + 10% PTFE) and bronze filled pofytetrafluoroethylene (PTFE + 25% bronze) engineering polymers. The disc material is a 15% glass fibre reinforced unsaturated polyester thermoset polymer produced by Bulk Moulding Compound (BMC). Sliding wear tests were carried out on a pin-on-disc apparatus under 0.5 m/s sliding speed and load values of 20, 40 and 60 N. The results showed that the highest specific wear rate is for PPS + 30% GFR with a value of 1 × 10 -11 m 2/N and the lowest wear rate is for PTFE + 17% GFR with a value of 9.41 × 10 -15 m 2/N. For the materials and test conditions of this investigation, apart from polyamide 66 and PA 46 + 30% GFR polymers, the coefficient of friction and specific wear rates are not significantly affected by the change in load value. For polyamide 66 and PA 46 + 30% GFR polymers the coefficient of friction and specific wear rates vary linearly with the variation in load values.

Stability of selected volatile breath constituents in Tedlar, Kynar and Flexfilm sampling bags

PubMed Central

Mochalski, Paweł; King, Julian; Unterkofler, Karl; Amann, Anton

2016-01-01

The stability of 41 selected breath constituents in three types of polymer sampling bags, Tedlar, Kynar, and Flexfilm, was investigated using solid phase microextraction and gas chromatography mass spectrometry. The tested molecular species belong to different chemical classes (hydrocarbons, ketones, aldehydes, aromatics, sulphurs, esters, terpenes, etc.) and exhibit close-to-breath low ppb levels (3–12 ppb) with the exception of isoprene, acetone and acetonitrile (106 ppb, 760 ppb, 42 ppb respectively). Stability tests comprised the background emission of contaminants, recovery from dry samples, recovery from humid samples (RH 80% at 37 °C), influence of the bag’s filling degree, and reusability. Findings yield evidence of the superiority of Tedlar bags over remaining polymers in terms of background emission, species stability (up to 7 days for dry samples), and reusability. Recoveries of species under study suffered from the presence of high amounts of water (losses up to 10%). However, only heavier volatiles, with molecular masses higher than 90, exhibited more pronounced losses (20–40%). The sample size (the degree of bag filling) was found to be one of the most important factors affecting the sample integrity. To sum up, it is recommended to store breath samples in pre-conditioned Tedlar bags up to 6 hours at the maximum possible filling volume. Among the remaining films, Kynar can be considered as an alternative to Tedlar; however, higher losses of compounds should be expected even within the first hours of storage. Due to the high background emission Flexfilm is not suitable for sampling and storage of samples for analyses aiming at volatiles at a low ppb level. PMID:23323261

Low-energy inelastic response in the superconducting phases of PrOs4Sb12

NASA Astrophysics Data System (ADS)

Setty, Chandan; Wang, Yuxuan; Phillips, Philip W.

2017-08-01

Recent ac susceptibility and polar Kerr effect measurements in the skutterudite superconductor PrOs4Sb12 (POS) (E. M. Levenson-Falk, E. R. Schemm, M. B. Maple, and A. Kapitulnik, arXiv:1609.07535) uncovered the nature of the superconducting double transition from a high-temperature, high-field, time-reversal symmetric phase (or the A phase) to a low-temperature, low-field, time-reversal symmetry-broken phase (or the B phase). Starting from a microscopic model, we derive a Ginzburg-Landau expansion relevant to POS that describes this entrance into the time-reversal symmetry-broken phase along the temperature axis. We also provide a study of the low-energy inelastic (Raman) response in both the A and B phases of POS, and seek additional signatures which could help reveal the exact form of the gap functions previously proposed in these phases. By appropriately manipulating the incoming and scattered light geometries, along with additional subtraction procedures and suitable assumptions, we show that one can access the various irreducible representations contained in the point group describing POS. We demonstrate how to use this technique on example order parameters proposed in POS. Depending on whether there exist nodes along the c axis, we find additional low-energy spectral weight within the superconducting gap in the Eg geometry, a feature that could pinpoint the location of nodes on the Fermi surface.

Electrons and phonons in layered and monolayer vanadium pentoxide

NASA Astrophysics Data System (ADS)

Lambrecht, Walter R. L.

Vanadium pentoxide (V2O5) is a layered material with the potential for interesting new properties when made in 2D mono- or few-layer form. Its band structure is characterized by a split-off conduction band. The lowest conduction band is separated from the rest of the conduction bands by about 1 eV and consists of V-dxy orbitals, non-bonding to the oxygens by symmetry. This narrow band has dispersion essentially along the direction of chains occurring in the layer. When this band becomes half-filled by doping, spin-splitting occurs accompanied by an antiferromagnetic coupling between nearest neighbors along the chain direction. This situation is well known to occur in the so-called ladder compound NaV2O5 , which was extensively studied in the late 90s as a potential spin-Peierls or charge ordering compound. However, the monolayer form of V2O5 may allow for other ways to control the doping by gating, removing vanadyl oxygens, adsorption of alkali metals, nanoribbon formation, etc. Our calculations predict a switch from antiferromagnetic to ferromagnetic coupling for doping slightly less than half filling of the split-off band. In this talk we will discuss our recent work on the electronic band structure of both bulk and monolayer V2O5 as well as the phonons. We find that the quasi-particle self-consistent GW method strongly overestimates the band gap. Lattice polarization corrections of the screening are required because of the large LO/TO phonon frequency ratios. Excitonic effects may also be expected to be fairly large. We find that some of the vibrational modes, notably the vanadyl-oxygen bond stretch perpendicular to the layer, unexpectedly shows a strong blue shift. This is explained in terms of reduced screening affecting the long-range dipole components of the force constants. Supported by AFOSR and DOE. Work done with Churna Bhandari, Mark van Schilfgaarde and Andre Schleiffe.

Feasibility Assessment of Thermal Barrier Seals for Extreme Transient Temperatures

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.; Dunlap, Patrick H., Jr.

1998-01-01

The assembly joints of modem solid rocket motor cases are generally sealed using conventional O-ring type seals. The 5500+ F combustion gases produced by rocket motors are kept a safe distance away from the seals by thick layers of phenolic insulation. Special compounds are used to fill insulation gaps leading up to the seals to prevent a direct flowpath to them. Design criteria require that the seals should not experience torching or charring during operation, or their sealing ability would be compromised. On limited occasions, NASA has observed charring of the primary O-rings of the Space Shuttle solid rocket nozzle assembly joints due to parasitic leakage paths opening up in the gap-fill compounds during rocket operation. NASA is investigating different approaches for preventing torching or charring of the primary O-rings. One approach is to implement a braided rope seal upstream of the primary O-ring to serve as a thermal barrier that prevents the hot gases from impinging on the O-ring seals. This paper presents flow, resiliency, and thermal resistance for several types of NASA rope seals braided out of carbon fibers. Burn tests were performed to determine the time to burn through each of the seals when exposed to the flame of an oxyacetylene torch (5500 F), representative of the 5500 F solid rocket motor combustion temperatures. Rope seals braided out of carbon fibers endured the flame for over six minutes, three times longer than solid rocket motor burn time. Room and high temperature flow tests are presented for the carbon seals for different amounts of linear compression. Room temperature compression tests were performed to assess seal resiliency and unit preloads as a function of compression. The thermal barrier seal was tested in a subscale "char" motor test in which the seal sealed an intentional defect in the gap insulation. Temperature measurements indicated that the seal blocked 2500 F combustion gases on the upstream side with very little temperature rise on the downstream side.

Mechanism and significance of slip and new mixing elements during flow in modular intermeshing co-rotating twin screw extruders

NASA Astrophysics Data System (ADS)

Ban, Kyunha

We have investigated slippage effect on melt flow of various polyolefins and their compounds in modular intermeshing co-rotating twin screw extruder, which include high density polyethylene (HDPE), isotactic polypropylene (iPP), isotactic polybutene-1 (PB1), isotactic poly(4-methyl pentene-1) (P4MP1) and two different kinds of particle filled polypropylenes (PP/carbon black and PP/Silica). To induce slippage during the process, octadecanoic acid was introduced on the second port of the extruder. Length of fill, die pressure and screw characteristics in twin screw extruder were studied under varying processing parameters: volumetric flow rate, screw rotational speed, and die geometry. The effort to account for these variations on slippage effect was combined with considerations of the structures of polyolefins and polarities of fillers. One of five different polyolefins, CPO, has different backbone structure and the others have different pendant group. The order of pendant group size from small to big was found out to be HDPE > PP > PB1 > P4MP1. Two different kinds of inorganic particle fillers (carbon black and silica) were compounded to study the effect of polarity of inorganic particles on the slippage behavior. Carbon black represented non-polar filler and silica represented polar filler. In order to make objective and quantitative predictions in twin screw extrusion process, it was necessary to figure out slip velocity - shear stress relation since the boundary conditions on the barrel, screw and die surfaces are determined by slip velocities which are only can be predicted from applied shear stress fields. From the Mooney's method, we could find out slip velocity - shear stress relations using three different diameters of capillary dies having same L/D ratio. A numerical method (Flow Analysis Network method) was applied to simulate the effect of slippage on the flow in twin screw channel based on the slip velocity and shear stress relations obtained from capillary experiments. To confirm the simulation, length of fills for various process conditions were predicted by simulation and they were compared with experimental results. In addition, the screw characteristics and flow patterns for two different special mixing elements (SME, ZME) were obtained to investigate the mechanism and functions of these elements using the FAN method. The simulation of these special mixing elements were compared with conventional screw elements which having same helix angle, diameter and length.

Odd-Z Transactinide Compound Nucleus Reactions Including the Discovery of 260Bh

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, Sarah L.

Several reactions producing odd-Z transactinide compound nuclei were studiedwith the 88-Inch Cyclotron and the Berkeley Gas-Filled Separator at the Lawrence Berkeley National Laboratory. The goal was to produce the same compound nucleus ator near the same excitation energy with similar values of angular momentum via differentnuclear reactions. In doing so, it can be determined if there is a preference in entrancechannel, because under these experimental conditions the survival portion of Swiatecki, Siwek-Wilcznska, and Wilczynski's"Fusion By Diffusion" model is nearly identical forthe two reactions. Additionally, because the same compound nucleus is produced, theexit channel is the same. Four compound nuclei were examined in this study: 258Db, 262Bh, 266Mt, and 272Rg. These nuclei were produced by using very similar heavy-ion induced-fusion reactions which differ only by one proton in the projectile or target nucleus (e.g.: 50Ti + 209Bi vs. 51V + 208Pb). Peak 1n exit channel cross sections were determined for each reaction in each pair, and three of the four pairs' cross sections were identical within statistical uncertainties. This indicates there is not an obvious preference of entrancechannel in these paired reactions. Charge equilibration immediately prior to fusionleading to a decreased fusion barrier is the likely cause of this phenomenon. In addition to this systematic study, the lightest isotope of element 107, bohrium, was discovered in the 209Bi( 52Cr,n) reaction. 260Bh was found to decay by emission of a 10.16 MeV alpha particle with a half-life of 35more » $$+19\\atop{-9}$$ ms. The cross section is 59 pb at an excitation energy of 15.0 MeV. The effect of the N = 152 shell is also seen in this isotope's alpha particle energy, the first evidence of such an effect in Bh. All reactions studied are also compared to model predictions by Swiatecki, Siwek-Wilcznska, and Wilczynski 's" Fusion By Diffusion " theory.« less

Volatile-organic molecular characterization of shale-oil produced water from the Permian Basin

USGS Publications Warehouse

Khan, Naima A.; Engle, Mark A.; Dungan, Barry; Holguin, F. Omar; Xu, Pei; Carroll, Kenneth C.

2016-01-01

Growth in unconventional oil and gas has spurred concerns on environmental impact and interest in beneficial uses of produced water (PW), especially in arid regions such as the Permian Basin, the largest U.S. tight-oil producer. To evaluate environmental impact, treatment, and reuse potential, there is a need to characterize the compositional variability of PW. Although hydraulic fracturing has caused a significant increase in shale-oil production, there are no high-resolution organic composition data for the shale-oil PW from the Permian Basin or other shale-oil plays (Eagle Ford, Bakken, etc.). PW was collected from shale-oil wells in the Midland sub-basin of the Permian Basin. Molecular characterization was conducted using high-resolution solid phase micro extraction gas chromatography time-of-flight mass spectrometry. Approximately 1400 compounds were identified, and 327 compounds had a >70% library match. PW contained alkane, cyclohexane, cyclopentane, BTEX (benzene, toluene, ethylbenzene, and xylene), alkyl benzenes, propyl-benzene, and naphthalene. PW also contained heteroatomic compounds containing nitrogen, oxygen, and sulfur. 3D van Krevelen and double bond equivalence versus carbon number analyses were used to evaluate molecular variability. Source composition, as well as solubility, controlled the distribution of volatile compounds found in shale-oil PW. The salinity also increased with depth, ranging from 105 to 162 g/L total dissolved solids. These data fill a gap for shale-oil PW composition, the associated petroleomics plots provide a fingerprinting framework, and the results for the Permian shale-oil PW suggest that partial treatment of suspended solids and organics would support some beneficial uses such as onsite reuse and bio-energy production.

2D-1D structural phase transformation of Co(II) 3,5-pyridinedicarboxylate frameworks with chromotropism.

PubMed

Cheansirisomboon, Achareeya; Pakawatchai, Chaveng; Youngme, Sujittra

2012-09-21

Two new metal-organic frameworks [Co(pydc)(H(2)O)(2)](n) (1) and [Co(pydc)(H(2)O)(4)](n)(H(2)O)(n) (2), (pydc = 3,5-pyridinedicarboxylate) have been synthesized by a diffusion method and characterized by single-crystal X-ray diffraction. The structure of 1 reveals an infinite 2D layer with honeycomb-like cavities in which each pydc ligand bridges three Co(II) ions. The adjacent 2D layers are orderly packed in an ABAB-type array via intermolecular interactions of the combined π-π stacking and hydrogen bonds to form a 3D supramolecular architecture. Interestingly, compound 1 exhibits a water induced crystal-to-amorphous transformation with chromotropism confirmed by spectroscopic techniques, elemental analysis, TGA and XRPD. When this amorphous phase (1A) was exposed to water vapor, it was readily converted into the second crystalline phase 1B with a color change. Moreover, a reversible process between 1A and 1B was performed. In the case of compound 2, pydc acts as didentate bridging ligand connecting two Co(II) ions, leading to a 1D zig-zag chain. Guest water molecules fill the gaps in between chains and form hydrogen bonds with the host chains stabilizing the 3D network of 2. Additionally, compound 2 also exhibits a water induced crystal-to-amorphous transformation with chromotropism and the reversible process was also performed between the dehydrated (2A) and rehydrated (2') forms. Surprisingly, the IR and UV-vis spectra, elemental analysis, TGA curve and XRPD pattern of the rehydrated second phase 1B are found to be identical to that of 2 and 2', these results confirm that 2, 2' and 1B are the same compound.

Analytical procedure for the determination of very volatile organic compounds (C3-C6) in indoor air.

PubMed

Schieweck, Alexandra; Gunschera, Jan; Varol, Deniz; Salthammer, Tunga

2018-05-01

The substance group of very volatile organic compounds (VVOCs) is moving into the focus of indoor air analysis, facing ongoing regulations at international and European levels targeting on indoor air quality and human health. However, there exists at present no validated analysis for the identification and quantification of VVOCs in indoor air. Therefore, the present study targeted on the development of an analytical method in order to sample the maximum possible quantity of VVOCs in indoor air on solid sorbents with subsequent analysis by thermal desorption and coupled gas chromatography/mass spectrometry (TDS-GC/MS). For this purpose, it was necessary to investigate the performance of available sorbents and to optimize the parameters of GC/MS analysis. Stainless steel tubes filled with Carbograph 5TD were applied successfully for low-volume sampling (2-4 l) with minimal breakthrough (< 1%). With the developed method, VVOCs between C 3 and C 6 of different volatility and polarity  can be detected even in trace quantities with low limits of quantitation (LOQ; 1-3 μg m -3 ). Limitations occur for low molecular weight compounds ≤C 3 , especially for polar substances, such as carboxylic acids and for some aldehydes and alcohols. Consequently, established methods for the quantification of these compounds in indoor air cannot be fully substituted yet. At least three different analytical techniques are needed to cover the large spectrum of relevant VVOCs in indoor air. In addition, unexpected reaction products might occur and need to be taken into account to avoid misinterpretation of chromatographic signals. Graphical abstract Solid sorbent sampling of VVOCs (C 3 -C 6 ) in indoor air with subsequent TDS-GC/MS analysis.

Enantiomeric separation of some demethylated analogues of clofibric acid by capillary zone electrophoresis and nano-liquid chromatography.

PubMed

Fantacuzzi, Marialuigia; Bettoni, Giancarlo; D'Orazio, Giovanni; Fanali, Salvatore

2006-03-01

The enantiomeric separation of some demethylated analogues of clofibric acid, namely 2-(6-chloro-benzothiazol-2-ylsulfanyl)-, 2-(6-methoxy-benzothiazol-2-ylsulfanyl)-, 2-(quinolin-2-yloxy)-, 2-(6-chloro-quinolin-2-yloxy)-, 2-(7-chloro-quinolin-4-yloxy)-propionic acid (compounds A-E, respectively), has been studied by CZE and nano-LC using for the first technique two beta-CD derivatives and vancomycin added to the BGE and vancomycin-modified silica particles for the second one, with the aim to find the optimum experimental conditions for the baseline resolution. The type and the concentration of the chiral selector added to the BGE, the buffer pH, the type of organic modifier and its concentration, the capillary temperature and the applied voltage played a very important role in the enantioresolution of the analysed compounds. The use of 6-monodeoxy-6-monoamino-beta-CD allowed to achieve baseline resolution of four of five clofibric acid derivatives in less than 10 min while heptakis-(2,3,6-tri-O-methyl)-beta-CD partially resolved the same compounds in their enantiomers. Employing vancomycin as the chiral selector in CZE, the counter-current partial filling method was chosen achieving baseline resolution of four analytes. All the studied compounds were enantioresolved employing a capillary column packed with vancomycin stationary phase by nano-LC, and the resolution was strongly influenced by the concentration of the organic modifier and by the pH of the mobile phase. The best results were achieved at pH 4.5 in presence of 60% of methanol (MeOH). However, longer analysis times were observed in the experiments carried out by nano-LC.

Analytical methodology for sampling and analysing eight siloxanes and trimethylsilanol in biogas from different wastewater treatment plants in Europe.

PubMed

Raich-Montiu, J; Ribas-Font, C; de Arespacochaga, N; Roig-Torres, E; Broto-Puig, F; Crest, M; Bouchy, L; Cortina, J L

2014-02-17

Siloxanes and trimethylsilanol belong to a family of organic silicone compounds that are currently used extensively in industry. Those that are prone to volatilisation become minor compounds in biogas adversely affecting energetic applications. However, non-standard analytical methodologies are available to analyse biogas-based gaseous matrixes. To this end, different sampling techniques (adsorbent tubes, impingers and tedlar bags) were compared using two different configurations: sampling directly from the biogas source or from a 200 L tedlar bag filled with biogas and homogenised. No significant differences were apparent between the two sampling configurations. The adsorbent tubes performed better than the tedlar bags and impingers, particularly for quantifying low concentrations. A method for the speciation of silicon compounds in biogas was developed using gas chromatography coupled with mass spectrometry working in dual scan/single ion monitoring mode. The optimised conditions could separate and quantify eight siloxane compounds (L2, L3, L4, L5, D3, D4, D5 and D6) and trimethylsilanol within fourteen minutes. Biogas from five waste water treatment plants located in Spain, France and England was sampled and analysed using the developed methodology. The siloxane concentrations in the biogas samples were influenced by the anaerobic digestion temperature, as well as the nature and composition of the sewage inlet. Siloxanes D4 and D5 were the most abundant, ranging in concentration from 1.5 to 10.1 and 10.8 to 124.0 mg Nm(-3), respectively, and exceeding the tolerance limit of most energy conversion systems. Copyright © 2013 Elsevier B.V. All rights reserved.

Volatile-organic molecular characterization of shale-oil produced water from the Permian Basin.

PubMed

Khan, Naima A; Engle, Mark; Dungan, Barry; Holguin, F Omar; Xu, Pei; Carroll, Kenneth C

2016-04-01

Growth in unconventional oil and gas has spurred concerns on environmental impact and interest in beneficial uses of produced water (PW), especially in arid regions such as the Permian Basin, the largest U.S. tight-oil producer. To evaluate environmental impact, treatment, and reuse potential, there is a need to characterize the compositional variability of PW. Although hydraulic fracturing has caused a significant increase in shale-oil production, there are no high-resolution organic composition data for the shale-oil PW from the Permian Basin or other shale-oil plays (Eagle Ford, Bakken, etc.). PW was collected from shale-oil wells in the Midland sub-basin of the Permian Basin. Molecular characterization was conducted using high-resolution solid phase micro extraction gas chromatography time-of-flight mass spectrometry. Approximately 1400 compounds were identified, and 327 compounds had a >70% library match. PW contained alkane, cyclohexane, cyclopentane, BTEX (benzene, toluene, ethylbenzene, and xylene), alkyl benzenes, propyl-benzene, and naphthalene. PW also contained heteroatomic compounds containing nitrogen, oxygen, and sulfur. 3D van Krevelen and double bond equivalence versus carbon number analyses were used to evaluate molecular variability. Source composition, as well as solubility, controlled the distribution of volatile compounds found in shale-oil PW. The salinity also increased with depth, ranging from 105 to 162 g/L total dissolved solids. These data fill a gap for shale-oil PW composition, the associated petroleomics plots provide a fingerprinting framework, and the results for the Permian shale-oil PW suggest that partial treatment of suspended solids and organics would support some beneficial uses such as onsite reuse and bio-energy production. Copyright © 2016 Elsevier Ltd. All rights reserved.

Productions of Volatile Organic Compounds (VOCs) in Surface Waters from Reactions with Atmospheric Ozone

NASA Astrophysics Data System (ADS)

Hopkins, Frances; Bell, Thomas; Yang, Mingxi

2017-04-01

Ozone (O3) is a key atmospheric oxidant, greenhouse gas and air pollutant. In marine environments, some atmospheric ozone is lost by reactions with aqueous compounds (e.g. dissolved organic material, DOM, dimethyl sulfide, DMS, and iodide) near the sea surface. These reactions also lead to formations of volatile organic compounds (VOCs). Removal of O3 by the ocean remains a large uncertainty in global and regional chemical transport models, hampering coastal air quality forecasts. To better understand the role of the ocean in controlling O3 concentrations in the coastal marine atmosphere, we designed and implemented a series of laboratory experiments whereby ambient surface seawater was bubbled with O3-enriched, VOC-free air in a custom-made glass bubble equilibration system. Gas phase concentrations of a range of VOCs were monitored continuously over the mass range m/z 33 - 137 at the outflow of the bubble equilibrator by a proton transfer reaction - mass spectrometer (PTR-MS). Gas phase O3 was also measured at the input and output of the equilibrator to monitor the uptake due to reactions with dissolved compounds in seawater. We observed consistent productions of a variety of VOCs upon reaction with O3, notably isoprene, aldehydes, and ketones. Aqueous DMS is rapidly removed from the reactions with O3. To test the importance of dissolved organic matter precursors, we added increasing (milliliter) volumes of Emiliania huxleyi culture to the equilibrator filled with aged seawater, and observed significant linear increases in gas phase concentrations of a number of VOCs. Reactions between DOM and O3 at the sea-air interface represent a potentially significant source of VOCs in marine air and a sink of atmospheric O3.

Determination of association constants between steroid compounds and albumins by partial-filling ACE.

PubMed

Amundsen, Lotta K; Sirén, Heli

2007-10-01

ACE is a popular technique for evaluating association constants between drugs and proteins. However, ACE has not previously been applied to study the association between electrically neutral biomolecules and plasma proteins. We studied the affinity between human and bovine serum albumins (HSA and BSA, respectively) and three neutral endogenous steroid hormones (testosterone, epitestosterone and androstenedione) and two synthetic analogues (methyltestosterone and fluoxymesterone) by applying the partial-filling technique in ACE (PF-ACE). From the endocrinological point of view, the distribution of endogenous steroids among plasma components is of great interest. Strong interactions with albumins suppress the biological activity of steroids. Notable differences in the association constants were observed. In the case of the endogenous steroids, the interactions between testosterone and the albumins were strongest, and those between androstenedione and the albumins were substantially weaker. The association constants, K(b), for testosterone, epitestosterone and androstenedione and HSA at 37 degrees C were 32 100 +/- 3600, 21 600 +/- 1500 and 13 300 +/- 1300 M(-1), respectively, while the corresponding values for the steroids and BSA were 18 800 +/- 1500, 14 000 +/- 400 and 7800 +/- 900 M(-1). Methyltestosterone was bound even more strongly than testosterone, while fluoxymesterone was only weakly bound by the albumins. Finally, the steroids were separated by PF-ACE with HSA and BSA used as resolving components.

Additive Manufacturing of Metallic and Ceramic Components by the Material Extrusion of Highly-Filled Polymers: A Review and Future Perspectives

PubMed Central

Cano, Santiago

2018-01-01

Additive manufacturing (AM) is the fabrication of real three-dimensional objects from metals, ceramics, or plastics by adding material, usually as layers. There are several variants of AM; among them material extrusion (ME) is one of the most versatile and widely used. In MEAM, molten or viscous materials are pushed through an orifice and are selectively deposited as strands to form stacked layers and subsequently a three-dimensional object. The commonly used materials for MEAM are thermoplastic polymers and particulate composites; however, recently innovative formulations of highly-filled polymers (HP) with metals or ceramics have also been made available. MEAM with HP is an indirect process, which uses sacrificial polymeric binders to shape metallic and ceramic components. After removing the binder, the powder particles are fused together in a conventional sintering step. In this review the different types of MEAM techniques and relevant industrial approaches for the fabrication of metallic and ceramic components are described. The composition of certain HP binder systems and powders are presented; the methods of compounding and filament making HP are explained; the stages of shaping, debinding, and sintering are discussed; and finally a comparison of the parts produced via MEAM-HP with those produced via other manufacturing techniques is presented. PMID:29783705

Additive Manufacturing of Metallic and Ceramic Components by the Material Extrusion of Highly-Filled Polymers: A Review and Future Perspectives.

PubMed

Gonzalez-Gutierrez, Joamin; Cano, Santiago; Schuschnigg, Stephan; Kukla, Christian; Sapkota, Janak; Holzer, Clemens

2018-05-18

Additive manufacturing (AM) is the fabrication of real three-dimensional objects from metals, ceramics, or plastics by adding material, usually as layers. There are several variants of AM; among them material extrusion (ME) is one of the most versatile and widely used. In MEAM, molten or viscous materials are pushed through an orifice and are selectively deposited as strands to form stacked layers and subsequently a three-dimensional object. The commonly used materials for MEAM are thermoplastic polymers and particulate composites; however, recently innovative formulations of highly-filled polymers (HP) with metals or ceramics have also been made available. MEAM with HP is an indirect process, which uses sacrificial polymeric binders to shape metallic and ceramic components. After removing the binder, the powder particles are fused together in a conventional sintering step. In this review the different types of MEAM techniques and relevant industrial approaches for the fabrication of metallic and ceramic components are described. The composition of certain HP binder systems and powders are presented; the methods of compounding and filament making HP are explained; the stages of shaping, debinding, and sintering are discussed; and finally a comparison of the parts produced via MEAM-HP with those produced via other manufacturing techniques is presented.

HvPap-1 C1A Protease and HvCPI-2 Cystatin Contribute to Barley Grain Filling and Germination1

PubMed Central

Velasco-Arroyo, Blanca; Cambra, Ines; Gonzalez-Melendi, Pablo; Lopez-Gonzalvez, Angeles; Garcia, Antonia

2016-01-01

Proteolysis is an essential process throughout the mobilization of storage proteins in barley (Hordeum vulgare) grains during germination. It involves numerous types of enzymes, with C1A Cys proteases the most abundant key players. Manipulation of the proteolytic machinery is a potential way to enhance grain yield and quality, and it could influence the mobilization of storage compounds along germination. Transgenic barley plants silencing or over-expressing the cathepsin F-like HvPap-1 Cys protease show differential accumulation of storage molecules such as starch, proteins, and free amino acids in the grain. It is particularly striking that the HvPap-1 artificial microRNA lines phenotype show a drastic delay in the grain germination process. Alterations to the proteolytic activities in the over-expressing and knock-down grains associated with changes in the level of expression of several C1A peptidases were also detected. Similarly, down-regulating cystatin Icy-2, one of the proteinaceous inhibitors of the cathepsin F-like protease, also has important effects on grain filling. However, the ultimate physiological influence of manipulating a peptidase or an inhibitor cannot be always predicted, since the plant tries to compensate the modified proteolytic effects by modulating the expression of some other peptidases or their inhibitors. PMID:26912343

Optical imaging of tumor cells in hollow fibers: evaluation of the antitumor activities of anticancer drugs and target validation.

PubMed

Zhang, Guo-Jun; Chen, Tsing-Bau; Bednar, Bohumil; Connolly, Brett M; Hargreaves, Richard; Sur, Cyrille; Williams, David L

2007-08-01

The in vivo hollow fiber assay, in which semipermeable hollow fibers filled with tumor cells, are implanted into animals, was originally developed to screen for anticancer compounds before assessment in more complex tumor models. To enhance screening and evaluation of anticancer drugs, we have applied optical imaging technology to this assay. To demonstrate that tumor cells inside hollow fibers can communicate with the host mice, we have used fluorescence imaging in vivo and CD31 immunostaining ex vivo to show that angiogenesis occurs around cell-filled hollow fibers by 2 weeks after subcutaneous implantation. Bioluminescence imaging has been used to follow the number of luciferase-expressing tumor cells within implanted hollow fibers; proliferation of those cells was found to be significantly inhibited by docetaxel or irinotecan. We also used bioluminescence imaging of hollow fibers to monitor the nuclear factor kappaB (NFkappaB) pathway in vivo; NFkappaB activation by lipopolysaccharide and tumor necrosis factor-alpha was evaluated in tumor cell lines genetically engineered to express luciferase controlled by an NFkappaB-responsive element. These results demonstrate that optical imaging of hollow fibers containing reporter tumor cells can be used for the rapid and accurate evaluation of antitumor activities of anticancer drugs and for measurement of molecular pathways.

The Feasibility and Functional Performance of Ternary Borate-Filled Hydrophilic Bone Cements: Targeting Therapeutic Release Thresholds for Strontium

PubMed Central

MacDonald, Kathleen; Price, Richard B.; Boyd, Daniel

2017-01-01

We examine the feasibility and functionality of hydrophilic modifications to a borate glass reinforced resin composite; with the objective of meeting and maintaining therapeutic thresholds for Sr release over time, as a potential method of incorporating antiosteoporotic therapy into a vertebroplasty material. Fifteen composites were formulated with the hydrophilic agent hydroxyl ethyl methacrylate (HEMA, 15, 22.5, 30, 37.5 or 45 wt% of resin phase) and filled with a borate glass (55, 60 or 65 wt% of total cement) with known Sr release characteristics. Cements were examined with respect to degree of cure, water sorption, Sr release, and biaxial flexural strength over 60 days of incubation in phosphate buffered saline. While water sorption and glass degradation increased with increasing HEMA content, Sr release peaked with the 30% HEMA compositions, scanning electron microscope (SEM) imaging confirmed the surface precipitation of a Sr phosphate compound. Biaxial flexural strengths ranged between 16 and 44 MPa, decreasing with increased HEMA content. Degree of cure increased with HEMA content (42 to 81%), while no significant effect was seen on setting times (209 to 263 s). High HEMA content may provide a method of increasing monomer conversion without effect on setting reaction, providing sustained mechanical strength over 60 days. PMID:28708123

Electrical conduction hysteresis in carbon black-filled butyl rubber compounds

NASA Astrophysics Data System (ADS)

Alzamil, M. A.; Alfaramawi, K.; Abboudy, S.; Abulnasr, L.

2018-04-01

Temperature and concentration dependence of electrical resistance of butyl rubber filled with GPF carbon black was carried out. Current-voltage (I-V) characteristics at room-temperature were also investigated. The I-V characteristics show that the behavior is linear at small voltages up to approximately 0.15 V and currents up to 0.05 mA indicating that the conduction mechanism was probably due to electron tunneling from the end of conductive path to the other one under the action of the applied electric field. At higher voltages, a nonlinear behavior was noticed. The nonlinearity was attributed to the joule heating effects. Electrical resistance of the butyl/GPF composites was measured as a function of temperature during heating and cooling cycles from 300 K and upward to a specific temperature. When the specimens were heated up, the resistance was observed to increase continuously with the rise of temperature. However, when the samples were cooled down, the resistance was observed to decrease following a different path. The presence of conduction hysteresis behavior in the resistance-temperature curves during the heating and cooling cycles was then verified. The electrical conduction of the composite system is supposed to follow an activation conduction mechanism. Activation energy was calculated at different filler concentrations for both the heating and cooling processes.

The Feasibility and Functional Performance of Ternary Borate-Filled Hydrophilic Bone Cements: Targeting Therapeutic Release Thresholds for Strontium.

PubMed

MacDonald, Kathleen; Price, Richard B; Boyd, Daniel

2017-07-14

We examine the feasibility and functionality of hydrophilic modifications to a borate glass reinforced resin composite; with the objective of meeting and maintaining therapeutic thresholds for Sr release over time, as a potential method of incorporating antiosteoporotic therapy into a vertebroplasty material. Fifteen composites were formulated with the hydrophilic agent hydroxyl ethyl methacrylate (HEMA, 15, 22.5, 30, 37.5 or 45 wt% of resin phase) and filled with a borate glass (55, 60 or 65 wt% of total cement) with known Sr release characteristics. Cements were examined with respect to degree of cure, water sorption, Sr release, and biaxial flexural strength over 60 days of incubation in phosphate buffered saline. While water sorption and glass degradation increased with increasing HEMA content, Sr release peaked with the 30% HEMA compositions, scanning electron microscope (SEM) imaging confirmed the surface precipitation of a Sr phosphate compound. Biaxial flexural strengths ranged between 16 and 44 MPa, decreasing with increased HEMA content. Degree of cure increased with HEMA content (42 to 81%), while no significant effect was seen on setting times (209 to 263 s). High HEMA content may provide a method of increasing monomer conversion without effect on setting reaction, providing sustained mechanical strength over 60 days.

New observations on the Ni-Co ores of the southern Arburese Variscan district (SW Sardinia, Italy)

NASA Astrophysics Data System (ADS)

Naitza, Stefano; Secchi, Francesco; Oggiano, Giacomo; Cuccuru, Stefano

2015-04-01

Among the European Variscan regions, the Arburese district, located in the Paleozoic basement of SW Sardinia (Italy) is remarkable for its metallogenic complexity, and offers good opportunities to investigate time/space and genetic links between post-collisional Variscan intrusive magmatism and mineral deposits. The district hosts a large variety of mineral deposits and occurrences, which include the Pb-Zn (Cu, Ag) mesothermal veins of the Montevecchio Lode System, one of the largest and richest Variscan hydrothermal ore deposit of Europe, now exhausted. Ore deposits are genetically related to the emplacement of the Late Variscan (304±1 Ma) Arbus Pluton, a granitoid composite intrusion ranging from monzogabbroic to granodioritic and to peraluminous leucogranitic rock-types. After more than a century of geological studies in the area, several metallogenic issues are still unresolved; among them, the occurrence in the southern sectors of little known polymetallic Ni-Co-(Pb-Zn-Cu-Ag-Bi) veins, a kind of mineralization quite unusual for the Sardinian basement. These hydrothermal deposits are hosted by very low-grade metamorphic rocks at short distance from the intrusion, where contact effect generate also hornfels. Spatial, structural and textural characters of the hydrothermal system are coherent and in apparent continuity with those of the Montevecchio Lode System. Ni-Co ores are hosted by a system of parallel, 1-2 m thick high-angle veins that discontinuously follow the southwestern and southern contacts of the Arbus Pluton for about 7 km. They constantly dip SSW, sideways with respect to the pluton contact, and show a prevalence of fracture infilling (banded and brecciated) textures, with alternating quartz and siderite bands, cockades and frequent inclusions of wallrock fragments. Wallrocks are usually silicified, bleached and/or sericitized. Systematic studies of ore textures and parageneses from different veins along the system have been performed by standard ore microscopy and SEM-EDS. Ore minerals associations include Ni-Co (Fe, Sb) arsenides/sulfoarsenides (nickeline, rammelsbergite, skutterudite, safflorite, gersdorffite, breithauptite, lollingite, cobaltite), Pb-Zn-Cu-Ag-Bi sulfides (galena, sphalerite, chalcopyrite, tetrahedrite/freibergite, bismuthinite, proustite/pyrargirite, stephanite), native Bi and native Ag. Ore textures and mineral phases relationships allow to envisage the following paragenetic sequence: 1) deposition of quartz (I) and a Ni monoarsenide (nickeline), and antimonide (breithauptite) followed by 2) Ni-,Ni-Co, Co- and Fe- di-, tri- arsenides and sulfoarsenides (rammelsbergite, skutterudite, safflorite, löllingite, cobaltite), with bismuthinite and native Bi; 3) deposition of abundant siderite, with quartz (II), Pb-Zn-Cu-Ag sulfides and sulfosalts and rare native Ag, followed at last by 4) calcite. This sequence depicts a polyphased evolution with alternating gradual and abrupt changes of the physicochemical parameters of a mesothermal fluid initially characterized by Ni-As-(Sb) contents, subsequently evolved to higher contents of As, Co and Bi, and, finally, enriched in S, allowing Pb, Zn, Cu deposition as sulfides and sulfosalts.Thus, the fine alternating rims of pure nickeline (NiAs) and breithauptite (NiSb) in nickeline individuals, detected by SEM-EDS, may be explained by repeated compositional re-equilibrations due to variable As and Sb contents of the fluids; increases in As, and, moreover, the sudden appearance of siderite and sulfides after brecciations indicate further re-opening of the system, related to hydrothermal fracturing and syn-depositional tectonics.

Behavior of fragmentation front in a porous viscoelastic material

NASA Astrophysics Data System (ADS)

Ichihara, M.; Takayama, K.

2002-12-01

We are developing laboratory experiments to investigate dynamics of magma fragmentation during explosive volcanic eruptions. Fragmentation of such a mixture as magma consisting of viscoelastic melt, bubbles and solid particles, is not known yet, and experiments are necessary to establish a mathematical model. It has been shown that viscoelastic silicone compound (Dow Corning 3179) is a useful analogous material to simulate magma fragmentation. In the previous work, a porous specimen made of the compound was rapidly decompressed and development of brittle fragmentation was observed. However, there were arguments that the experiment was different from actual processes which produce fragments as small as volcanic ash, because in the experiment the specimen was broken into only several pieces. This time, results of the improved experiments are presented. The experimental apparatus is a kind of a vertical shock tube, which mainly consists of a high pressure test section and low pressure chambers. The test section is made of acrylic tube of which inner diameter is 25 mm. The internal phenomenon is recorded by a high-speed video camera. Pressure is measured in the gas above and beneath the specimen by piezoelectric transducers. The specimen is prepared in the following way. First, an acrylic tube filled with the compound is put in a nitrogen tank and kept at 45 bar for more than 8 hours. The compound absorbs the gas and equilibrates with the nitrogen. Next, the tank is decompressed back to the atmospheric pressure slowly. Nitrogen exsolves and bubbles are formed in the compound quite uniformly. Finally, the expanded compound sticking out of both ends of the tube is cut down, and the tube containing the specimen is attached to the shock tube. The specimen is rapidly decompressed by 24, 16, and 8 bars. The high-speed video images demonstrate a sequence of the fragmentation process. We observe propagation of a clear fracture front at 50 m/s for 24 bar of decompression and at smaller speed for smaller decompression. The pressure change associated with development of the fragmentation is analyzed and effects of over pressure in the pores and permeable gas flow on fragmentation behavior are discussed.

Alloy Design Data Generated for B2-Ordered Compounds

NASA Technical Reports Server (NTRS)

Noebe, Ronald D.; Bozzolo, Guillermo; Abel, Phillip B.

2003-01-01

Developing alloys based on ordered compounds is significantly more complicated than developing designs based on disordered materials. In ordered compounds, the major constituent elements reside on particular sublattices. Therefore, the addition of a ternary element to a binary-ordered compound is complicated by the manner in which the ternary addition is made (at the expense of which binary component). When ternary additions are substituted for the wrong constituent, the physical and mechanical properties usually degrade. In some cases the resulting degradation in properties can be quite severe. For example, adding alloying additions to NiAl in the wrong combination (i.e., alloying additions that prefer the Al sublattice but are added at the expense of Ni) will severely embrittle the alloy to the point that it can literally fall apart during processing on cooling from the molten state. Consequently, alloying additions that strongly prefer one sublattice over another should always be added at the expense of that component during alloy development. Elements that have a very weak preference for a sublattice can usually be safely added at the expense of either element and will accommodate any deviation from stoichiometry by filling in for the deficient component. Unfortunately, this type of information is not known beforehand for most ordered systems. Therefore, a computational survey study, using a recently developed quantum approximate method, was undertaken at the NASA Glenn Research Center to determine the preferred site occupancy of ternary alloying additions to 12 different B2-ordered compounds including NiAl, FeAl, CoAl, CoFe, CoHf, CoTi, FeTi, RuAl, RuSi, RuHf, RuTi, and RuZr. Some of these compounds are potential high temperature structural alloys; others are used in thin-film magnetic and other electronic applications. The results are summarized. The italicized elements represent the previous sum total alloying information known and verify the computational method used to establish the table. Details of the computational procedures used to determine the preferred site occupancy can be found in reference 2. As further substantiation of the validity of the technique, and its extension to even more complicated systems, it was applied to two simultaneous alloying additions in an ordered alloy.

The influence of nano silica particles on gamma-irradiation ageing of elastomers based on chlorosulphonated polyethylene and acrylonitrile butadiene rubber

NASA Astrophysics Data System (ADS)

Marković, G.; Marinović-Cincović, M.; Tanasić, Lj.; Jovanović, V.; Samaržija-Jovanović, S.; Vukić, N.; Budinski-Simendić, J.

2011-12-01

The goal of this work was to study gamma irradiation ageing of rubber blends based on acrylonitrile butadiene rubber (NBR) and chlorosulphonated polyethylene rubber (CSM) reinforced by silica nano particles. The NBR/CSM compounds (50: 50, w/w) filled with different content of filler (0-100 phr) were crosslinked by sulfur. The vulcanization characteristics were assessed using the rheometer with an oscillating disk. The vulcanizates were prepared in a hydraulic press. The obtained materials were exposed to the different irradiation doses (100, 200, 300 and 400 kGy). The mechanical properties (hardness, modulus at 100% elongation, tensile strength and elongation at break) and swelling numbers were assessed before and after gamma irradiation ageing.

A versatile system for biological and soil chemical tests on a planetary landing craft. I - Scientific objectives

NASA Technical Reports Server (NTRS)

Radmer, R. J.; Kok, B.; Martin, J. P.

1976-01-01

We describe an approach for the remote detection and characterization of life in planetary soil samples. A mass spectrometer is used as the central sensor to monitor changes in the gas phase in eleven test cells filled with soil. Many biological assays, ranging from general 'in situ' assays to specific metabolic processes (such as photosynthesis, respiration, denitrification, etc.) can be performed by appropriate additions to the test cell via attached preloaded injector capsules. The system is also compatible with a number of chemical assays such as the analysis of atmospheric composition (both chemical and isotopic), the status of soil water, and the determination of compounds of carbon, nitrogen and sulfur in the soil.

Pt nanoparticles residing in the pores of porous LaNiO₃ nanocubes as high-efficiency electrocatalyst for direct methanol fuel cells.

PubMed

Yu, Nan; Kuai, Long; Wang, Qing; Geng, Baoyou

2012-09-07

Pt-filled porous LaNiO₃ cubes are prepared through a facile route. The characterizations reveal that large numbers of pores (9-10 nm) are distributed homogeneously in porous LaNiO₃ cubes. The Pt nanoparticles residing in the pores of porous LaNiO₃ cubes are about 5 nm in size. The investigation on the electrocatalytic activity reveals that electrocatalytic activity of the obtained Pt loaded porous LaNiO₃ nanocubes exhibit a significantly improved electrochemical active surface area (EASA) and a remarkably enhanced electrocatalytic performance toward methanol oxidation. The results are significant for improving the efficiency of Pt-based catalysts for DMFCs as well as the applications of perovskite compounds.

Self-assembled monolayers of shape-persistent macrocycles on graphite: interior design and conformational polymorphism.

PubMed

Vollmeyer, Joscha; Eberhagen, Friederike; Höger, Sigurd; Jester, Stefan-S

2014-01-01

Three shape-persistent naphthylene-phenylene-acetylene macrocycles of identical backbone structures and extraannular substitution patterns but different (empty, apolar, polar) nanopore fillings are self-assembled at the solid/liquid interface of highly oriented pyrolytic graphite and 1,2,4-trichlorobenzene. Submolecularly resolved images of the resulting two-dimensional (2D) crystalline monolayer patterns are obtained by in situ scanning tunneling microscopy. A concentration-dependent conformational polymorphism is found, and open and more dense packing motifs are observed. For all three compounds alike lattice parameters are found, therefore the intermolecular macrocycle distances are mainly determined by their size and symmetry. This is an excellent example that the graphite acts as a template for the macrocycle organization independent from their specific interior.

Applicability of vacuum impregnation to modify physico-chemical, sensory and nutritive characteristics of plant origin products--a review.

PubMed

Radziejewska-Kubzdela, Elżbieta; Biegańska-Marecik, Róża; Kidoń, Marcin

2014-09-19

Vacuum impregnation is a non-destructive method of introducing a solution with a specific composition to the porous matrices of fruit and vegetables. Mass transfer in this process is a result of mechanically induced differences in pressure. Vacuum impregnation makes it possible to fill large volumes of intercellular spaces in tissues of fruit and vegetables, thus modifying physico-chemical properties and sensory attributes of products. This method may be used, e.g., to reduce pH and water activity of the product, change its thermal properties, improve texture, color, taste and aroma. Additionally, bioactive compounds may be introduced together with impregnating solutions, thus improving health-promoting properties of the product or facilitating production of functional food.

Is BaCr 2 As 2 symmetrical to BaFe 2 As 2 with respect to half 3 d shell filling?

DOE PAGES

Richard, P.; van Roekeghem, A.; Lv, B. Q.; ...

2017-05-25

We have performed an angle-resolved photoemission spectroscopy study of BaCr 2As 2, which has the same crystal structure as BaFe2As2, a parent compound BaFe 2As 2 of Fe-based superconductors. We determine the Fermi surface of this material and its band dispersion down to 5 eV below the Fermi level. Very moderate band renormalization (1.35) is observed for only two bands. We attribute this small renormalization to enhanced direct exchange as compared to Fe in BaFe 2As 2, and to a larger contribution of the eg orbitals in the composition of the bands forming the Fermi surface.

Leaching and degradation of 21 pesticides in a full-scale model biobed.

PubMed

Spliid, Niels Henrik; Helweg, Arne; Heinrichson, Kirsten

2006-12-01

Filling and cleaning of pesticide sprayers presents a potential risk of pollution of soil and water. Three different solutions for handling sprayers have been suggested: Filling and cleaning in the field, filling and cleaning on hard surfaces with collection of the waste water, and filling and cleaning on a biobed, which is an excavation lined with clay and filled with a mixture of chopped straw, sphagnum and soil with turf on top, and with increased sorption capacity and microbial activity for degradation of the pesticides. In the present study the degradation and leaching of 21 pesticides (5 g of each) was followed in an established full-scale model biobed. Percolate was collected and analysed for pesticide residues, and the biobed material was sampled at three different depths and analysed by liquid chromatography double mass spectrometry (LC-MSMS). During the total study period of 563 days, no traces of 10 out of 21 applied pesticides were detected in the percolate (detection limits between 0.02 and 0.9 microg l(-1)) and three pesticides were only detected once and at concentrations below 2 microg l(-1). During the first 198 days before second application, 14% of the applied herbicide bentazone was detected in the leachate with maximum and mean concentrations of 445 and 172 microg l(-1), respectively. About 2% of the initial mecoprop and fluazifop dose was detected in the percolate, with mean concentrations of 23 microg l(-1), while MCPA and dimethoate had mean concentrations of 3.5 and 4.7 microg l(-1), respectively. Leachate concentrations for the remaining pesticides were generally below the detection limit (0.02-0.9 microg l(-1), below 1% of applied). Sorption studies of five pesticides showed that compounds with a low K(d) value appeared in the leachate. After 169 days, all pesticides in the biobed profile were degraded to a level below 50% of the calculated initial dose. Pesticides with K(oc) values above 100 were primarily found in the uppermost 10 cm and degraded slowest due to the low bioavailability. The 11 most degradable pesticides were all degraded such that less than 3% remained in the biobed after 169 days. Following second pesticide application of the biobed, leachate was sampled 215 and 365 days after the treatment. This showed the same pesticides to be leached out and at concentrations comparable to those of the first treatment. The same pesticides as after the first treatment were retained in the biobed.

Contamination of ground water, surface water, and soil, and evaluation of selected ground-water pumping alternatives in the Canal Creek area of Aberdeen Proving Ground, Maryland

USGS Publications Warehouse

Lorah, Michelle M.; Clark, Jeffrey S.

1996-01-01

Chemical manufacturing, munitions filling, and other military-support activities have resulted in the contamination of ground water, surface water, and soil in the Canal Creek area of Aberdeen Proving Ground, Maryland. Chlorinated volatile organic compounds, including 1,1,2,2-tetrachloroethane and trichloroethylene, are widespread ground-water contaminants in two aquifers that are composed of unconsolidated sand and gravel. Distribution and fate of chlorinated organic compounds in the ground water has been affected by the movement and dissolution of solvents in their dense immiscible phase and by microbial degradation under anaerobic conditions. Detection of volatile organic contaminants in adjacent surface water indicates that shallow contaminated ground water discharges to surface water. Semivolatile organic compounds, especially polycyclic aromatic hydrocarbons, are the most prevalent organic contaminants in soils. Various trace elements, such as arsenic, cadmium, lead, and zinc, were found in elevated concentrations in ground water, surface water, and soil. Simulations with a ground-water-flow model and particle tracker postprocessor show that, without remedial pumpage, the contaminants will eventually migrate to Canal Creek and Gunpowder River. Simulations indicate that remedial pumpage of 2.0 million gallons per day from existing wells is needed to capture all particles originating in the contaminant plumes. Simulated pumpage from offsite wells screened in a lower confined aquifer does not affect the flow of contaminated ground water in the Canal Creek area.

[Construction and characterization of a selective membrane electrode for tenoxicam determination].

PubMed

Murăraşu, Andreea Elena; Mândrescu, Mariana; Spac, A F; Dorneanu, V

2010-01-01

This paper describes the construction and characterization of a selective membrane electrode which can be used for determination of tenoxicam. The electroactive compound is a precipitate obtained in 2 N hydrocloric acid solution containing tenoxicam in which a solution of iodine is added. The membrane is made by mixing the electroactive compound with polyethylene using tetrahydrofurane as solvent. The solution is evaporated in order to obtain a thick membrane, which is attached at one end of a PVC tube and is fixed with the same polymeric solution. In this tube an internal Ag/AgCl reference electrode is inserted. The assembly is filled with an internal solution containing tenoxicam. The electrode was characterized (electrode slope, selectivity, optimal pH range, response time, life time). The developed method was validated. The method showed a good liniarity in the range of 10(-6)-10(-1) M (the correlation coefficient r = 0.9999). The detection limit (LD) was 7.347 x 10(-7) M and the quantification limit (LQ) was 1.017 x 10(-6) M. There were established the precision (RSD = 1.79%) and the accuracy (mean recovery is 100.17%) The experimental results demonstrated a good sensibility.

Aqueous pathways dominate permeation of solutes across Pisum sativum seed coats and mediate solute transport via diffusion and bulk flow of water.

PubMed

Niemann, Sylvia; Burghardt, Markus; Popp, Christian; Riederer, Markus

2013-05-01

The permeability of seed coats to solutes either of biological or anthropogenic origin plays a major role in germination, seedling growth and seed treatment by pesticides. An experimental set-up was designed for investigating the mechanisms of seed coat permeation, which allows steady-state experiments with isolated seed coats of Pisum sativum. Permeances were measured for a set of organic model compounds with different physicochemical properties and sizes. The results show that narrow aqueous pathways dominate the diffusion of solutes across pea seed coats, as indicated by a correlation of permeances with the molecular sizes of the compounds instead of their lipophilicity. Further indicators for an aqueous pathway are small size selectivity and a small effect of temperature on permeation. The application of an osmotic water potential gradient across isolated seed coats leads to an increase in solute transfer, indicating that the aqueous pathways form a water-filled continuum across the seed coat allowing the bulk flow of water. Thus, the uptake of organic solutes across pea testae has two components: (1) by diffusion and (2) by bulk water inflow, which, however, is relevant only during imbibition. © 2012 Blackwell Publishing Ltd.

Structural modeling of djenkolic acid with sulfur replaced by selenium and tellurium.

PubMed

Melnikov, Petr; Nascimento, Valter A; Silva, Anderson F; Consolo, Lourdes Z Z

2014-04-17

The comparative structural modeling of djenkolic acid and its derivatives containing selenium and tellurium in chalcogen sites (Ch=Se, Te) has provided detailed information about the bond lengths and bond angles, filling the gap in what we know about the structural characteristics of these aminoacids. The investigation using the molecular mechanics technique with good approximation confirmed the available information on X-ray refinements for the related compounds methionine and selenomethionine, as well as for an estimate made earlier for telluromethionine. It was shown that the Ch-C(3) and Ch-C(4) bond lengths grow in parallel with the increasing anionic radii. Although the distances C-C, C-O, and C-N are very similar, the geometry of conformers is quite different owing to the possibility of rotation about four carbon atoms, hence the remarkable variability observed in dihedral angles. It was shown that the compounds contain a rigid block with two Ch atoms connected through a methylene group. The standard program Gaussian 03 with graphical interface Gaussview 4.1.2 has proved to be satisfactory tool for the structural description of less-common bioactive compositions when direct X-ray results are absent.

Development of urine standard reference materials for metabolites of organic chemicals including polycyclic aromatic hydrocarbons, phthalates, phenols, parabens, and volatile organic compounds.

PubMed

Schantz, Michele M; Benner, Bruce A; Heckert, N Alan; Sander, Lane C; Sharpless, Katherine E; Vander Pol, Stacy S; Vasquez, Y; Villegas, M; Wise, Stephen A; Alwis, K Udeni; Blount, Benjamin C; Calafat, Antonia M; Li, Zheng; Silva, Manori J; Ye, Xiaoyun; Gaudreau, Éric; Patterson, Donald G; Sjödin, Andreas

2015-04-01

Two new Standard Reference Materials (SRMs), SRM 3672 Organic Contaminants in Smokers' Urine (Frozen) and SRM 3673 Organic Contaminants in Non-Smokers' Urine (Frozen), have been developed in support of studies for assessment of human exposure to select organic environmental contaminants. Collaborations among three organizations resulted in certified values for 11 hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) and reference values for 11 phthalate metabolites, 8 environmental phenols and parabens, and 24 volatile organic compound (VOC) metabolites. Reference values are also available for creatinine and the free forms of caffeine, theobromine, ibuprofen, nicotine, cotinine, and 3-hydroxycotinine. These are the first urine Certified Reference Materials characterized for metabolites of organic environmental contaminants. Noteworthy, the mass fractions of the environmental organic contaminants in the two SRMs are within the ranges reported in population survey studies such as the National Health and Nutrition Examination Survey (NHANES) and the Canadian Health Measures Survey (CHMS). These SRMs will be useful as quality control samples for ensuring compatibility of results among population survey studies and will fill a void to assess the accuracy of analytical methods used in studies monitoring human exposure to these organic environmental contaminants.

Development of urine standard reference materials for metabolites of organic chemicals including polycyclic aromatic hydrocarbons, phthalates, phenols, parabens, and volatile organic compounds

PubMed Central

Schantz, Michele M.; Benner, Bruce A.; Heckert, N. Alan; Sander, Lane C.; Sharpless, Katherine E.; Vander Pol, Stacy S.; Vasquez, Y.; Villegas, M.; Wise, Stephen A.; Alwis, K. Udeni; Blount, Benjamin C.; Calafat, Antonia M.; Li, Zheng; Silva, Manori J.; Ye, Xiaoyun; Gaudreau, Éric; Patterson, Donald G.; Sjödin, Andreas

2016-01-01

Two new Standard Reference Materials (SRMs), SRM 3672 Organic Contaminants in Smokers’ Urine (Frozen) and SRM 3673 Organic Contaminants in Non-Smokers’ Urine (Frozen), have been developed in support of studies for assessment of human exposure to select organic environmental contaminants. Collaborations among three organizations resulted in certified values for 11 hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) and reference values for 11 phthalate metabolites, 8 environmental phenols and parabens, and 24 volatile organic compound (VOC) metabolites. Reference values are also available for creatinine and the free forms of caffeine, theobromine, ibuprofen, nicotine, cotinine, and 3-hydroxycotinine. These are the first urine Certified Reference Materials characterized for metabolites of organic environmental contaminants. Noteworthy, the mass fractions of the environmental organic contaminants in the two SRMs are within the ranges reported in population survey studies such as the National Health and Nutrition Examination Survey (NHANES) and the Canadian Health Measures Survey (CHMS). These SRMs will be useful as quality control samples for ensuring compatibility of results among population survey studies and will fill a void to assess the accuracy of analytical methods used in studies monitoring human exposure to these organic environmental contaminants. PMID:25651899

Characterization of Mg/Al butt joints welded by gas tungsten arc filling with Zn–29.5Al–0.5Ti filler metal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Fei; Wang, Hongyang; Liu, Liming, E-mail: liulm@dlut.edu.cn

2014-04-01

The multivariate alloying design of a welding joint is used in the Mg to Al welding process. A Zn–29.5Al–0.5Ti alloy is added as filler metal in gas tungsten arc welding of Mg and Al alloy joint based on the analysis of Al and Mg alloy characteristics. The tensile strength, microstructure, and phase constitution of the weld seam are analyzed. The formation of brittle and hard Mg–Al intermetallic compounds is avoided because of the effects of Zn, Al, and Ti. The average tensile strength of the joint is 148 MPa. Al{sub 3}Ti is first precipitated and functions as the nucleus ofmore » heterogeneous nucleation during solidification. Moreover, the precipitated Al–MgZn{sub 2} hypoeutectic phase exhibited a feather-like structure, which enhances the property of the Mg–Al dissimilar joint. - Highlights: • Mg alloy AZ31B and Al alloy 6061 are butt welded by fusion welding. • The effect of Ti in filler metal is investigated. • The formation of Mg–Al intermetallic compounds is avoided.« less

Involvement of tyrosine residues, N-terminal amino acids, and beta-alanine in insect cuticular sclerotization.

PubMed

Andersen, Svend Olav

2007-09-01

During sclerotization of insect cuticle the acyldopamines, N-acetyldopamine (NADA) and N-beta-alanyldopamine (NBAD), are oxidatively incorporated into the cuticular matrix, thereby hardening and stabilizing the material by forming crosslinks between the proteins in the cuticular matrix and by forming polymers filling the intermolecular spaces in the cuticle. Sclerotized cuticle from the locust, Schistocerca gregaria, and the beetle, Tenebrio molitor, was hydrolyzed in dilute hydrochloric acid, and from the hydrolysates some components presumably degradation products of cuticular crosslinks were isolated. In two of the components, the sidechain of 3,4-dihydroxyacetophenone was linked to the amino groups of glycine and beta-alanine, respectively, and in the third component to the phenolic group of tyrosine. These three compounds, glycino-dihydroxyacetophenone, beta-alanino-dihydroxyacetophenone, and O-tyrosino-dihydroxyacetophenone, as well as the previously reported compound, lysino-dihydroxyacetophenone [Andersen, S.O., Roepstorff, P., 2007. Aspects of cuticular sclerotization in the locust, Schistocerca gregaria, and the beetle, Tenebrio molitor. Insect Biochem. Mol. Biol. 37, 223-234], are suggested to be degradation products of cuticular crosslinks, in which amino acid residues formed linkages to both the alpha- and beta-positions of the sidechain of acyldopamines.

Superconducting dome in doped quasi-two-dimensional organic Mott insulators: A paradigm for strongly correlated superconductivity

NASA Astrophysics Data System (ADS)

Hébert, Charles-David; Sémon, Patrick; Tremblay, A.-M. S.

2015-11-01

Layered organic superconductors of the BEDT family are model systems for understanding the interplay of the Mott transition with superconductivity, magnetic order, and frustration, ingredients that are essential to understand superconductivity also in the cuprate high-temperature superconductors. Recent experimental studies on a hole-doped version of the organic compounds reveals an enhancement of superconductivity and a rapid crossover between two different conducting phases above the superconducting dome. One of these phases is a Fermi liquid, the other not. Using plaquette cellular dynamical mean field theory with state-of-the-art continuous-time quantum Monte Carlo calculations, we study this problem with the two-dimensional Hubbard model on the anisotropic triangular lattice. Phase diagrams as a function of temperature T and interaction strength U /t are obtained for anisotropy parameters t'=0.4 t ,t'=0.8 t and for various fillings. As in the case of the cuprates, we find, at finite doping, a first-order transition between two normal-state phases. One of theses phases has a pseudogap while the other does not. At temperatures above the critical point of the first-order transition, there is a Widom line where crossovers occur. The maximum (optimal) superconducting critical temperature Tcm at finite doping is enhanced by about 25% compared with its maximum at half filling and the range of U /t where superconductivity appears is greatly extended. These results are in broad agreement with experiment. Also, increasing frustration (larger t'/t ) significantly reduces magnetic ordering, as expected. This suggests that for compounds with intermediate to high frustration, very light doping should reveal the influence of the first-order transition and associated crossovers. These crossovers could possibly be even visible in the superconducting phase through subtle signatures. We also predict that destroying the superconducting phase by a magnetic field should reveal the first-order transition between metal and pseudogap. Finally, we predict that electron doping should also lead to an increased range of U /t for superconductivity but with a reduced maximum Tc. This work also clearly shows that the superconducting dome in organic superconductors is tied to the Mott transition and its continuation as a transition separating pseudogap phase from correlated metal in doped compounds, as in the cuprates. Contrary to heavy fermions for example, the maximum Tc is definitely not attached to an antiferromagnetic quantum critical point. That can also be verified experimentally.

Lipid biomarker and compound-specific isotope analysis of cave sediments: a new approach to investigating past vegetation change

NASA Astrophysics Data System (ADS)

Blyth, A.; Griffiths, T.; Robson, S.

2009-12-01

Caves are vital archives for records of terrestrial palaeoenvironmental change, as they form sheltered sediment traps capable of preserving long environmental sequences. Due to their unique role in the landscape, they are also intimately connected to the archaeology and palaeoecology of the parent region. Chemical proxy records preserved in speleothems (chemically precipitated cave deposits) have long been used as a tool in palaeoclimatic research, but clastic sediments deposited by air, water, and breakdown of the surrounding rock also have much to contribute. However, although well researched in a sedimentary context, the geochemical records contained in these deposits, especially organic parameters, have been less well-studied. Here we present the first in-depth study of the organic geochemistry of cave sediment sequences, using samples from two south-east Asian caves, and focusing on plant-derived lipid biomarkers and their associated compound-specific carbon isotope records. The work aimed to establish: whether routine extraction and analysis of compounds was feasible in this context at acceptable sample sizes; whether there was a significant vegetation-derived contribution to the record; whether the depositional mode of the sediment (colluvium, midden, channel fill etc) affects the organic composition; and whether the records show coherent and interpretable variation through time. Two sites were studied: Niah Cave in Borneo, where the sediments recovered are a mixture of colluvium and channel fill and date back to >40 ka; and Hang Boi in Vietnam, where the principal deposit is a Holocene occupation midden dominated by land-snail shells. To recover the lipid fraction 7 g aliquots of freeze-dried sediment were extracted by sonication in 95:5 dichloromethane:methanol. Excess solvent was then removed via rotary evaporation and the extracts derivatised with BF3-Methanol and BSTFA prior to analysis by GC-MS. The lipid extracts contain a range of compounds including sterols, triterpenoids, and homologous series of n-alkanes, n-fatty acids, n-alkanols, n-alkan-2-ones, and ω-hydroxy acids. There is a clear and strong plant derived signal, with a high carbon preference index and odd-over-even predominance in the n-alkanes, and a large high molecular weight component with even-over-odd chain length predominance in the n-fatty acids and n-alkanols. The sediments from Niah Cave have a generally lower relative plant-derived contribution than those from Hang Boi, which we suggest results from the large amount of swift guano present in the former cave. When considered as time-series, considerable variation is seen in both sites, with the Niah material in particular showing interpretable co-variation betweeen proxies, which indicates that changes in organic matter source are being recorded. The results from this work show that abundant and measurable lipids are recoverable from cave sediments, and a strong plant-derived signal is seen. This indicates that the technique has considerable potential in terrestrial palaeoenvironmental research.

Innovation in academic chemical screening: filling the gaps in chemical biology.

PubMed

Hasson, Samuel A; Inglese, James

2013-06-01

Academic screening centers across the world have endeavored to discover small molecules that can modulate biological systems. To increase the reach of functional-genomic and chemical screening programs, universities, research institutes, and governments have followed their industrial counterparts in adopting high-throughput paradigms. As academic screening efforts have steadily grown in scope and complexity, so have the ideas of what is possible with the union of technology and biology. This review addresses the recent conceptual and technological innovation that has been propelling academic screening into its own unique niche. In particular, high-content and whole-organism screening are changing how academics search for novel bioactive compounds. Importantly, we recognize examples of successful chemical probe development that have punctuated the changing technology landscape. Published by Elsevier Ltd.

A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.

PubMed

Pyykkö, Pekka

2011-01-07

Extended Average Level (EAL) Dirac-Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119-172 is 8s < 5g≤ 8p(1/2) < 6f < 7d < 9s < 9p(1/2) < 8p(3/2). The present Periodic Table develops further that of Fricke, Greiner and Waber [Theor. Chim. Acta 1971, 21, 235] by formally assigning the elements 121-164 to (nlj) slots on the basis of the electron configurations of their ions. Simple estimates are made for likely maximum oxidation states, i, of these elements M in their MX(i) compounds, such as i = 6 for UF(6). Particularly high i are predicted for the 6f elements.

Multichip imager with improved optical performance near the butt region

NASA Technical Reports Server (NTRS)

Kinnard, Kenneth P. (Inventor); Strong, Jr., Richard T. (Inventor); Goldfarb, Samuel (Inventor); Tower, John R. (Inventor)

1991-01-01

A compound imager consists of two or more individual chips, each with at least one line array of sensors thereupon. Each chip has a glass support plate attached to the side from which light reaches the line arrays. The chips are butted together end-to-end to make large line arrays of sensors. Because of imperfections in cutting, the butted surfaces define a gap. Light entering in the region of the gap is either lost or falls on an individual imager other than the one for which it is intended. This results in vignetting and/or crosstalk near the butted region. The gap is filled with an epoxy resin or other similar material which, when hardened, has an index of referaction near that of the glass support plate.

Magneto-ionic phase control in a quasi-layered donor/acceptor metal-organic framework by means of a Li-ion battery system

NASA Astrophysics Data System (ADS)

Taniguchi, Kouji; Narushima, Keisuke; Yamagishi, Kayo; Shito, Nanami; Kosaka, Wataru; Miyasaka, Hitoshi

2017-06-01

Electrical magnetism control is realized in a Li-ion battery system through a redox reaction involving ion migrations; “magneto-ionic control”. A quasi-layered metal-organic framework compound with a cross-linked π-conjugated/unconjugated one-dimensional chain motifs composed of electron-donor/acceptor units is developed as the cathode material. A change in magnetic phase from paramagnetic to ferrimagnetic is demonstrated by means of electron-filling control for the acceptor units via insertion of Li+-ions into pores in the material. The transition temperature is as high as that expected for highly π-conjugated layered systems, indicating an extension of π-conjugated exchange paths by rearranging coordination bonds in the first discharge process.

Emergence of a High-Temperature Superconductivity in Hydrogen Cycled pd Compounds as AN Evidence for Superstoihiometric H/d Sites

NASA Astrophysics Data System (ADS)

Lipson, Andrei; Castano, Carlos; Miley, George; Lipson, Andrei; Lyakhov, Boris; Mitin, Alexander

2006-02-01

Transport and magnetic properties of hydrogen cycled PdHx and Pd/PdO:Hx (x ~ (4/6) × 10-4) nano-composite consisting of a Pd matrix with hydrogen trapped inside dislocation cores have been studied. The results suggest emergence of a high-temperature superconductivity state of a condensed hydrogen phase confined inside deep dislocation cores in the Pd matrix. The possible role of hydrogen/deuterium filled dislocation nano-tubes is discussed. These dislocation cores could be considered as active centers of LENR triggering due to (i) short D-D separation distance (~Bohr radius); (ii) high-local D-loading in the Pd and the corresponding effective lattice compression; (iii) a large optic phonon energy resulting in a most effective lattice-nuclei energy transfer.

Effect of Organic and Inorganic Passivation in Quantum-Dot-Sensitized Solar Cells.

PubMed

de la Fuente, Mauricio Solis; Sánchez, Rafael S; González-Pedro, Victoria; Boix, Pablo P; Mhaisalkar, S G; Rincón, Marina E; Bisquert, Juan; Mora-Seró, Iván

2013-05-02

The effect of semiconductor passivation on quantum-dot-sensitized solar cells (QDSCs) has been systematically characterized for CdS and CdS/ZnS. We have found that passivation strongly depends on the passivation agent, obtaining an enhancement of the solar cell efficiency for compounds containing amine and thiol groups and, in contrast, a decrease in performance for passivating agents with acid groups. Passivation can induce a change in the position of TiO2 conduction band and also in the recombination rate and nature, reflected in a change in the β parameter. Especially interesting is the finding that β, and consequently the fill factor can be increased with the passivation treatment. Applying this strategy, record cells of 4.65% efficiency for PbS-based QDSCs have been produced.

An Introduction to Zeolite Synthesis Using Imidazolium-Based Cations as Organic Structure-Directing Agents.

PubMed

Vinaches, Paloma; Bernardo-Gusmão, Katia; Pergher, Sibele B C

2017-08-06

Zeolite synthesis is a wide area of study with increasing popularity. Several general reviews have already been published, but they did not summarize the study of imidazolium species in zeolite synthesis. Imidazolium derivatives are promising compounds in the search for new zeolites and can be used to help understand the structure-directing role. Nearly 50 different imidazolium cations have already been used, resulting in a variety of zeolitic types, but there are still many derivatives to be studied. In this context, the purpose of this short review is to help researchers starting in this area by summarizing the most important concepts related to imidazolium-based zeolite studies and by presenting a table of recent imidazolium derivatives that have been recently studied to facilitate filling in the knowledge gaps.

Design of optimal and ideal 2-D concentrators with the collector immersed in a dielectric tube

NASA Astrophysics Data System (ADS)

Minano, J. C.; Ruiz, J. M.; Luque, A.

1983-12-01

A method is presented for designing ideal and optimal 2-D concentrators when the collector is placed inside a dielectric tube, for the particular case of a bifacial solar collector. The prototype 2-D (cylindrical geometry) concentrator is the compound parabolic concentrator or CPC, and from the beginning of development, it was found by Winston (1978) that filling up the concentrator with a transparent dielectric medium results in a big improvement of the optical properties. The method reported here is based on the extreme ray principle of design and avoids the use of differential equations by means of a proper appliction of Fermat's principle. One advantage of these concentrators is that they allow the size to be small compared with classical CPCs.

Applicability of Vacuum Impregnation to Modify Physico-Chemical, Sensory and Nutritive Characteristics of Plant Origin Products—A Review

PubMed Central

Radziejewska-Kubzdela, Elżbieta; Biegańska-Marecik, Róża; Kidoń, Marcin

2014-01-01

Vacuum impregnation is a non-destructive method of introducing a solution with a specific composition to the porous matrices of fruit and vegetables. Mass transfer in this process is a result of mechanically induced differences in pressure. Vacuum impregnation makes it possible to fill large volumes of intercellular spaces in tissues of fruit and vegetables, thus modifying physico-chemical properties and sensory attributes of products. This method may be used, e.g., to reduce pH and water activity of the product, change its thermal properties, improve texture, color, taste and aroma. Additionally, bioactive compounds may be introduced together with impregnating solutions, thus improving health-promoting properties of the product or facilitating production of functional food. PMID:25244012

Protecting Coastal Areas from Flooding by Injecting Solids into the Subsurface

NASA Astrophysics Data System (ADS)

Germanovich, L. N.; Murdoch, L.

2008-12-01

Subsidence and sea level rise conspire to increase the risk of flooding in coastal cities throughout the world, and these processes were key contributors to the devastation of New Orleans by hurricane Katrina. Constructing levees and placing fill to raise ground elevations are currently the main options for reducing flooding risks in coastal areas, and both of these options have drawbacks. We suggest that hydromechanical injection of solid compounds suspended in liquid can be used to lift the ground surface and thereby expand the options for protecting such coastal cities as New Orleans, Venice, and Shanghai from flooding. These techniques are broadly related to hydraulic fracturing and compensation grouting, where solid compounds are injected as slurries and cause upward displacements at the ground surface. The equipment and logistics required for hydromechanical solid injection and ground lifting are readily available from current geotechnical and petroleum operations. Hydraulic fractures are routinely created in the upper tens of meters of sediments, where they are filled with a wide range of different proppants for environmental applications. At shallow depths, many of these fractures are sub-parallel to the ground surface and lift their overburden by a few mm to cm, although lifting is not the objective of these fractures. Much larger, vertical displacements, of the order of several meters, could be created in low-cohesion sediments over areas as large as square kilometers. This would be achieved as a result of multiple injections. Injecting solid particulates provides the benefits of a permanent displacement supported by the solids. We have demonstrated that hydraulic fractures will lift the ground surface at shallow depths in Texas near the Sabine River, where the geological setting is generally similar to that of New Orleans (and where, incidentally, hurricane Rita landed in 2005). In these regions, the soft surficial sediments are underlain by relatively stiff Pleistocene deposits, which create in-situ stress conditions favorable for sub-horizontal orientation of hydraulic fractures. Based on the poroelastic effect, these conditions can further be improved by subsurface manipulations of pore fluid. Also, there are many geological examples of natural, sub- horizontal hydraulic fractures. These include multiple igneous sills (e.g., Henry Mountains, Utah) and sand- filled sills intruded into sedimentary formations (e.g., Shetland-Faroe Islands). Techniques that are currently used, or planned, for protecting coastal cities from flood are typically based on the concept of a barrier to the seawater (e.g., levees or water gates). However, the failure of any barrier to flood waters can be catastrophic when the city it protects is below sea level. Hydromechanical injection of solid compounds could permanently lift elevations above a Category 5 hurricane surge, so the risk of a catastrophic failure and subsequent flooding becomes insignificant. We envision that the hydromechanical method can be used in combination with other strategies. For example, in some areas it may be efficient to let most of a city retreat and only lift localized regions of particularly high value, such as airports, port facilities, refineries, historical areas, military bases, etc. In other cases, the protecting equipment itself may begin subsiding (e.g., massive, metal water gates on a soft-sediment foundation). Then, hydromechanical injections could be used to lift the region supporting this equipment.

Compatibility of segmented thermoelectric generators

NASA Technical Reports Server (NTRS)

Snyder, J.; Ursell, T.

2002-01-01

It is well known that power generation efficiency improves when materials with appropriate properties are combined either in a cascaded or segmented fashion across a temperature gradient. Past methods for determining materials used in segmentation weremainly concerned with materials that have the highest figure of merit in the temperature range. However, the example of SiGe segmented with Bi2Te3 and/or various skutterudites shows a marked decline in device efficiency even though SiGe has the highest figure of merit in the temperature range. The origin of the incompatibility of SiGe with other thermoelectric materials leads to a general definition of compatibility and intrinsic efficiency. The compatibility factor derived as = (Jl+zr - 1) a is a function of only intrinsic material properties and temperature, which is represented by a ratio of current to conduction heat. For maximum efficiency the compatibility factor should not change with temperature both within a single material, and in the segmented leg as a whole. This leads to a measure of compatibility not only between segments, but also within a segment. General temperature trends show that materials are more self compatible at higher temperatures, and segmentation is more difficult across a larger -T. The compatibility factor can be used as a quantitative guide for deciding whether a material is better suited for segmentation orcascading. Analysis of compatibility factors and intrinsic efficiency for optimal segmentation are discussed, with intent to predict optimal material properties, temperature interfaces, and/or currentheat ratios.

Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19P4] Cl4 and Na4[Al4Si19

NASA Astrophysics Data System (ADS)

Härkönen, Ville J.; Karttunen, Antti J.

2016-08-01

The lattice thermal conductivity of silicon clathrate framework Si23 and two Zintl clathrates, [Si19P4] Cl4 and Na4[Al4Si19] , is investigated by using an iterative solution of the linearized Boltzmann transport equation in conjunction with ab initio lattice dynamical techniques. At 300 K, the lattice thermal conductivities for Si23, [Si19P4] Cl4 , and Na4[Al4Si19] were found to be 43 W/(m K), 25 W/(m K), and 2 W/(m K), respectively. In the case of Na4[Al4Si19] , the order-of-magnitude reduction in the lattice thermal conductivity was found to be mostly due to relaxation times and group velocities differing from Si23 and [Si19P4] Cl4 . The difference in the relaxation times and group velocities arises primarily due to the phonon spectrum at low frequencies, resulting eventually from the differences in the second-order interatomic force constants (IFCs). The obtained third-order IFCs were rather similar for all materials considered here. The present findings are similar to those obtained earlier for some skutterudites. The predicted lattice thermal conductivity of Na4[Al4Si19] is in line with the experimentally measured thermal conductivity of recently synthesized type-I Zintl clathrate Na8[Al8Si38] (polycrystalline samples).

Occurrence and quality of surface water and ground water within the Yavapai-Prescott Indian Reservation, central Arizona, 1994-98

USGS Publications Warehouse

Littin, Gregory R.; Truini, Margot; Pierce, Herbert A.; Baum, Brad M.

2000-01-01

The Yavapai-Prescott Indian Reservation encompasses about 1,395 acres in central Arizona adjacent to the city of Prescott. From October 1994 to September 1997, the annual average rainfall was 14.9 inches and the total annual streamflow leaving the reservation along Granite Creek was about 430 acre-feet more than the amount of streamflow entering the reservation. The channel-fill and valley-fill sediments within the flood plain of Granite Creek make up the principal aquifer. The only ground-water development is from spring discharge that is being contained for livestock and wildlife use. About 29 acre-feet of ground water leaves the reservation each year after discharging into Granite Creek. Water levels in wells throughout the reservation reflect seasonal variations in rainfall and snowmelt. Surface water and ground water on the reservation are calcium bicarbonate types. Specific-conductance field measurements ranged from 187 to 724 microsiemens per centimeter for surface water and 381 to 990 microsiemens per centimeter for ground water. Fecal streptococcal bacteria and fecal coliform bacteria in the surface water make the water unsuitable for domestic use. Some volatile and semivolatile organic compounds were detected in samples of surface water, ground water, and streambed sediment. The potential for contamination exists from point and nonpoint sources on and off the reservation.