Nanowire Membrane-based Nanothermite: towards Processable and Tunable Interfacial Diffusion for Solid State Reactions

NASA Astrophysics Data System (ADS)

Yang, Yong; Wang, Peng-Peng; Zhang, Zhi-Cheng; Liu, Hui-Ling; Zhang, Jingchao; Zhuang, Jing; Wang, Xun

2013-04-01

Interfacial diffusion is of great importance in determining the performance of solid-state reactions. For nanometer sized particles, some solid-state reactions can be triggered accidently by mechanical stress owing to their large surface-to-volume ratio compared with the bulk ones. Therefore, a great challenge is the control of interfacial diffusion for solid state reactions, especially for energetic materials. Here we demonstrate, through the example of nanowire-based thermite membrane, that the thermite solid-state reaction can be easily tuned via the introduction of low-surface-energy coating layer. Moreover, this silicon-coated thermite membrane exhibit controlled wetting behavior ranging from superhydrophilic to superhydrophobic and, simultaneously, to significantly reduce the friction sensitivity of thermite membrane. This effect enables to increase interfacial resistance by increasing the amount of coating material. Indeed, our results described here make it possible to tune the solid-state reactions through the manipulation of interfacial diffusion between the reactants.

46 CFR 97.12-5 - Bulk solid cargoes that may liquefy.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 4 2011-10-01 2011-10-01 false Bulk solid cargoes that may liquefy. 97.12-5 Section 97... VESSELS OPERATIONS Bulk Solid Cargoes § 97.12-5 Bulk solid cargoes that may liquefy. If the information provided in § 97.12-3(a) or (b) indicates that the bulk solid cargo to be carried is prone to liquefy...

Coatable Li4 SnS4 Solid Electrolytes Prepared from Aqueous Solutions for All-Solid-State Lithium-Ion Batteries.

PubMed

Choi, Young Eun; Park, Kern Ho; Kim, Dong Hyeon; Oh, Dae Yang; Kwak, Hi Ram; Lee, Young-Gi; Jung, Yoon Seok

2017-06-22

Bulk-type all-solid-state lithium-ion batteries (ASLBs) for large-scale energy-storage applications have emerged as a promising alternative to conventional lithium-ion batteries (LIBs) owing to their superior safety. However, the electrochemical performance of bulk-type ASLBs is critically limited by the low ionic conductivity of solid electrolytes (SEs) and poor ionic contact between the active materials and SEs. Herein, highly conductive (0.14 mS cm -1 ) and dry-air-stable SEs (Li 4 SnS 4 ) are reported, which are prepared using a scalable aqueous-solution process. An active material (LiCoO 2 ) coated by solidified Li 4 SnS 4 from aqueous solutions results in a significant improvement in the electrochemical performance of ASLBs. Side-effects of the exposure of LiCoO 2 to aqueous solutions are minimized by using predissolved Li 4 SnS 4 solution. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rotary bulk solids divider

DOEpatents

Maronde, Carl P.; Killmeyer, Jr., Richard P.

1992-01-01

An apparatus for the disbursement of a bulk solid sample comprising, a gravity hopper having a top open end and a bottom discharge end, a feeder positioned beneath the gravity hopper so as to receive a bulk solid sample flowing from the bottom discharge end, and a conveyor receiving the bulk solid sample from the feeder and rotating on an axis that allows the bulk solid sample to disperse the sample to a collection station.

ROTARY BULK SOLIDS DIVIDER

DOEpatents

Maronde, Carl P.; Killmeyer JR., Richard P.

1992-03-03

An apparatus for the disbursement of a bulk solid sample comprising, a gravity hopper having a top open end and a bottom discharge end, a feeder positioned beneath the gravity hopper so as to receive a bulk solid sample flowing from the bottom discharge end, and a conveyor receiving the bulk solid sample from the feeder and rotating on an axis that allows the bulk solid sample to disperse the sample to a collection station.

Recent Developments of All-Solid-State Lithium Secondary Batteries with Sulfide Inorganic Electrolytes.

PubMed

Xu, Ruochen; Zhang, Shengzhao; Wang, Xiuli; Xia, Yan; Xia, Xinhui; Wu, Jianbo; Gu, Changdong; Tu, Jiangping

2018-04-20

Due to the increasing demand of security and energy density, all-solid-state lithium ion batteries have become the promising next-generation energy storage devices to replace the traditional liquid batteries with flammable organic electrolytes. In this Minireview, we focus on the recent developments of sulfide inorganic electrolytes for all-solid-state batteries. The challenges of assembling bulk-type all-solid-state batteries for industrialization are discussed, including low ionic conductivity of the present sulfide electrolytes, high interfacial resistance and poor compatibility between electrolytes and electrodes. Many efforts have been focused on the solutions for these issues. Although some progresses have been achieved, it is still far away from practical application. The perspectives for future research on all-solid-state lithium ion batteries are presented. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measuring Long-Range 13C– 13C Correlations on a Surface under Natural Abundance Using Dynamic Nuclear Polarization-Enhanced Solid-State Nuclear Magnetic Resonance [Measuring Long Range 13C– 13C Correlations on Surface under Natural Abundance Using DNP-enhanced Solid-state NMR

DOE PAGES

Kobayashi, Takeshi; Slowing, Igor I.; Pruski, Marek

2017-10-13

Here, we report that spatial (<1 nm) proximity between different molecules in solid bulk materials and, for the first time, different moieties on the surface of a catalyst, can be established without isotope enrichment by means of homonuclear CHHC solid-state nuclear magnetic resonance experiment. This 13C– 13C correlation measurement, which hitherto was not possible for natural-abundance solids, was enabled by the use of dynamic nuclear polarization. Importantly, it allows the study of long-range correlations in a variety of materials with high resolution.

Measuring Long-Range 13C– 13C Correlations on a Surface under Natural Abundance Using Dynamic Nuclear Polarization-Enhanced Solid-State Nuclear Magnetic Resonance [Measuring Long Range 13C– 13C Correlations on Surface under Natural Abundance Using DNP-enhanced Solid-state NMR

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

Kobayashi, Takeshi; Slowing, Igor I.; Pruski, Marek

Here, we report that spatial (<1 nm) proximity between different molecules in solid bulk materials and, for the first time, different moieties on the surface of a catalyst, can be established without isotope enrichment by means of homonuclear CHHC solid-state nuclear magnetic resonance experiment. This 13C– 13C correlation measurement, which hitherto was not possible for natural-abundance solids, was enabled by the use of dynamic nuclear polarization. Importantly, it allows the study of long-range correlations in a variety of materials with high resolution.

Nanoscale Devices for Solid State Refrigeration and Power Generation

DTIC Science & Technology

2004-01-01

techniques such as ballistic electron emission microscopy, scanning thermal microscopy, X - ray photoelectron emission spectroscopy, etc. The main emphasis is...0-7803-8363- X /04/$20.00 ©2004 IEEE 20th IEEE SEMI-THERM Symposium Nanoscale Devices for Solid State Refrigeration and Power Generation Ali...theories [9,23,24]. Since thermal conductivity is an average bulk effect involving many lattice vibrations (phonons modes), it is hard to

Nanowire Membrane-based Nanothermite: towards Processable and Tunable Interfacial Diffusion for Solid State Reactions

PubMed Central

Yang, Yong; Wang, Peng-peng; Zhang, Zhi-cheng; Liu, Hui-ling; Zhang, Jingchao; Zhuang, Jing; Wang, Xun

2013-01-01

Interfacial diffusion is of great importance in determining the performance of solid-state reactions. For nanometer sized particles, some solid-state reactions can be triggered accidently by mechanical stress owing to their large surface-to-volume ratio compared with the bulk ones. Therefore, a great challenge is the control of interfacial diffusion for solid state reactions, especially for energetic materials. Here we demonstrate, through the example of nanowire-based thermite membrane, that the thermite solid-state reaction can be easily tuned via the introduction of low-surface-energy coating layer. Moreover, this silicon-coated thermite membrane exhibit controlled wetting behavior ranging from superhydrophilic to superhydrophobic and, simultaneously, to significantly reduce the friction sensitivity of thermite membrane. This effect enables to increase interfacial resistance by increasing the amount of coating material. Indeed, our results described here make it possible to tune the solid-state reactions through the manipulation of interfacial diffusion between the reactants. PMID:23603809

Solid Lubrication Fundamentals and Applications. Properties of Clean Surfaces: Adhesion, Friction, and Wear

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1998-01-01

This chapter presents the adhesion, friction, and wear behaviors of smooth, atomically clean surfaces of solid-solid couples, such as metal-ceramic couples, in a clean environment. Surface and bulk properties, which determine the adhesion, friction, and wear behaviors of solid-solid couples, are described. The primary emphasis is on the nature and character of the metal, especially its surface energy and ductility. Also, the mechanisms of friction and wear for clean, smooth surfaces are stated.

Perovskite oxides: Oxygen electrocatalysis and bulk structure

NASA Technical Reports Server (NTRS)

Carbonio, R. E.; Fierro, C.; Tryk, D.; Scherson, D.; Yeager, Ernest

1987-01-01

Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

Dielectrics for long term space exposure and spacecraft charging: A briefing

NASA Technical Reports Server (NTRS)

Frederickson, A. R.

1989-01-01

Charging of dielectrics is a bulk, not a surface property. Radiation driven charge stops within the bulk and is not quickly conducted to the surface. Very large electric fields develop in the bulk due to this stopped charge. At space radiation levels, it typically requires hours or days for the internal electric fields to reach steady state. The resulting electric fields are large enough to produce electrical failure within the insulator. This type failure is thought to produce nearly all electric discharge anomalies. Radiation also induces bond breakage, creates reactive radicals, displaces atoms and, in general, severely changes the chemistry of the solid state material. Electric fields can alter this process by reacting with charged species, driving them through the solid. Irradiated polymers often lose as much as a percent of their mass, or more, at exposures typical in space. Very different aging or contaminant emission can be induced by the stopped charge electric fields. These radiation effects are detailed.

Perovskite-type oxides - Oxygen electrocatalysis and bulk structure

NASA Technical Reports Server (NTRS)

Carbonio, R. E.; Fierro, C.; Tryk, D.; Scherson, D.; Yeager, E.

1988-01-01

Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

Temperature effects on the universal equation of state of solids

NASA Technical Reports Server (NTRS)

Vinet, P.; Ferrante, J.; Smith, J. R.; Rose, J. H.

1986-01-01

Recently it has been argued based on theoretical calculations and experimental data that there is a universal form for the equation of state of solids. This observation was restricted to the range of temperatures and pressures such that there are no phase transitions. The use of this universal relation to estimate pressure-volume relations (i.e., isotherms) required three input parameters at each fixed temperature. It is shown that for many solids the input data needed to predict high temperature thermodynamical properties can be dramatically reduced. In particular, only four numbers are needed: (1) the zero pressure (P=0) isothermal bulk modulus; (2)it P=0 pressure derivative; (3) the P=0 volume; and (4) the P=0 thermal expansion; all evaluated at a single (reference) temperature. Explicit predictions are made for the high temperature isotherms, the thermal expansion as a function of temperature, and the temperature variation of the isothermal bulk modulus and its pressure derivative. These predictions are tested using experimental data for three representative solids: gold, sodium chloride, and xenon. Good agreement between theory and experiment is found.

Temperature effects on the universal equation of state of solids

NASA Technical Reports Server (NTRS)

Vinet, Pascal; Ferrante, John; Smith, John R.; Rose, James H.

1987-01-01

Recently it has been argued based on theoretical calculations and experimental data that there is a universal form for the equation of state of solids. This observation was restricted to the range of temperatures and pressures such that there are no phase transitions. The use of this universal relation to estimate pressure-volume relations (i.e., isotherms) required three input parameters at each fixed temperature. It is shown that for many solids the input data needed to predict high temperature thermodynamical properties can be dramatically reduced. In particular, only four numbers are needed: (1) the zero pressure (P = 0) isothermal bulk modulus; (2) its P = 0 pressure derivative; (3) the P = 0 volume; and (4) the P = 0 thermal expansion; all evaluated at a single (reference) temperature. Explicit predictions are made for the high temperature isotherms, the thermal expansion as a function of temperature, and the temperature variation of the isothermal bulk modulus and its pressure derivative. These predictions are tested using experimental data for three representative solids: gold, sodium chloride, and xenon. Good agreement between theory and experiment is found.

Bioreactor Landfills State-Of-The Practice Review

EPA Science Inventory

Recently approved regulations by the U.S. Environmental Protection Agency (EPA) give approved states the power to grant landfill variance under Subtitle D by allowing these landfills to introduce bulk liquids into the solid waste mass. These types of landfills are called bioreac...

Bipolar stacked quasi-all-solid-state lithium secondary batteries with output cell potentials of over 6 V

PubMed Central

Matsuo, Takahiro; Gambe, Yoshiyuki; Sun, Yan; Honma, Itaru

2014-01-01

Designing a lithium ion battery (LIB) with a three-dimensional device structure is crucial for increasing the practical energy storage density by avoiding unnecessary supporting parts of the cell modules. Here, we describe the superior secondary battery performance of the bulk all-solid-state LIB cell and a multilayered stacked bipolar cell with doubled cell potential of 6.5 V, for the first time. The bipolar-type solid LIB cell runs its charge/discharge cycle over 200 times in a range of 0.1–1.0 C with negligible capacity decrease despite their doubled output cell potentials. This extremely high performance of the bipolar cell is a result of the superior battery performance of the single cell; the bulk all-solid-state cell has a charge/discharge cycle capability of over 1500 although metallic lithium and LiFePO4 are employed as anodes and cathodes, respectively. The use of a quasi-solid electrolyte consisting of ionic liquid and Al2O3 nanoparticles is considered to be responsible for the high ionic conductivity and electrochemical stability at the interface between the electrodes and the electrolyte. This paper presents the effective applications of SiO2, Al2O3, and CeO2 nanoparticles and various Li+ conducting ionic liquids for the quasi-solid electrolytes and reports the best ever known cycle performances. Moreover, the results of this study show that the bipolar stacked three-dimensional device structure would be a smart choice for future LIBs with higher cell energy density and output potential. In addition, our report presents the advantages of adopting a three-dimensional cell design based on the solid-state electrolytes, which is of particular interest in energy-device engineering for mobile applications. PMID:25124398

Plutonium hexaboride is a correlated topological insulator.

PubMed

Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel

2013-10-25

We predict that plutonium hexaboride (PuB(6)) is a strongly correlated topological insulator, with Pu in an intermediate valence state of Pu(2.7+). Within the combination of dynamical mean field theory and density functional theory, we show that PuB(6) is an insulator in the bulk, with nontrivial Z(2) topological invariants. Its metallic surface states have a large Fermi pocket at the X[over ¯] point and the Dirac cones inside the bulk derived electronic states, causing a large surface thermal conductivity. PuB(6) has also a very high melting temperature; therefore, it has ideal solid state properties for a nuclear fuel material.

Dynamics of bulk electron heating and ionization in solid density plasmas driven by ultra-short relativistic laser pulses

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

Huang, L. G., E-mail: lingen.huang@hzdr.de; Kluge, T.; Cowan, T. E.

The dynamics of bulk heating and ionization is investigated both in simulations and theory, which determines the crucial plasma parameters such as plasma temperature and density in ultra-short relativistic laser-solid target interactions. During laser-plasma interactions, the solid density plasma absorbs a fraction of laser energy and converts it into kinetic energy of electrons. A portion of the electrons with relativistic kinetic energy goes through the solid density plasma and transfers energy into the bulk electrons, which results in bulk electron heating. The bulk electron heating is finally translated into the processes of bulk collisional ionization inside the solid target. Amore » simple model based on the Ohmic heating mechanism indicates that the local and temporal profile of bulk return current is essential to determine the temporal evolution of bulk electron temperature. A series of particle-in-cell simulations showing the local heating model is robust in the cases of target with a preplasma and without a preplasma. Predicting the bulk electron heating is then benefit for understanding the collisional ionization dynamics inside the solid targets. The connection of the heating and ionization inside the solid target is further studied using Thomas-Fermi model.« less

Enhancing the resolution of 1H and 13C solid-state NMR spectra by reduction of anisotropic bulk magnetic susceptibility broadening.

PubMed

Hanrahan, Michael P; Venkatesh, Amrit; Carnahan, Scott L; Calahan, Julie L; Lubach, Joseph W; Munson, Eric J; Rossini, Aaron J

2017-10-25

We demonstrate that natural isotopic abundance 2D heteronuclear correlation (HETCOR) solid-state NMR spectra can be used to significantly reduce or eliminate the broadening of 1 H and 13 C solid-state NMR spectra of organic solids due to anisotropic bulk magnetic susceptibility (ABMS). ABMS often manifests in solids with aromatic groups, such as active pharmaceutical ingredients (APIs), and inhomogeneously broadens the NMR peaks of all nuclei in the sample. Inhomogeneous peaks with full widths at half maximum (FWHM) of ∼1 ppm typically result from ABMS broadening and the low spectral resolution impedes the analysis of solid-state NMR spectra. ABMS broadening of solid-state NMR spectra has previously been eliminated using 2D multiple-quantum correlation experiments, or by performing NMR experiments on diluted materials or single crystals. However, these experiments are often infeasible due to their poor sensitivity and/or provide limited gains in resolution. 2D 1 H- 13 C HETCOR experiments have previously been applied to reduce susceptibility broadening in paramagnetic solids and we show that this strategy can significantly reduce ABMS broadening in diamagnetic organic solids. Comparisons of 1D solid-state NMR spectra and 1 H and 13 C solid-state NMR spectra obtained from 2D 1 H- 13 C HETCOR NMR spectra show that the HETCOR spectrum directly increases resolution by a factor of 1.5 to 8. The direct gain in resolution is determined by the ratio of the inhomogeneous 13 C/ 1 H linewidth to the homogeneous 1 H linewidth, with the former depending on the magnitude of the ABMS broadening and the strength of the applied field and the latter on the efficiency of homonuclear decoupling. The direct gains in resolution obtained using the 2D HETCOR experiments are better than that obtained by dilution. For solids with long proton longitudinal relaxation times, dynamic nuclear polarization (DNP) was applied to enhance sensitivity and enable the acquisition of 2D 1 H- 13 C HETCOR NMR spectra. 2D 1 H- 13 C HETCOR experiments were applied to resolve and partially assign the NMR signals of the form I and form II polymorphs of aspirin in a sample containing both forms. These findings have important implications for ultra-high field NMR experiments, optimization of decoupling schemes and assessment of the fundamental limits on the resolution of solid-state NMR spectra.

Effects of Drying Process on an IgG1 Monoclonal Antibody Using Solid-State Hydrogen Deuterium Exchange with Mass Spectrometric Analysis (ssHDX-MS).

PubMed

Moussa, Ehab M; Wilson, Nathan E; Zhou, Qi Tony; Singh, Satish K; Nema, Sandeep; Topp, Elizabeth M

2018-01-03

Lyophilization and spray drying are widely used to manufacture solid forms of therapeutic proteins. Lyophilization is used to stabilize proteins vulnerable to degradation in solution, whereas spray drying is mainly used to prepare inhalation powders or as an alternative to freezing for storing bulk drug substance. Both processes impose stresses that may adversely affect protein structure, stability and bioactivity. Here, we compared lyophilization with and without controlled ice nucleation, and spray drying for their effects on the solid-state conformation and matrix interactions of a model IgG1 monoclonal antibody (mAb). Solid-state conformation and matrix interactions of the mAb were probed using solid-state hydrogen-deuterium exchange with mass spectrometric analysis (ssHDX-MS), and solid-state Fourier transform infrared (ssFTIR) and solid-state fluorescence spectroscopies. mAb conformation and/or matrix interactions were most perturbed in mannitol-containing samples and the distribution of states was more heterogeneous in sucrose and trehalose samples that were spray dried. The findings demonstrate the sensitivity of ssHDX-MS to changes weakly indicated by spectroscopic methods, and support the broader use of ssHDX-MS to probe formulation and process effects on proteins in solid samples.

TEMPEST/N33.5. Computational Fluid Dynamics Package For Incompressible, 3D, Time Dependent Pro

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

Trent, Dr.D.S.; Eyler, Dr.L.L.

TEMPESTN33.5 provides numerical solutions to general incompressible flow problems with coupled heat transfer in fluids and solids. Turbulence is created with a k-e model and gas, liquid or solid constituents may be included with the bulk flow. Problems may be modeled in Cartesian or cylindrical coordinates. Limitations include incompressible flow, Boussinesq approximation, and passive constituents. No direct steady state solution is available; steady state is obtained as the limit of a transient.

The elastocaloric effect of Ni50.8Ti49.2 shape memory alloys

NASA Astrophysics Data System (ADS)

Zhou, Min; Li, Yushuang; Zhang, Chen; Li, Shaojie; Wu, Erfu; Li, Wei; Li, Laifeng

2018-04-01

Solid-state cooling technologies are considered as possible alternatives for vapor compression cooling systems. The elastocaloric cooling (whose caloric effects are driven by uniaxial stress) technology, as an efficient and clean solid-state cooling technology, is receiving a great deal of attention very recently. Herein, a NiTi-based elastocaloric bulk material was reported. A large coefficient-of-performance of the material (COPmater) of 4.5 was obtained, which was even higher than that of other NiTi bulk materials. The temperature changes (ΔT) increased with increasing applied strain (ɛ), and reached 18 K upon loading and  -11 K upon unloading when the ɛ value increased to 4%. The high temperature changes were attributed to the large stress-induced entropy changes (the maximum ΔS σ value was 37 J kg-1 K-1). The temperature changes decreased with loading-unloading tensile cycles, and stabilized at 6.5 K upon loading and  -6 K upon unloading after tens of mechanical cycles. The Ni50.8Ti49.2 shape memory alloy showed great promise for application in solid-state refrigeration (or as heat pumps).

3D-Printing Electrolytes for Solid-State Batteries.

PubMed

McOwen, Dennis W; Xu, Shaomao; Gong, Yunhui; Wen, Yang; Godbey, Griffin L; Gritton, Jack E; Hamann, Tanner R; Dai, Jiaqi; Hitz, Gregory T; Hu, Liangbing; Wachsman, Eric D

2018-05-01

Solid-state batteries have many enticing advantages in terms of safety and stability, but the solid electrolytes upon which these batteries are based typically lead to high cell resistance. Both components of the resistance (interfacial, due to poor contact with electrolytes, and bulk, due to a thick electrolyte) are a result of the rudimentary manufacturing capabilities that exist for solid-state electrolytes. In general, solid electrolytes are studied as flat pellets with planar interfaces, which minimizes interfacial contact area. Here, multiple ink formulations are developed that enable 3D printing of unique solid electrolyte microstructures with varying properties. These inks are used to 3D-print a variety of patterns, which are then sintered to reveal thin, nonplanar, intricate architectures composed only of Li 7 La 3 Zr 2 O 12 solid electrolyte. Using these 3D-printing ink formulations to further study and optimize electrolyte structure could lead to solid-state batteries with dramatically lower full cell resistance and higher energy and power density. In addition, the reported ink compositions could be used as a model recipe for other solid electrolyte or ceramic inks, perhaps enabling 3D printing in related fields. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

M ssbauer spectroscopy

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

Hermann, Raphael P

2017-01-01

This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, asmore » are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.« less

49 CFR 173.212 - Non-bulk packagings for solid hazardous materials in Packing Group II.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 2 2011-10-01 2011-10-01 false Non-bulk packagings for solid hazardous materials... Hazardous Materials Other Than Class 1 and Class 7 § 173.212 Non-bulk packagings for solid hazardous materials in Packing Group II. (a) When § 172.101 of this subchapter specifies that a solid hazardous...

49 CFR 173.212 - Non-bulk packagings for solid hazardous materials in Packing Group II.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 2 2010-10-01 2010-10-01 false Non-bulk packagings for solid hazardous materials... Hazardous Materials Other Than Class 1 and Class 7 § 173.212 Non-bulk packagings for solid hazardous materials in Packing Group II. (a) When § 172.101 of this subchapter specifies that a solid hazardous...

49 CFR 173.213 - Non-bulk packagings for solid hazardous materials in Packing Group III.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 2 2010-10-01 2010-10-01 false Non-bulk packagings for solid hazardous materials... Hazardous Materials Other Than Class 1 and Class 7 § 173.213 Non-bulk packagings for solid hazardous materials in Packing Group III. (a) When § 172.101 of this subchapter specifies that a solid hazardous...

49 CFR 173.211 - Non-bulk packagings for solid hazardous materials in Packing Group I.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 2 2011-10-01 2011-10-01 false Non-bulk packagings for solid hazardous materials... Hazardous Materials Other Than Class 1 and Class 7 § 173.211 Non-bulk packagings for solid hazardous materials in Packing Group I. (a) When § 172.101 of this subchapter specifies that a solid hazardous...

49 CFR 173.213 - Non-bulk packagings for solid hazardous materials in Packing Group III.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 2 2011-10-01 2011-10-01 false Non-bulk packagings for solid hazardous materials... Hazardous Materials Other Than Class 1 and Class 7 § 173.213 Non-bulk packagings for solid hazardous materials in Packing Group III. (a) When § 172.101 of this subchapter specifies that a solid hazardous...

49 CFR 173.211 - Non-bulk packagings for solid hazardous materials in Packing Group I.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 2 2010-10-01 2010-10-01 false Non-bulk packagings for solid hazardous materials... Hazardous Materials Other Than Class 1 and Class 7 § 173.211 Non-bulk packagings for solid hazardous materials in Packing Group I. (a) When § 172.101 of this subchapter specifies that a solid hazardous...

Stable topological insulators achieved using high energy electron beams

PubMed Central

Zhao, Lukas; Konczykowski, Marcin; Deng, Haiming; Korzhovska, Inna; Begliarbekov, Milan; Chen, Zhiyi; Papalazarou, Evangelos; Marsi, Marino; Perfetti, Luca; Hruban, Andrzej; Wołoś, Agnieszka; Krusin-Elbaum, Lia

2016-01-01

Topological insulators are potentially transformative quantum solids with metallic surface states which have Dirac band structure and are immune to disorder. Ubiquitous charged bulk defects, however, pull the Fermi energy into the bulk bands, denying access to surface charge transport. Here we demonstrate that irradiation with swift (∼2.5 MeV energy) electron beams allows to compensate these defects, bring the Fermi level back into the bulk gap and reach the charge neutrality point (CNP). Controlling the beam fluence, we tune bulk conductivity from p- (hole-like) to n-type (electron-like), crossing the Dirac point and back, while preserving the Dirac energy dispersion. The CNP conductance has a two-dimensional character on the order of ten conductance quanta and reveals, both in Bi2Te3 and Bi2Se3, the presence of only two quantum channels corresponding to two topological surfaces. The intrinsic quantum transport of the topological states is accessible disregarding the bulk size. PMID:26961901

Crystal Growth and Characterization of THO2 and UxTh1-xO2

DTIC Science & Technology

2013-03-01

bulk actinide crystals would open up new possibilities for the detection of weapons of mass destruction, the study of the effect of aging on...way of growing bulk actinide materials of optical quality. These refractory oxide single crystals offer potential applications in thorium nuclear...fuel technology, wide-band-gap uranium-based direct-conversion solid state neutron detectors, and understanding how actinide fuels age with time. ThO2

Dynamics of bulk versus nanoscale W S2 : Local strain and charging effects

NASA Astrophysics Data System (ADS)

Luttrell, R. D.; Brown, S.; Cao, J.; Musfeldt, J. L.; Rosentsveig, R.; Tenne, R.

2006-01-01

We measured the infrared vibrational properties of bulk and nanoparticle WS2 in order to investigate the structure-property relations in these materials. In addition to the symmetry-breaking effects of local strain, nanoparticle curvature modifies the local charging environment of the bulk material. Performing a charge analysis on the xy -polarized E1u vibrational mode, we find an approximate 1.5:1 intralayer charge difference between the layered 2H material and inorganic fullerene-like (IF) nanoparticles. This effective charge difference may impact the solid-state lubrication properties of nanoscale metal dichalcogenides.

Dynamics of Bulk vs. Nanoscale WS2: Local Strain and Charging Effects

NASA Astrophysics Data System (ADS)

Musfeldt, J. L.; Brown, S.; Luttrell, R. D.; Cao, J.; Rosentsveig, R.; Tenne, R.

2006-03-01

We measured the infrared vibrational properties of bulk and nanoparticle WS2 in order to investigate the structure- property relations in these novel materials. In addition to the symmetry-breaking effects of local strain, nanoparticle curvature modifies the local charging environment of the bulk material. Performing a charge analysis on the xy-polarized E1u vibrational mode, we find an approximate 1.5:1 intralayer charge difference between the layered 2H material and inorganic fullerene-like (IF) nanoparticles. This effective charge difference may impact the solid-state lubrication properties of nanoscale metal dichalcogenides.

Density functional theory in the solid state

PubMed Central

Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.; Yates, Jonathan R.; Clark, Stewart J.; Pickard, Chris J.

2014-01-01

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program. PMID:24516184

Advances in solid-state NMR of cellulose.

PubMed

Foston, Marcus

2014-06-01

Nuclear magnetic resonance (NMR) spectroscopy is a well-established analytical and enabling technology in biofuel research. Over the past few decades, lignocellulosic biomass and its conversion to supplement or displace non-renewable feedstocks has attracted increasing interest. The application of solid-state NMR spectroscopy has long been seen as an important tool in the study of cellulose and lignocellulose structure, biosynthesis, and deconstruction, especially considering the limited number of effective solvent systems and the significance of plant cell wall three-dimensional microstructure and component interaction to conversion yield and rate profiles. This article reviews common and recent applications of solid-state NMR spectroscopy methods that provide insight into the structural and dynamic processes of cellulose that control bulk properties and biofuel conversion. Copyright © 2014 Elsevier Ltd. All rights reserved.

Deformation-induced localized solid-state amorphization in nanocrystalline nickel.

PubMed

Han, Shuang; Zhao, Lei; Jiang, Qing; Lian, Jianshe

2012-01-01

Although amorphous structures have been widely obtained in various multi-component metallic alloys, amorphization in pure metals has seldom been observed and remains a long-standing scientific curiosity and technological interest. Here we present experimental evidence of localized solid-state amorphization in bulk nanocrystalline nickel introduced by quasi-static compression at room temperature. High-resolution electron microscope observations illustrate that nano-scale amorphous structures present at the regions where severe deformation occurred, e.g. along crack paths or surrounding nano-voids. These findings have indicated that nanocrystalline structures are highly desirable for promoting solid-state amorphization, which may provide new insights for understanding the nature of the crystalline-to-amorphous transformation and suggested a potential method to produce elemental metallic glasses that have hardly been available hitherto through rapid solidification.

Deformation-induced localized solid-state amorphization in nanocrystalline nickel

PubMed Central

Han, Shuang; Zhao, Lei; Jiang, Qing; Lian, Jianshe

2012-01-01

Although amorphous structures have been widely obtained in various multi-component metallic alloys, amorphization in pure metals has seldom been observed and remains a long-standing scientific curiosity and technological interest. Here we present experimental evidence of localized solid-state amorphization in bulk nanocrystalline nickel introduced by quasi-static compression at room temperature. High-resolution electron microscope observations illustrate that nano-scale amorphous structures present at the regions where severe deformation occurred, e.g. along crack paths or surrounding nano-voids. These findings have indicated that nanocrystalline structures are highly desirable for promoting solid-state amorphization, which may provide new insights for understanding the nature of the crystalline-to-amorphous transformation and suggested a potential method to produce elemental metallic glasses that have hardly been available hitherto through rapid solidification. PMID:22768383

Analytical thermal model for end-pumped solid-state lasers

NASA Astrophysics Data System (ADS)

Cini, L.; Mackenzie, J. I.

2017-12-01

Fundamentally power-limited by thermal effects, the design challenge for end-pumped "bulk" solid-state lasers depends upon knowledge of the temperature gradients within the gain medium. We have developed analytical expressions that can be used to model the temperature distribution and thermal-lens power in end-pumped solid-state lasers. Enabled by the inclusion of a temperature-dependent thermal conductivity, applicable from cryogenic to elevated temperatures, typical pumping distributions are explored and the results compared with accepted models. Key insights are gained through these analytical expressions, such as the dependence of the peak temperature rise in function of the boundary thermal conductance to the heat sink. Our generalized expressions provide simple and time-efficient tools for parametric optimization of the heat distribution in the gain medium based upon the material and pumping constraints.

Surface Premelting Coupled with Bulk Phase Transitions in Colloidal Crystals

NASA Astrophysics Data System (ADS)

Li, Bo; Wang, Feng; Zhou, Di; Cao, Xin; Peng, Yi; Ni, Ran; Liao, Maijia; Han, Yilong

2015-03-01

Colloids have been used as outstanding model systems for the studies of various phase transitions in bulk, but not at interface yet. Here we obtained equilibrium crystal-vapor interfaces using tunable attractive colloidal spheres and studied the surface premelting at the single-particle level by video microscopy. We found that monolayer crystals exhibit a bulk isostructural solid-solid transition which triggers the surface premelting. The premelting is incomplete due to the interruption of a mechanical-instability-induced bulk melting. By contrast, two- or multilayer crystals do not have the solid-solid transition and the mechanical instability, hence they exhibit complete premelting with divergent surface-liquid thickness. These novel interplays between bulk and surface phase transitions cast new lights for both types of transitions.

Thermodynamically constrained correction to ab initio equations of state

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

French, Martin; Mattsson, Thomas R.

2014-07-07

We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high- and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence ofmore » the exchange-correlation functional used.« less

Composition and method of preparation of solid state dye laser rods

DOEpatents

Hermes, Robert E.

1992-01-01

The present invention includes solid polymeric-host laser rods prepared using bulk polymerization of acrylic acid ester comonomers which, when admixed with dye(s) capable of supporting laser oscillation and polymerized with a free radical initiator under mild thermal conditions, produce a solid product having the preferred properties for efficient lasing. Unsaturated polymerizable laser dyes can also be employed as one of the comonomers. Additionally, a method is disclosed which alleviates induced optical stress without having to anneal the polymers at elevated temperatures (>85.degree. C.).

High pressure and synchrotron radiation studies of solid state electronic instabilities

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

Pifer, J.H.; Croft, M.C.

This report discusses Eu and General Valence Instabilities; Ce Problem: L{sub 3} Spectroscopy Emphasis; Bulk Property Emphasis; Transition Metal Compound Electronic Structure; Electronic Structure-Phonon Coupling Studies; High Temperature Superconductivity and Oxide Materials; and Novel Materials Collaboration with Chemistry.

Thermal hysteresis and electrocaloric effect in Ba1-xZrxTiO3

NASA Astrophysics Data System (ADS)

Zhang, Yingtang

2018-04-01

Samples of lead-free Ba(ZrxTi1-x)O3 bulk and thick film were fabricated using solid state reaction and tape - casting technique, respectively. A comprehensive investigation of dielectric, ferroelectric, and electrocaloric properties of these samples has been carried out. The results show that there is a dielectric relaxation behavior in the thick film Meantime, the "re-entrant relaxor behavior" and thermal hysteresis are observed in the bulk. Moreover, the electrocaloric effects are observed in the thick film and the bulk. The peak values of ΔTEC of the bulk and the thick film are 2.78 K and 0.37 K, respectively. This work is beneficial for realizing high efficiency and environmentally friendly cooling technology.

Antiperovskite Li 3 OCl superionic conductor films for solid-state Li-ion batteries

DOE PAGES

Lü, Xujie; Howard, John W.; Chen, Aiping; ...

2016-02-02

We prepared antiperovskite Li 3OCl superionic conductor films via pulsed laser deposition using a composite target. A significantly enhanced ionic conductivity of 2.0 × 10 -4 S cm -1 at room temperature is achieved, and this value is more than two orders of magnitude higher than that of its bulk counterpart. Moreover, the applicability of Li 3OCl as a solid electrolyte for Li-ion batteries is demonstrated.

Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium.

PubMed

Han, Jeong-Hwan; Oda, Takuji

2018-04-14

The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium

NASA Astrophysics Data System (ADS)

Han, Jeong-Hwan; Oda, Takuji

2018-04-01

The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

Nature of hardness evolution in nanocrystalline NiTi shape memory alloys during solid-state phase transition

PubMed Central

Amini, Abbas; Cheng, Chun

2013-01-01

Due to a distinct nature of thermomechanical smart materials' reaction to applied loads, a revolutionary approach is needed to measure the hardness and to understand its size effect for pseudoelastic NiTi shape memory alloys (SMAs) during the solid-state phase transition. Spherical hardness is increased with depths during the phase transition in NiTi SMAs. This behaviour is contrary to the decrease in the hardness of NiTi SMAs with depths using sharp tips and the depth-insensitive hardness of traditional metallic alloys using spherical tips. In contrast with the common dislocation theory for the hardness measurement, the nature of NiTi SMAs' hardness is explained by the balance between the interface and the bulk energy of phase transformed SMAs. Contrary to the energy balance in the indentation zone using sharp tips, the interface energy was numerically shown to be less dominant than the bulk energy of the phase transition zone using spherical tips. PMID:23963305

Basic diagnosis of solid waste generated at Agua Blanca State Park to propose waste management strategies.

PubMed

Laines Canepa, José Ramón; Zequeira Larios, Carolina; Valadez Treviño, Maria Elena Macías; Garduza Sánchez, Diana Ivett

2012-03-01

State parks are highly sensitive areas of great natural importance and tourism value. Herein a case study involving a basic survey of solid waste which was carried out in 2006 in Agua Blanca State Park, Macuspana, Tabasco, Mexico with two sampling periods representing the high and low tourist season is presented. The survey had five objectives: to find out the number of visitors in the different seasons, to consider the daily generation of solid waste from tourist activities, to determine bulk density, to select and quantify sub-products; and to suggest a possible treatment. A daily average of 368 people visited the park: 18,862 people in 14 days during the high season holiday (in just one day, Easter Sunday, up to 4425 visitors) and 2092 visitors in 43 days during the low season. The average weight of the generated solid waste was 61.267 kg day(-1) and the generated solid waste average per person was 0.155 kg person(-1 ) day(-1). During the high season, the average increased to 0.188 kg person(-1 ) day(-1) and during the low season, the average decreased to 0.144 kg person(-1 ) day(-1). The bulk density average was 75.014 kg m(-3), the maximum value was 92.472 kg m(-3) and the minimum was 68.274 kg m(-3). The sub-products comprised 54.52% inorganic matter; 32.03% organic matter, 10.60% non-recyclable and 2.85% others. Based on these results, waste management strategies such as reuse/recycling, aerobic and anaerobic digestion, the construction of a manual landfill and the employment of a specialist firm were suggested.

5V-class bulk-type all-solid-state rechargeable lithium batteries with electrode-solid electrolyte composite electrodes prepared by aerosol deposition

NASA Astrophysics Data System (ADS)

Iriyama, Yasutoshi; Wadaguchi, Masaki; Yoshida, Koki; Yamamoto, Yuta; Motoyama, Munekazu; Yamamoto, Takayuki

2018-05-01

Composite electrodes (∼9 μm in thickness) composed of 5V-class electrode of LiNi0.5Mn1.5O4 (LNM) and high Li+ conductive crystalline-glass solid electrolyte (LATP, Ohara Inc.) were prepared at room temperature by aerosol deposition (AD) on platinum sheets. The resultant LNM-LATP composite electrodes were combined with LiPON and Li, and 5V-class bulk-type all-solid-state rechargeable lithium batteries (SSBs) were prepared. The crystallnity of the LNM in the LNM-LATP composite electrode was improved by annealing. Both thermogravimetry-mass spectroscopy analysis and XRD analysis clarified that the side reactions between the LNM and the LATP occurred over 500 °C with oxygen release. From these results, annealing temperature of the LNM-LATP composite electrode system was optimized at 500 °C due to the improved crystallinity of the LNM with avoiding the side-reactions. The SSBs with the composite electrodes (9 μm in thickness, 40 vol% of the LNM) annealed at 500 °C delivered 100 mAh g-1 at 10 μA cm-2 at 100 °C. Degradation of the discharge capacity with the repetition of the charge-discharge reactions was observed, which will originate from large volume change of the LNM (∼6.5%) during the reactions.

Correlated resistive/capacitive state variability in solid TiO2 based memory devices

NASA Astrophysics Data System (ADS)

Li, Qingjiang; Salaoru, Iulia; Khiat, Ali; Xu, Hui; Prodromakis, Themistoklis

2017-05-01

In this work, we experimentally demonstrated the correlated resistive/capacitive switching and state variability in practical TiO2 based memory devices. Based on filamentary functional mechanism, we argue that the impedance state variability stems from the randomly distributed defects inside the oxide bulk. Finally, our assumption was verified via a current percolation circuit model, by taking into account of random defects distribution and coexistence of memristor and memcapacitor.

Following the surface response of caffeine cocrystals to controlled humidity storage by atomic force microscopy.

PubMed

Cassidy, A M C; Gardner, C E; Jones, W

2009-09-08

Active pharmaceutical ingredient (API) stability in solid state tablet formulation is frequently a function of the relative humidity (RH) environment in which the drug is stored. Caffeine is one such problematic API. Previously reported caffeine cocrystals, however, were found to offer increased resistance to caffeine hydrate formation. Here we report on the use of atomic force microscopy (AFM) to image the surface of two caffeine cocrystal systems to look for differences between the surface and bulk response of the cocrystal to storage in controlled humidity environments. Bulk responses have previously been assessed by powder X-ray diffraction. With AFM, pinning sites were identified at step edges on caffeine/oxalic acid, with these sites leading to non-uniform step movement on going from ambient to 0% RH. At RH >75%, areas of fresh crystal growth were seen on the cocrystal surface. In the case of caffeine/malonic acid the cocrystals were observed to absorb water anisotropically after storage at 75% RH for 2 days, affecting the surface topography of the cocrystal. These results show that AFM expands on the data gathered by bulk analytical techniques, such as powder X-ray diffraction, by providing localised surface information. This surface information may be important for better predicting API stability in isolation and at a solid state API-excipient interface.

Phase diagram of Ag-Pd bimetallic nanoclusters by molecular dynamics simulations: solid-to-liquid transition and size-dependent behavior.

PubMed

Kim, Da Hye; Kim, Hyun You; Ryu, Ji Hoon; Lee, Hyuck Mo

2009-07-07

This report on the solid-to-liquid transition region of an Ag-Pd bimetallic nanocluster is based on a constant energy microcanonical ensemble molecular dynamics simulation combined with a collision method. By varying the size and composition of an Ag-Pd bimetallic cluster, we obtained a complete solid-solution type of binary phase diagram of the Ag-Pd system. Irrespective of the size and composition of the cluster, the melting temperature of Ag-Pd bimetallic clusters is lower than that of the bulk state and rises as the cluster size and the Pd composition increase. Additionally, the slope of the phase boundaries (even though not exactly linear) is lowered when the cluster size is reduced on account of the complex relations of the surface tension, the bulk melting temperature, and the heat of fusion. The melting of the cluster initially starts at the surface layer. The initiation and propagation of a five-fold icosahedron symmetry is related to the sequential melting of the cluster.

Quantitative crystallinity determination for E1010, a novel carbapenem antibiotic, using differential scanning calorimetry.

PubMed

Kushida, Ikuo

2012-03-01

The objective of this study was to develop a quantitative crystallinity analysis method for the bulk drug of E1010 ((+)-(4R,5S,6S)-6-[(R)-1-hydroxyethyl]-3-[(2S,4S)-2-[(R)-1-hydroxy-1-[(R)-pyrrolidin-3 -yl]methyl]pyrrolidin-4-yl]thio-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid monohydrochloride), a novel carbapenem antibiotic. X-ray analyses, thermal analyses and hygroscopicity measurements were used to elucidate the crystal structure and the solid state properties. To develop a quantitative method for the crystallinity of E1010 bulk drug, the relationship between enthalpy change obtained by differential scanning calorimetry (DSC) and crystalline form ratio was investigated. E1010 bulk drug was found to exist in a crystalline trihydrate formed in two layers, i.e. a layer of E1010 free form, and a layer consisting of chloride ions and water molecules. The thermal analysis showed an endothermic peak derived from dehydration with the loss of crystal lattices at around 100°C as an onset. The enthalpy change value for the endothermic peak correlated well with crystalline content in binary physical mixtures of the crystalline trihydrate and the amorphous form. In addition, for nine lots of the bulk drug, a positive correlation between the enthalpy change and chemical stability in the solid state was observed. This quantitative analysis of crystallinity using DSC could be applicable for the quality control of the bulk drug to detect variability among manufacturing batches and to estimate the chemical stability of partially amorphous samples. © 2011 The Author. JPP © 2011 Royal Pharmaceutical Society.

High pressure and synchrotron radiation studies of solid state electronic instabilities. Final technial report, May 1, 1984--April 1987

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

Pifer, J.H.; Croft, M.C.

This report discusses Eu and General Valence Instabilities; Ce Problem: L{sub 3} Spectroscopy Emphasis; Bulk Property Emphasis; Transition Metal Compound Electronic Structure; Electronic Structure-Phonon Coupling Studies; High Temperature Superconductivity and Oxide Materials; and Novel Materials Collaboration with Chemistry.

Entropy-Stabilized Oxides

DTIC Science & Technology

2015-09-29

discovery and exploitation. Methods Solid-state synthesis of bulk materials. MgO ( Alfa Aesar, 99.99%), NiO (Sigma Aldrich, 99%), CuO ( Alfa Aesar, 99.9...CoO ( Alfa Aesar, 99%) and ZnO ( Alfa Aesar 99.9%) are massed and combined using a shaker mill and 3-mm diameter yttrium-stabilized zirconia milling

Tuning the electrocaloric enhancement near the morphotropic phase boundary in lead-free ceramics

NASA Astrophysics Data System (ADS)

Le Goupil, Florian; McKinnon, Ruth; Koval, Vladimir; Viola, Giuseppe; Dunn, Steve; Berenov, Andrey; Yan, Haixue; Alford, Neil Mcn.

2016-06-01

The need for more energy-efficient and environmentally-friendly alternatives in the refrigeration industry to meet global emission targets has driven efforts towards materials with a potential for solid state cooling. Adiabatic depolarisation cooling, based on the electrocaloric effect (ECE), is a significant contender for efficient new solid state refrigeration techniques. Some of the highest ECE performances reported are found in compounds close to the morphotropic phase boundary (MPB). This relationship between performance and the MPB makes the ability to tune the position of the MPB an important challenge in electrocaloric research. Here, we report direct ECE measurements performed on MPB tuned NBT-06BT bulk ceramics with a combination of A-site substitutions. We successfully shift the MPB of these lead-free ceramics closer to room temperature, as required for solid state refrigeration, without loss of the criticality of the system and the associated ECE enhancement.

Tuning the electrocaloric enhancement near the morphotropic phase boundary in lead-free ceramics

PubMed Central

Le Goupil, Florian; McKinnon, Ruth; Koval, Vladimir; Viola, Giuseppe; Dunn, Steve; Berenov, Andrey; Yan, Haixue; Alford, Neil McN.

2016-01-01

The need for more energy-efficient and environmentally-friendly alternatives in the refrigeration industry to meet global emission targets has driven efforts towards materials with a potential for solid state cooling. Adiabatic depolarisation cooling, based on the electrocaloric effect (ECE), is a significant contender for efficient new solid state refrigeration techniques. Some of the highest ECE performances reported are found in compounds close to the morphotropic phase boundary (MPB). This relationship between performance and the MPB makes the ability to tune the position of the MPB an important challenge in electrocaloric research. Here, we report direct ECE measurements performed on MPB tuned NBT-06BT bulk ceramics with a combination of A-site substitutions. We successfully shift the MPB of these lead-free ceramics closer to room temperature, as required for solid state refrigeration, without loss of the criticality of the system and the associated ECE enhancement. PMID:27312287

Tuning the electrocaloric enhancement near the morphotropic phase boundary in lead-free ceramics.

PubMed

Le Goupil, Florian; McKinnon, Ruth; Koval, Vladimir; Viola, Giuseppe; Dunn, Steve; Berenov, Andrey; Yan, Haixue; Alford, Neil McN

2016-06-17

The need for more energy-efficient and environmentally-friendly alternatives in the refrigeration industry to meet global emission targets has driven efforts towards materials with a potential for solid state cooling. Adiabatic depolarisation cooling, based on the electrocaloric effect (ECE), is a significant contender for efficient new solid state refrigeration techniques. Some of the highest ECE performances reported are found in compounds close to the morphotropic phase boundary (MPB). This relationship between performance and the MPB makes the ability to tune the position of the MPB an important challenge in electrocaloric research. Here, we report direct ECE measurements performed on MPB tuned NBT-06BT bulk ceramics with a combination of A-site substitutions. We successfully shift the MPB of these lead-free ceramics closer to room temperature, as required for solid state refrigeration, without loss of the criticality of the system and the associated ECE enhancement.

Room temperature synthesis of copper indium diselenide in non-aqueous solution using an organoindium reagent

NASA Technical Reports Server (NTRS)

Hepp, Aloysius F.; Andras, Maria T.; Bailey, Sheila G.; Duraj, Stan A.

1992-01-01

A novel two-phase synthesis of CuInSe2 at 25 C from Cu2Se and Cp3In in 4-methylpyridine has been discovered. Characterization of the material produced shows it to be platelet-shaped crystallites with an average particle size of 10 microns, less than 2 percent C and H, with a small amount of unidentified crystalline impurity. The results demonstrate that it is possible to produce from solution a material that is ordinarily synthesized in bulk or films at much higher temperatures or using extraneous reagents and/or electrons. The use of a solid-state reagent as a starting material which is converted to another solid-state compound by an organometallic reagent has tremendous potential to produce precursors for a wide range of solid-state materials of interest to the electronics, defense, and aerospace communities.

SOLID-STATE SYNTHESIS AND SOME PROPERTIES OF MAGNESIUM-DOPED COPPER ALUMINUM OXIDES

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

Liu, Chang; Ren, Fei; Wang, Hsin

2010-01-01

Copper aluminum oxide (CuAlO2) with delafossite structure is a promising candidate for high temperature thermoelectric applications because of its modest band gap, high stability and low cost. We investigate magnesium doping on the aluminum site as a means of producing higher electrical conductivity and optimized Seebeck coefficient. Powder samples were synthesized using solid-state reaction and bulk samples were prepared using both cold-pressing and hot-pressing techniques. Composition analysis, microstructural examination and transport property measurements were performed, and the results suggest that while hot-pressing can achieve high density samples, secondary phases tend to form and lower the performance of the materials.

Mastering the interface for advanced all-solid-state lithium rechargeable batteries

PubMed Central

Li, Yutao; Zhou, Weidong; Chen, Xi; Lü, Xujie; Cui, Zhiming; Xin, Sen; Xue, Leigang; Jia, Quanxi; Goodenough, John B.

2016-01-01

A solid electrolyte with a high Li-ion conductivity and a small interfacial resistance against a Li metal anode is a key component in all-solid-state Li metal batteries, but there is no ceramic oxide electrolyte available for this application except the thin-film Li-P oxynitride electrolyte; ceramic electrolytes are either easily reduced by Li metal or penetrated by Li dendrites in a short time. Here, we introduce a solid electrolyte LiZr2(PO4)3 with rhombohedral structure at room temperature that has a bulk Li-ion conductivity σLi = 2 × 10−4 S⋅cm−1 at 25 °C, a high electrochemical stability up to 5.5 V versus Li+/Li, and a small interfacial resistance for Li+ transfer. It reacts with a metallic lithium anode to form a Li+-conducting passivation layer (solid-electrolyte interphase) containing Li3P and Li8ZrO6 that is wet by the lithium anode and also wets the LiZr2(PO4)3 electrolyte. An all-solid-state Li/LiFePO4 cell with a polymer catholyte shows good cyclability and a long cycle life. PMID:27821751

Disorder from the Bulk Ionic Liquid in Electric Double Layer Transistors

DOE PAGES

Petach, Trevor A.; Reich, Konstantin V.; Zhang, Xiao; ...

2017-07-28

Ionic liquid gating has a number of advantages over solid-state gating, especially for flexible or transparent devices and for applications requiring high carrier densities. But, the large number of charged ions near the channel inevitably results in Coulomb scattering, which limits the carrier mobility in otherwise clean systems. We develop a model for this Coulomb scattering. We then validate our model experimentally using ionic liquid gating of graphene across varying thicknesses of hexagonal boron nitride, demonstrating that disorder in the bulk ionic liquid often dominates the scattering.

76 FR 44977 - Shipping Coordinating Committee; Notice of Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-27

... packing of cargo transport units. --Consideration for the efficacy of Container Inspection Programme... Dangerous Goods, Solid Cargoes and Containers (DSC 16) to be held at IMO Headquarters, London, United... Solid Bulk Cargoes Code (IMSBC Code) including evaluation of properties of solid bulk cargos. --Casualty...

Arrhenius Behavior of the Bulk Na-Ion Conductivity in Na3Sc2(PO4)3 Single Crystals Observed by Microcontact Impedance Spectroscopy.

PubMed

Rettenwander, Daniel; Redhammer, Günther J; Guin, Marie; Benisek, Artur; Krüger, Hannes; Guillon, Olivier; Wilkening, Martin; Tietz, Frank; Fleig, Jürgen

2018-03-13

NASICON-based solid electrolytes with exceptionally high Na-ion conductivities are considered to enable future all solid-state Na-ion battery technologies. Despite 40 years of research the interrelation between crystal structure and Na-ion conduction is still controversially discussed and far from being fully understood. In this study, microcontact impedance spectroscopy combined with single crystal X-ray diffraction, and differential scanning calorimetry is applied to tackle the question how bulk Na-ion conductivity σ bulk of sub-mm-sized flux grown Na 3 Sc 2 (PO 4 ) 3 (NSP) single crystals is influenced by supposed phase changes (α, β, and γ phase) discussed in literature. Although we found a smooth structural change at around 140 °C, which we assign to the β → γ phase transition, our conductivity data follow a single Arrhenius law from room temperature (RT) up to 220 °C. Obviously, the structural change, being mainly related to decreasing Na-ion ordering with increasing temperature, does not cause any jumps in Na-ion conductivity or any discontinuities in activation energies E a . Bulk ion dynamics in NSP have so far rarely been documented; here, under ambient conditions, σ bulk turned out to be as high as 3 × 10 -4 S cm -1  at RT ( E a, bulk = 0.39 eV) when directly measured with microcontacts for individual small single crystals.

Arrhenius Behavior of the Bulk Na-Ion Conductivity in Na3Sc2(PO4)3 Single Crystals Observed by Microcontact Impedance Spectroscopy

PubMed Central

2018-01-01

NASICON-based solid electrolytes with exceptionally high Na-ion conductivities are considered to enable future all solid-state Na-ion battery technologies. Despite 40 years of research the interrelation between crystal structure and Na-ion conduction is still controversially discussed and far from being fully understood. In this study, microcontact impedance spectroscopy combined with single crystal X-ray diffraction, and differential scanning calorimetry is applied to tackle the question how bulk Na-ion conductivity σbulk of sub-mm-sized flux grown Na3Sc2(PO4)3 (NSP) single crystals is influenced by supposed phase changes (α, β, and γ phase) discussed in literature. Although we found a smooth structural change at around 140 °C, which we assign to the β → γ phase transition, our conductivity data follow a single Arrhenius law from room temperature (RT) up to 220 °C. Obviously, the structural change, being mainly related to decreasing Na-ion ordering with increasing temperature, does not cause any jumps in Na-ion conductivity or any discontinuities in activation energies Ea. Bulk ion dynamics in NSP have so far rarely been documented; here, under ambient conditions, σbulk turned out to be as high as 3 × 10–4 S cm–1 at RT (Ea, bulk = 0.39 eV) when directly measured with microcontacts for individual small single crystals. PMID:29606799

Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

NASA Astrophysics Data System (ADS)

Ilisca, Ernest; Ghiglieno, Filippo

2016-09-01

The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main `symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted `electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted `nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and `continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

PubMed Central

Ghiglieno, Filippo

2016-01-01

The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main ‘symmetry-breaking’ interactions are brought together. In a typical channel, the electron spin–orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule–solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted ‘electronic’ conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted ‘nuclear’, the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and ‘continui’ of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule–solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures. PMID:27703681

How interfaces affect hydrophobically driven polymer folding.

PubMed

Jamadagni, Sumanth N; Godawat, Rahul; Dordick, Jonathan S; Garde, Shekhar

2009-04-02

Studies of folding-unfolding of hydrophobic polymers in water provide an excellent starting point to probe manybody hydrophobic interactions in the context of realistic self-assembly processes. Such studies in bulk water have highlighted the similarities between thermodynamics of polymer collapse and of protein folding, and emphasized the role of hydration-water structure, density, and fluctuations-in the folding kinetics. Hydrophobic polymers are interfacially active-that is, they prefer locations at aqueous interfaces relative to bulk water-consistent with their low solubility. How does the presence of a hydrophobic solid surface or an essentially hydrophobic vapor-water interface affect the structural, thermodynamic, and kinetic aspects of polymer folding? Using extensive molecular dynamics simulations, we show that the large hydrophobic driving force for polymer collapse in bulk water is reduced at a solid alkane-water interface and further reduced at a vapor-water interface. As a result, at the solid-water interface, folded structures are marginally stable, whereas the vapor-liquid interface unfolds polymers completely. Structural sampling is also significantly affected by the interface. For example, at the solid-water interface, polymer conformations are quasi-2- dimensional, with folded states being pancake-like structures. At the vapor-water interface, the hydrophobic polymer is significantly excluded from the water phase and freely samples a broad range of compact to extended structures. Interestingly, although the driving force for folding is considerably lower, kinetics of folding are faster at both interfaces, highlighting the role of enhanced water fluctuations and dynamics at a hydrophobic interface.

Mineralization dynamics of metakaolin-based alkali-activated cements

USGS Publications Warehouse

Gevaudan, Juan Pablo; Campbell, Kate M.; Kane, Tyler; Shoemaker, Richard K.; Srubar, Wil V.

2017-01-01

This paper investigates the early-age dynamics of mineral formation in metakaolin-based alkali-activated cements. The effects of silica availability and alkali content on mineral formation were investigated via X-ray diffraction and solid-state 29Si magic-angle spinning nuclear magnetic resonance spectroscopy at 2, 7, 14, and 28 days. Silica availability was controlled by using either liquid- (immediate) or solid-based (gradual) sodium silicate supplements. Mineral (zeolitic) and amorphous microstructural characteristics were correlated with observed changes in bulk physical properties, namely shrinkage, density, and porosity. Results demonstrate that, while alkali content controls the mineralization in immediately available silica systems, alkali content controls the silica availability in gradually available silica systems. Immediate silica availability generally leads to a more favorable mineral formation as demonstrated by correlated improvements in bulk physical properties.

Thermal transport properties of bulk and monolayer MoS2: an ab-initio approach

NASA Astrophysics Data System (ADS)

Bano, Amreen; Khare, Preeti; Gaur, N. K.

2017-05-01

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials accurately. The quasi harmonic thermal properties of bulk and monolayer of MoS2 has been computed with ab initio periodic simulations based of density functional theory (DFT). The temperature dependence of bulk modulus, specific heat, thermal expansion and gruneisen parameter have been calculated in our work within the temperature range of 0K to 900K with projected augmented wave (PAW) method using generalized gradient approximation (GGA). Our results show that the optimized lattice parameters are in good agreement with the earlier reported works and also for thermoelastic parameter, i.e. isothermal bulk modulus (B) at 0K indicates that monolayer MoS2 (48.5 GPa)is more compressible than the bulk structure (159.23 GPa). The thermal expansion of monolayer structure is slightly less than the bulk. Similarly, other parameters like heat capacity and gruneisen parameter shows different nature which is due to the confinement of 3 dimensional structure to 2 dimension (2D) for improving its transport characteristics.

Influence of Soap Characteristics and Food Service Facility Type on the Degree of Bacterial Contamination of Open, Refillable Bulk Soaps.

PubMed

Schaffner, Donald W; Jensen, Dane; Gerba, Charles P; Shumaker, David; Arbogast, James W

2018-02-01

Concern has been raised regarding the public health risks from refillable bulk-soap dispensers because they provide an environment for potentially pathogenic bacteria to grow. This study surveyed the microbial quality of open refillable bulk soap in four different food establishment types in three states. Two hundred ninety-six samples of bulk soap were collected from food service establishments in Arizona, New Jersey, and Ohio. Samples were tested for total heterotrophic viable bacteria, Pseudomonas, coliforms and Escherichia coli, and Salmonella. Bacteria were screened for antibiotic resistance. The pH, solids content, and water activity of all soap samples were measured. Samples were assayed for the presence of the common antibacterial agents triclosan and parachlorometaxylenol. More than 85% of the soap samples tested contained no detectable microorganisms, but when a sample contained any detectable microorganisms, it was most likely contaminated at a very high level (∼7 log CFU/mL). Microorganisms detected in contaminated soap included Klebsiella oxytoca, Serratia liquefaciens, Shigella sonnei, Enterobacter gergoviae, Serratia odorifera, and Enterobacter cloacae. Twenty-three samples contained antibiotic-resistant organisms, some of which were resistant to two or more antibiotics. Every sample containing less than 4% solids had some detectable level of bacteria, whereas no samples with greater than 14% solids had detectable bacteria. This finding suggests the use of dilution and/or low-cost formulations as a cause of bacterial growth. There was a statistically significant difference ( P = 0.0035) between the fraction of bacteria-positive samples with no detected antimicrobial agent (17%) and those containing an antimicrobial agent (7%). Fast food operations and grocery stores were more likely to have detectable bacteria in bulk-soap samples compared with convenience stores ( P < 0.05). Our findings underscore the risk to public health from use of refillable bulk-soap dispensers in food service establishments.

Electrochemical Stability of Li 10GeP 2S 12 and Li 7La 3Zr 2O 12 Solid Electrolytes

DOE PAGES

Han, Fudong; Zhu, Yizhou; He, Xingfeng; ...

2016-01-21

The electrochemical stability window of solid electrolyte is overestimated by the conventional experimental method using a Li/electrolyte/inert metal semiblocking electrode because of the limited contact area between solid electrolyte and inert metal. Since the battery is cycled in the overestimated stability window, the decomposition of the solid electrolyte at the interfaces occurs but has been ignored as a cause for high interfacial resistances in previous studies, limiting the performance improvement of the bulk-type solid-state battery despite the decades of research efforts. Thus, there is an urgent need to identify the intrinsic stability window of the solid electrolyte. The thermodynamic electrochemicalmore » stability window of solid electrolytes is calculated using first principles computation methods, and an experimental method is developed to measure the intrinsic electrochemical stability window of solid electrolytes using a Li/electrolyte/electrolyte-carbon cell. The most promising solid electrolytes, Li10GeP2S12 and cubic Li-garnet Li7La3Zr2O12, are chosen as the model materials for sulfide and oxide solid electrolytes, respectively. The results provide valuable insights to address the most challenging problems of the interfacial stability and resistance in high-performance solid-state batteries.« less

Method of altering the effective bulk density of solid material and the resulting product

DOEpatents

Kool, Lawrence B.; Nolen, Robert L.; Solomon, David E.

1983-01-01

A method of adjustably tailoring the effective bulk density of a solid material in which a mixture comprising the solid material, a film-forming polymer and a volatile solvent are sprayed into a drying chamber such that the solvent evaporates and the polymer dries into hollow shells having the solid material captured within the shell walls. Shell density may be varied as a function of solid/polymer concentration, droplet size and drying temperature.

Bulk viscosity of the Lennard-Jones fluid for a wide range of states computed by equilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Hoheisel, C.; Vogelsang, R.; Schoen, M.

1987-12-01

Accurate data for the bulk viscosity ηv have been obtained by molecular dynamics calculations. Many thermodynamic states of the Lennard-Jones fluid were considered. The Green-Kubo integrand of ηv is analyzed in terms of partial correlation functions constituting the total one. These partial functions behave rather differently from those found for the shear viscosity or the thermal conductivity. Generally the total autocorrelation function of ηv shows a steeper initial decay and a more pronounced long time form than those of the shear viscosity or the thermal conductivity. For states near transition to solid phases, like the pseudotriple point of argon, the Green-Kubo integrand of ηv has a significantly longer ranged time behavior than that of the shear viscosity. Hence, for the latter states, a systematic error is expected for ηv using equilibrium molecular dynamics for its computation.

Steady state rheology from homogeneous and locally averaged simple shear simulations

NASA Astrophysics Data System (ADS)

Shi, Hao; Luding, Stefan; Magnanimo, Vanessa

2017-06-01

Granular materials and particulate matter are ubiquitous in our daily life and they display interesting bulk behaviors from static to dynamic, solid to fluid or gas like states, or even all these states together. To understand how the micro structure and inter-particle forces influence the macroscopic bulk behavior is still a great challenge today. This short paper presents stress controlled homogeneous simple shear results in a 3D cuboidal box using MercuryDPM software. An improved rheological model is proposed for macroscopic friction, volume fraction and coordination number as a function of inertial number and pressure. In addition, the results are compared with the locally averaged data from steady state shear bands in a split bottom ring shear cell and very good agreement is observed in low to intermediate inertia regime at various confining pressure but not for high inertia collisional granular flow.

Wavelength-versatile graphene-gold film saturable absorber mirror for ultra-broadband mode-locking of bulk lasers.

PubMed

Ma, Jie; Xie, Guoqiang; Lv, Peng; Gao, Wenlan; Yuan, Peng; Qian, Liejia; Griebner, Uwe; Petrov, Valentin; Yu, Haohai; Zhang, Huaijin; Wang, Jiyang

2014-05-23

An ultra-broadband graphene-gold film saturable absorber mirror (GG-SAM) with a spectral coverage exceeding 1300 nm is experimentally demonstrated for mode-locking of bulk solid-state lasers. Owing to the p-type doping effect caused by graphene-gold film interaction, the graphene on gold-film substrate shows a remarkably lower light absorption relative to pristine graphene, which is very helpful to achieve continuous-wave mode-locking in low-gain bulk lasers. Using the GG-SAM sample, stable mode-locking is realized in a Yb:YCOB bulk laser near 1 μm, a Tm:CLNGG bulk laser near 2 μm and a Cr:ZnSe bulk laser near 2.4 μm. The saturable absorption is characterised at an intermediate wavelength of 1.56 μm by pump-probe measurements. The as-fabricated GG-SAM with ultra-broad bandwidth, ultrafast recovery time, low absorption, and low cost has great potential as a universal saturable absorber mirror for mode-locking of various bulk lasers with unprecedented spectral coverage.

Wavelength-Versatile Graphene-Gold Film Saturable Absorber Mirror for Ultra-Broadband Mode-Locking of Bulk Lasers

PubMed Central

Ma, Jie; Xie, Guoqiang; Lv, Peng; Gao, Wenlan; Yuan, Peng; Qian, Liejia; Griebner, Uwe; Petrov, Valentin; Yu, Haohai; Zhang, Huaijin; Wang, Jiyang

2014-01-01

An ultra-broadband graphene-gold film saturable absorber mirror (GG-SAM) with a spectral coverage exceeding 1300 nm is experimentally demonstrated for mode-locking of bulk solid-state lasers. Owing to the p-type doping effect caused by graphene-gold film interaction, the graphene on gold-film substrate shows a remarkably lower light absorption relative to pristine graphene, which is very helpful to achieve continuous-wave mode-locking in low-gain bulk lasers. Using the GG-SAM sample, stable mode-locking is realized in a Yb:YCOB bulk laser near 1 μm, a Tm:CLNGG bulk laser near 2 μm and a Cr:ZnSe bulk laser near 2.4 μm. The saturable absorption is characterised at an intermediate wavelength of 1.56 μm by pump-probe measurements. The as-fabricated GG-SAM with ultra-broad bandwidth, ultrafast recovery time, low absorption, and low cost has great potential as a universal saturable absorber mirror for mode-locking of various bulk lasers with unprecedented spectral coverage. PMID:24853072

Mixed Valence in Conjugated Anion Radicals. Solution and Solid State Studies

DTIC Science & Technology

1991-05-24

voltammetry was performed using a BAS-100 electrochemical analyzer. Bulk electrolyses were performed with a Princeton Applied Research (PAR) model 173...extracted with several small portions of CH 2 CI 2. The combined organic layers are then washed once again with water . After drying over Na2 SO4 the

Solid-state diffusion-controlled growth of the phases in the Au-Sn system

NASA Astrophysics Data System (ADS)

Baheti, Varun A.; Kashyap, Sanjay; Kumar, Praveen; Chattopadhyay, Kamanio; Paul, Aloke

2018-01-01

The solid state diffusion-controlled growth of the phases is studied for the Au-Sn system in the range of room temperature to 200 °C using bulk and electroplated diffusion couples. The number of product phases in the interdiffusion zone decreases with the decrease in annealing temperature. These phases grow with significantly high rates even at the room temperature. The growth rate of the AuSn4 phase is observed to be higher in the case of electroplated diffusion couple because of the relatively small grains and hence high contribution of the grain boundary diffusion when compared to the bulk diffusion couple. The diffraction pattern analysis indicates the same equilibrium crystal structure of the phases in these two types of diffusion couples. The analysis in the AuSn4 phase relating the estimated tracer diffusion coefficients with grain size, crystal structure, the homologous temperature of experiments and the concept of the sublattice diffusion mechanism in the intermetallic compounds indicate that Au diffuses mainly via the grain boundaries, whereas Sn diffuses via both the grain boundaries and the lattice.

Solid state recycling of aluminium alloys via a porthole die hot extrusion process: Scaling up to production

NASA Astrophysics Data System (ADS)

Paraskevas, Dimos; Kellens, Karel; Deng, Yelin; Dewulf, Wim; Kampen, Carlos; Duflou, Joost R.

2017-10-01

Whereas industrial symbiosis has led to increased energy and resource efficiency in process industries, this concept has not yet been applied in discrete product manufacturing. Metal scrap is first conventionally recycled, for which substantial energy and resource efficiency losses have been reported. Recent research has however proven the feasibility of `meltless' recycling of light metal scrap, yielding a first glimpse of potential industrial symbiosis. Various solid state recycling techniques (such as recycling via hot extrusion or Spark Plasma Sintering) have been proposed for scrap consolidation directly into bulk products or semis by physical disruption and dispersion of the oxide surface film by imposing significant plastic and shear strain. Solid State Recycling (SSR) methods can omit substantial material losses as they bypass the metallurgical recycling step. In this context the case of direct production of bulk aluminium profiles via hot extrusion at industrial scale is demonstrated within this paper. The extrusion tests were performed directly into the production line, highlighting the scaling up potentials and the industrial relevance of this research. A significant amount of machining chips were collected, chemically cleaned and cold compacted into chip based billets with ˜80% relative density. Afterwards the scrap consolidation was achieved by imposing significant plastic and shear deformation into the material during hot extrusion through a modified 2-porthole extrusion die-set. The production process sequence along with microstructural investigations and mechanical properties comparison of the cast based profile used as reference versus the chip based profile are presented.

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon.

PubMed

Schwerdtfeger, Peter; Smits, Odile; Pahl, Elke; Jerabek, Paul

2018-06-12

State-of-the-art relativistic coupled-cluster theory is used to construct many-body potentials for the rare gas element radon in order to determine its bulk properties including the solid-to-liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of the bulk or from a finite cluster approach. The calculated melting temperature are 201(3) K and 201(6) K from bulk simulations and from extrapolation of finite cluster values, respectively. This is in excellent agreement with the often debated (but widely cited) and only available value of 202 K, dating back to measurements by Gray and Ramsay in 1909. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Methylene blue adsorption on a DMPA lipid langmuir monolayer.

PubMed

Giner Casares, Juan José; Camacho, Luis; Martín-Romero, Maria Teresa; López Cascales, José Javier

2010-07-12

Adsorption of methylene blue (MB) onto a dimyristoylphosphatidic acid (DMPA) Langmuir air/water monolayer is studied by molecular dynamics (MD) simulations, UV reflection spectroscopy and surface potential measurements. The free-energy profile associated with MB transfer from water to the lipid monolayer shows two minima of -66 and -60 kJ mol(-1) for its solid and gas phase, respectively, corresponding to a spontaneous thermodynamic process. From the position of the free-energy minima, it is possible to predict the precise location of MB in the interior of the DMPA monolayer. Thus, MB is accommodated in the phosphoryl or carbonyl region of the DMPA Langmuir air/water interface, depending on the isomorphic state (solid or gas phase, respectively). Reorientation of MB, measured from the bulk solution to the interior of the lipid monolayer, passes from a random orientation in bulk solution to an orientation parallel to the surface of the lipid monolayer when MB is absorbed.

Phase composition and microstructure of WC-Co alloys obtained by selective laser melting

NASA Astrophysics Data System (ADS)

Khmyrov, Roman S.; Shevchukov, Alexandr P.; Gusarov, Andrey V.; Tarasova, Tatyana V.

2018-03-01

Phase composition and microstructure of initial WC, BK8 (powder alloy 92 wt.% WC-8 wt.% Co), Co powders, ball-milled powders with four different compositions (1) 25 wt.% WC-75 wt.% Co, (2) 30 wt.% BK8-70 wt.% Co, (3) 50 wt.% WC-50 wt.% Co, (4) 94 wt.% WC-6 wt.% Co, and bulk alloys obtained by selective laser melting (SLM) from as-milled powders in as-melted state and after heat treatment were investigated by scanning electron microscopy and X-ray diffraction analysis. Initial and ball-milled powders consist of WC, hexagonal α-Co and face-centered cubic β-Co. The SLM leads to the formation of major new phases W3Co3C, W4Co2C and face-centered cubic β-Co-based solid solution. During the heat treatment, there occurs partial decomposition of the face-centered cubic β-Co-based solid solution with the formation of W2C and hexagonal α-Co solid solution. The microstructure of obtained bulk samples, in general, corresponds to the observed phase composition.

Anaerobic treatment of wastewater with high suspended solids from a bulk drug industry using fixed film reactor (AFFR).

PubMed

Rao, A Gangagni; Naidu, G Venkata; Prasad, K Krishna; Rao, N Chandrasekhar; Mohan, S Venkata; Jetty, Annapurna; Sarma, P N

2004-07-01

Studies are carried out on the treatment of wastewater from a bulk drug industry using an anaerobic fixed film reactor (AFFR) designed and fabricated in the laboratory. The chemical oxygen demand (COD) and total dissolved solids (TDS) of the wastewater are found to be very high with low Biochemical oxygen demand (BOD) to COD ratio and high total suspended solid (TSS) concentration. Acclimatization of seed consortia and start up of the reactor is carried out by directly using the wastewater, which resulted in reducing the period of startup to 30 days. The reactor is studied at different organic loading rates (OLR) and it is found that the optimum OLR is 10 kg COD/m3/day. The wastewater under investigation, which is having considerable quantity of SS, is treated anaerobically without any pretreatment. The COD and BOD of the reactor outlet wastewater are monitored and reduction at steady state and optimum OLR is observed to be 60-70% of COD and 80-90% of BOD. The reactor is subjected to organic shock loads at two different OLR and it is observed that the reactor could withstand shocks and performance could be restored to normalcy at that OLR. The results obtained indicated that AFFR could be used efficiently for the treatment of wastewater from a bulk drug industry having high COD, TDS and TSS. Copyright 2003 Elsevier Ltd.

Anaerobic treatment of wastewater with high suspended solids from a bulk drug industry using fixed film reactor (AFFR).

PubMed

Gangagni Rao, A; Venkata Naidu, G; Krishna Prasad, K; Chandrasekhar Rao, N; Venkata Mohan, S; Jetty, Annapurna; Sarma, P N

2005-01-01

Studies were carried out on the treatment of wastewater from a bulk drug industry using an anaerobic fixed film reactor (AFFR) designed and fabricated in the laboratory. The chemical oxygen demand (COD) and total dissolved solids (TDS) of the wastewater were found to be very high with low biochemical oxygen demand (BOD) to COD ratio and high total suspended solid (TSS) concentration. Acclimatization of seed consortia and startup of the reactor was carried out by directly using the wastewater, which resulted in reducing the period of startup to 30 days. The reactor was studied at different organic loading rates (OLR) and it was found that the optimum OLR was 10 kg COD/m(3)/day. The wastewater under investigation, which had a considerable quantity of SS, was treated anaerobically without any pretreatment. COD and BOD of the reactor outlet wastewater were monitored and at steady state and optimum OLR 60-70% of COD and 80-90% of BOD were removed. The reactor was subjected to organic shock loads at two different OLR and the reaction could withstand the shocks and performance could be restored to normalcy at that OLR. The results obtained indicated that AFFR could be used efficiently for the treatment of wastewater from a bulk drug industry having high COD, TDS and TSS.

Synthesis of lithium superionic conductor by growth of a nanoglass within mesoporous silica SBA-15 template

NASA Astrophysics Data System (ADS)

Chatterjee, Soumi; Miah, Milon; Saha, Shyamal Kumar; Chakravorty, Dipankar

2018-04-01

Nanodimensional silica based glasses containing alkali ions have recently been grown using suitable templates. These have shown electrical properties drastically different from those of their bulk counterpart. We have synthesized silicophosphate glasses having lithium ions with concentrations of 15-35 mole% Li2O within mesoporous silica SBA-15 (Santa Barbara amorphous-15) comprising of pores of diameter ~5 nm. The nanoglasses are characterized by electrical conductivities 5-6 orders of magnitude higher than those of the corresponding bulk glasses. These properties are attributed to the presence of a larger free volume in the nanoglasses as compared to their bulk states. The nanocomposites with 35 mole% Li2O exhibit an electrical conductivity of ~3 × 10-4 S · cm-1 at around room temperature. The activation energy for Li+ ion migration has been estimated from the conductivity-temperature variation to be 0.078 eV. These nanocomposites are believed to be ideally suited for the fabrication of solid state lithium ion batteries. We have also explored the efficiency of silicophosphate glass powders as possible electrode materials. Glass of composition 70SiO2/30P2O5 was prepared by using Pluronic P-123 tri-block copolymer along with suitable precursor sols. Cyclic voltammetric and galvanostatic charge/discharge measurements were carried out on the samples prepared in combination with suitable conductive fillers using a two-electrode system. These exhibited a high specific capacitance of 356 F g-1 making them ideally suitable as electrode materials for making a lithium ion solid state battery system.

Molecular dynamics simulation of self-diffusion processes in titanium in bulk material, on grain junctions and on surface.

PubMed

Sushko, Gennady B; Verkhovtsev, Alexey V; Yakubovich, Alexander V; Schramm, Stefan; Solov'yov, Andrey V

2014-08-21

The process of self-diffusion of titanium atoms in a bulk material, on grain junctions and on surface is explored numerically in a broad temperature range by means of classical molecular dynamics simulation. The analysis is carried out for a nanoscale cylindrical sample consisting of three adjacent sectors and various junctions between nanocrystals. The calculated diffusion coefficient varies by several orders of magnitude for different regions of the sample. The calculated values of the bulk diffusion coefficient correspond reasonably well to the experimental data obtained for solid and molten states of titanium. Investigation of diffusion in the nanocrystalline titanium is of a significant importance because of its numerous technological applications. This paper aims to reduce the lack of data on diffusion in titanium and describe the processes occurring in bulk, at different interfaces and on surface of the crystalline titanium.

Applying Molecular Bonding Concepts to the Solid State

NASA Astrophysics Data System (ADS)

Dunnington, Benjamin D.

In this thesis, we describe the extension and application of Natural Bond Orbital (NBO) analysis to periodic systems. This enables the translation of rigorous, quantum mechanical calculation results of solid systems into the localized lone pairs and two-center bonds of Lewis structures. Such localized bonding descriptions form the basic language of chemistry, and application of these ideas to solids allows for the understanding of complex phenomena in bulk systems using readily accessible concepts from molecular science. In addition to the algorithmic adjustments needed for to account for periodic boundary conditions in the NBO process, we also discuss methodology to interface the ubiquitous plane wave basis sets of the solid state with the atom-centered basis functions needed as input for NBO analysis. We will describe one method using projection of the plane wave eigenstates, and a second projection-free method that involves the direct calculation of matrix elements of the plane wave Hamiltonian in an atom-centered basis. The reliance of many localized, post-computational analysis techniques on an atom-centered description of the orbitals, means these interfaces will have applicability beyond our NBO development. An ideal area for application of such molecular descriptions of periodic systems is heterogeneous catalysis, where reactants from a gas/liquid phase react on a solid catalyst surface. Previous studies of these systems have originated from the delocalized perspective of the bulk catalyst. NBO provides an explicit description of the perturbative effect of the catalyst on the covalent bonds of the reactant, which is correlated with the catalytic activity of the material. Such a shift to an adsorbate focused description of surface reactivity will enable understanding of catalysis across a variety of materials.

Creation of Novel Solid-Solution Alloy Nanoparticles on the Basis of Density-of-States Engineering by Interelement Fusion.

PubMed

Kobayashi, Hirokazu; Kusada, Kohei; Kitagawa, Hiroshi

2015-06-16

Currently 118 known elements are represented in the periodic table. Of these 118 elements, only about 80 elements are stable, nonradioactive, and widely available for our society. From the viewpoint of the "elements strategy", we need to make full use of the 80 elements to bring out their latent ability and create innovative materials. Furthermore, there is a strong demand that the use of rare or toxic elements be reduced or replaced while their important properties are retained. Advanced science and technology could create higher-performance materials even while replacing or reducing minor or harmful elements through the combination of more abundant elements. The properties of elements are correlated directly with their electronic states. In a solid, the magnitude of the density of states (DOS) at the Fermi level affects the physical and chemical properties. In the present age, more attention has been paid to improving the properties of materials by means of alloying elements. In particular, the solid-solution-type alloy is advantageous because the properties can be continuously controlled by tuning the compositions and/or combinations of the constituent elements. However, the majority of bulk alloys are of the phase-separated type under ambient conditions, where constituent elements are immiscible with each other. To overcome the challenge of the bulk-phase metallurgical aspects, we have focused on the nanosize effect and developed methods involving "nonequilibrium synthesis" or "a process of hydrogen absorption/desorption". We propose a new concept of "density-of-states engineering" for the design of materials having the most desirable and suitable properties by means of "interelement fusion". In this Account, we describe novel solid-solution alloys of Pd-Pt, Ag-Rh, and Pd-Ru systems in which the constituent elements are immiscible in the bulk state. The homogeneous solid-solution alloys of Pd and Pt were created from Pd core/Pt shell nanoparticles using a hydrogen absorption/desorption process as a trigger. Several atom percent replacements of Pd with Pt atoms resulted in a significantly enhanced hydrogen absorption capacity compared with Pd nanoparticles. AgxRh1-x and PdxRu1-x solid-solution alloy nanoparticles were also developed by nonequilibrium synthesis based on a polyol method. The AgxRh1-x nanoparticles demonstrated hydrogen storage properties, although pure metal nanoparticles of each constituent element do not adsorb hydrogen. AgxRh1-x is therefore considered to possess a similar electronic structure to Pd as a synthetic pseudo-palladium. The PdxRu1-x nanoparticles showed enhanced catalytic activity for CO oxidation, with the highest catalytic activity found using the equimolar Pd0.5Ru0.5 nanoparticles. The catalytic activity of the Pd0.5Ru0.5 nanoparticles exceeds that of the widely used and best-performing Ru catalysts for CO oxidation and is also higher than that of neighboring Rh on the periodic table. Our present work provides a guiding principle for the design of a suitable DOS shape according to the intended physical and/or chemical properties and a method for the development of novel solid-solution alloys.

Fabrication and Evaluation of Superconducting and Semiconducting Materials

DTIC Science & Technology

1993-09-01

Laboratory Material Physics Branch by conducting investigations into the properties of superconducting , magnetic , and other solid state materials. Studies...Physics Branch in conducting research into applied problems such as the design of magnetic shielding and superconducting quantum interference device...SQUID) magnetometry detection of magnetic anomalies. SFA provided research assistance in the areas of bulk ceramic sample preparation. conversion

Large apparent electric size of solid-state nanopores due to spatially extended surface conduction.

PubMed

Lee, Choongyeop; Joly, Laurent; Siria, Alessandro; Biance, Anne-Laure; Fulcrand, Rémy; Bocquet, Lydéric

2012-08-08

Ion transport through nanopores drilled in thin membranes is central to numerous applications, including biosensing and ion selective membranes. This paper reports experiments, numerical calculations, and theoretical predictions demonstrating an unexpectedly large ionic conduction in solid-state nanopores, taking its origin in anomalous entrance effects. In contrast to naive expectations based on analogies with electric circuits, the surface conductance inside the nanopore is shown to perturb the three-dimensional electric current streamlines far outside the nanopore in order to meet charge conservation at the pore entrance. This unexpected contribution to the ionic conductance can be interpreted in terms of an apparent electric size of the solid-state nanopore, which is much larger than its geometric counterpart whenever the number of charges carried by the nanopore surface exceeds its bulk counterpart. This apparent electric size, which can reach hundreds of nanometers, can have a major impact on the electrical detection of translocation events through nanopores, as well as for ionic transport in biological nanopores.

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR.

PubMed

Ferreira, Ary R; Rino, José P

2017-08-24

Solid-state nuclear magnetic resonance (ssNMR) experimental 27 Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.

Evidence for Bulk Ripplocations in Layered Solids

NASA Astrophysics Data System (ADS)

Gruber, Jacob; Lang, Andrew C.; Griggs, Justin; Taheri, Mitra L.; Tucker, Garritt J.; Barsoum, Michel W.

2016-09-01

Plastically anisotropic/layered solids are ubiquitous in nature and understanding how they deform is crucial in geology, nuclear engineering, microelectronics, among other fields. Recently, a new defect termed a ripplocation-best described as an atomic scale ripple-was proposed to explain deformation in two-dimensional solids. Herein, we leverage atomistic simulations of graphite to extend the ripplocation idea to bulk layered solids, and confirm that it is essentially a buckling phenomenon. In contrast to dislocations, bulk ripplocations have no Burgers vector and no polarity. In graphite, ripplocations are attracted to other ripplocations, both within the same, and on adjacent layers, the latter resulting in kink boundaries. Furthermore, we present transmission electron microscopy evidence consistent with the existence of bulk ripplocations in Ti3SiC2. Ripplocations are a topological imperative, as they allow atomic layers to glide relative to each other without breaking the in-plane bonds. A more complete understanding of their mechanics and behavior is critically important, and could profoundly influence our current understanding of how graphite, layered silicates, the MAX phases, and many other plastically anisotropic/layered solids, deform and accommodate strain.

Determination of the main solid-state form of albendazole in bulk drug, employing Raman spectroscopy coupled to multivariate analysis.

PubMed

Calvo, Natalia L; Arias, Juan M; Altabef, Aída Ben; Maggio, Rubén M; Kaufman, Teodoro S

2016-09-10

Albendazole (ALB) is a broad-spectrum anthelmintic, which exhibits two solid-state forms (Forms I and II). The Form I is the metastable crystal at room temperature, while Form II is the stable one. Because the drug has poor aqueous solubility and Form II is less soluble than Form I, it is desirable to have a method to assess the solid-state form of the drug employed for manufacturing purposes. Therefore, a Partial Least Squares (PLS) model was developed for the determination of Form I of ALB in its mixtures with Form II. For model development, both solid-state forms of ALB were prepared and characterized by microscopic (optical and with normal and polarized light), thermal (DSC) and spectroscopic (ATR-FTIR, Raman) techniques. Mixtures of solids in different ratios were prepared by weighing and mechanical mixing of the components. Their Raman spectra were acquired, and subjected to peak smoothing, normalization, standard normal variate correction and de-trending, before performing the PLS calculations. The optimal spectral region (1396-1280cm(-1)) and number of latent variables (LV=3) were obtained employing a moving window of variable size strategy. The method was internally validated by means of the leave one out procedure, providing satisfactory statistics (r(2)=0.9729 and RMSD=5.6%) and figures of merit (LOD=9.4% and MDDC=1.4). Furthermore, the method's performance was also evaluated by analysis of two validation sets. Validation set I was used for assessment of linearity and range and Validation set II, to demonstrate accuracy and precision (Recovery=101.4% and RSD=2.8%). Additionally, a third set of spiked commercial samples was evaluated, exhibiting excellent recoveries (94.2±6.4%). The results suggest that the combination of Raman spectroscopy with multivariate analysis could be applied to the assessment of the main crystal form and its quantitation in samples of ALB bulk drug, in the routine quality control laboratory. Copyright © 2016 Elsevier B.V. All rights reserved.

On the early and developed stages of surface condensation: competition mechanism between interfacial and condensate bulk thermal resistances.

PubMed

Sun, Jie; Wang, Hua Sheng

2016-10-10

We use molecular dynamics simulation to investigate the early and developed stages of surface condensation. We find that the liquid-vapor and solid-liquid interfacial thermal resistances depend on the properties of solid and fluid, which are time-independent, while the condensate bulk thermal resistance depends on the condensate thickness, which is time-dependent. There exists intrinsic competition between the interfacial and condensate bulk thermal resistances in timeline and the resultant total thermal resistance determines the condensation intensity for a given vapor-solid temperature difference. We reveal the competition mechanism that the interfacial thermal resistance dominates at the onset of condensation and holds afterwards while the condensate bulk thermal resistance gradually takes over with condensate thickness growing. The weaker the solid-liquid bonding, the later the takeover occurs. This competition mechanism suggests that only when the condensate bulk thermal resistance is reduced after it takes over the domination can the condensation be effectively intensified. We propose a unified theoretical model for the thermal resistance analysis by making dropwise condensation equivalent to filmwise condensation. We further find that near a critical point (contact angle being ca. 153°) the bulk thermal resistance has the least opportunity to take over the domination while away from it the probability increases.

On the early and developed stages of surface condensation: competition mechanism between interfacial and condensate bulk thermal resistances

PubMed Central

Sun, Jie; Wang, Hua Sheng

2016-01-01

We use molecular dynamics simulation to investigate the early and developed stages of surface condensation. We find that the liquid-vapor and solid-liquid interfacial thermal resistances depend on the properties of solid and fluid, which are time-independent, while the condensate bulk thermal resistance depends on the condensate thickness, which is time-dependent. There exists intrinsic competition between the interfacial and condensate bulk thermal resistances in timeline and the resultant total thermal resistance determines the condensation intensity for a given vapor-solid temperature difference. We reveal the competition mechanism that the interfacial thermal resistance dominates at the onset of condensation and holds afterwards while the condensate bulk thermal resistance gradually takes over with condensate thickness growing. The weaker the solid-liquid bonding, the later the takeover occurs. This competition mechanism suggests that only when the condensate bulk thermal resistance is reduced after it takes over the domination can the condensation be effectively intensified. We propose a unified theoretical model for the thermal resistance analysis by making dropwise condensation equivalent to filmwise condensation. We further find that near a critical point (contact angle being ca. 153°) the bulk thermal resistance has the least opportunity to take over the domination while away from it the probability increases. PMID:27721397

Enhanced densification under shock compression in porous silicon

NASA Astrophysics Data System (ADS)

Lane, J. Matthew D.; Thompson, Aidan P.; Vogler, Tracy J.

2014-10-01

Under shock compression, most porous materials exhibit lower densities for a given pressure than that of a full-dense sample of the same material. However, some porous materials exhibit an anomalous, or enhanced, densification under shock compression. We demonstrate a molecular mechanism that drives this behavior. We also present evidence from atomistic simulation that silicon belongs to this anomalous class of materials. Atomistic simulations indicate that local shear strain in the neighborhood of collapsing pores nucleates a local solid-solid phase transformation even when bulk pressures are below the thermodynamic phase transformation pressure. This metastable, local, and partial, solid-solid phase transformation, which accounts for the enhanced densification in silicon, is driven by the local stress state near the void, not equilibrium thermodynamics. This mechanism may also explain the phenomenon in other covalently bonded materials.

Fabrication of single domain GdBCO bulk superconductors by a new modified TSIG technique

NASA Astrophysics Data System (ADS)

Yang, W. M.; Zhi, X.; Chen, S. L.; Wang, M.; Li, J. W.; Ma, J.; Chao, X. X.

2014-01-01

Single domain GdBCO bulk superconductors have been fabricated with new and traditional solid phases by a top seeded infiltration and growth (TSIG) process technique. In the conventional TSIG process, three types of powders, such as Gd2BaCuO5, GdBa2Cu3O7-x and Ba3Cu5O8, must be prepared, but in our new modified TSIG technique, only BaCuO2 powders are required during the fabrication of the single domain GdBCO bulk superconductors. The solid phase used in the conventional process is Gd2BaCuO5 instead of the solid phase (Gd2O3 + BaCuO2) utilized in the new process. The liquid phase used in the conventional process is a mixture of (GdBa2Cu3O7-x + Ba3Cu5O8), and the liquid phase in the new process is a mixture of (Gd2O3 + 10BaCuO2 + 6CuO). Single domain GdBCO bulk superconductors have been fabricated with the new solid and liquid phases. The levitation force of the GdBCO bulk samples fabricated by the new solid phase is 28 N, which is slightly higher than that of the samples fabricated using the conventional solid phases (26 N). The microstructure and the levitation force of the samples indicate that this new method can greatly simplify the fabrication process, introduce nanometer-sized flux centers, improve the levitation force and working efficiency, and greatly reduce the cost of fabrication of single domain GdBCO bulk superconductors by the TSIG process.

Flexible robust binder-free carbon nanotube membranes for solid state and microcapacitor application

NASA Astrophysics Data System (ADS)

Adu, Kofi; Ma, Danhao; Wang, Yuxiang; Spencer, Michael; Rajagopalan, Ramakrishnan; Wang, C.-Yu; Randall, Clive

2018-01-01

We present a liquid phase post synthesis self-assemble protocol that transforms trillions of carbon nanotubes (CNTs) in powder form into densely packed flexible, robust and binder-free macroscopic membranes with a hierarchical pore structure. We employ charge transfer engineering to spontaneously disperse the CNTs in a liquid medium. The processing protocol has limited or no impact on the intrinsic properties of the CNTs. As the thickness of the CNT membrane is increased, we observed a gradual transition from high flexibility to buckling and brittleness in the flexural properties of the membranes. The binder-free CNT membranes have bulk mass density greater than that of water (1.0 g cm-3). We correlate the mass of the CNTs in the membrane to the thickness of the membrane and obtained a bulk mass density of ˜1.11 g cm-3 ± 0.03 g cm-3. We demonstrate the use of the CNT membranes as electrode in a pristine and oxidized single/stacked solid-state capacitor as well as pristine interdigitated microcapacitor that show time constant of ˜32 ms with no degradation in performance even after 10 000 cycles. The capacitors show very good temperature dependence over a wide range of temperatures with good cycling performance up to 90 °C. The specific capacitance of the pseudocapacitive CNT electrode at room temperature was 72 F g-1 and increased to 100 F g-1 at 70 °C. The leakage current of bipolar stacked solid state capacitor was ˜100 nA cm-2 at 2.5 V when held for 72 h.

Quantum Control of a Nitrogen-Vacancy Center using Surface Acoustic Waves in the Resolved Sideband Limit

NASA Astrophysics Data System (ADS)

Golter, David; Oo, Thein; Amezcua, Maira; Wang, Hailin

Micro-electromechanical systems research is producing increasingly sophisticated tools for nanophononic applications. Such technology is well-suited for achieving chip-based, integrated acoustic control of solid-state quantum systems. We demonstrate such acoustic control in an important solid-state qubit, the diamond nitrogen-vacancy (NV) center. Using an interdigitated transducer to generate a surface acoustic wave (SAW) field in a bulk diamond, we observe phonon-assisted sidebands in the optical excitation spectrum of a single NV center. This exploits the strong strain sensitivity of the NV excited states. The mechanical frequencies far exceed the relevant optical linewidths, reaching the resolved-sideband regime. This enables us to use the SAW field for driving Rabi oscillations on the phonon-assisted optical transition. These results stimulate the further integration of SAW-based technologies with the NV center system.

Mechanically delaminated few layered MoS2 nanosheets based high performance wire type solid-state symmetric supercapacitors

NASA Astrophysics Data System (ADS)

Krishnamoorthy, Karthikeyan; Pazhamalai, Parthiban; Veerasubramani, Ganesh Kumar; Kim, Sang Jae

2016-07-01

Two dimensional nanostructures are increasingly used as electrode materials in flexible supercapacitors for portable electronic applications. Herein, we demonstrated a ball milling approach for achieving few layered molybdenum disulfide (MoS2) via exfoliation from their bulk. Physico-chemical characterizations such as X-ray diffraction, field emission scanning electron microscope, and laser Raman analyses confirmed the occurrence of exfoliated MoS2 sheets with few layers from their bulk via ball milling process. MoS2 based wire type solid state supercapacitors (WSCs) are fabricated and examined using cyclic voltammetry (CV), electrochemical impedance spectroscopy, and galvanostatic charge discharge (CD) measurements. The presence of rectangular shaped CV curves and symmetric triangular shaped CD profiles suggested the mechanism of charge storage in MoS2 WSC is due to the formation of electrochemical double layer capacitance. The MoS2 WSC device delivered a specific capacitance of 119 μF cm-1, and energy density of 8.1 nW h cm-1 with better capacitance retention of about 89.36% over 2500 cycles, which ensures the use of the ball milled MoS2 for electrochemical energy storage devices.

High-temperature supersolid of He 4 in a one-dimensional periodic potential

DOE PAGES

Olsen, Raina J.

2015-03-02

The search for robust experimental proof of supersolidity has encountered many complicating factors, such as temperature dependent changes in the mechanical properties of solid 4He which mimic the signature of superfluid flow. As a result, the physical existence and true nature of this unique state of matter are still under debate. Here we consider 4He stabilized by a one-dimensional periodic potential whose lattice spacing is similar to the length scale of the 4He- 4He interaction. We use the Bogoliubov transformation to calculate the excitation spectrum, finding that when interactions between nearest or next-nearest neighbors are attractive, there is a finitemore » positive gap in energy between the delocalized ground state and the lowest energy excitations which, under certain conditions, is significantly larger than both the melting temperature and the lambda temperature. This means that it should be possible to observe a supersolid at a high enough temperature that superfluidity in bulk liquid 4He or changes in the mechanical properties of bulk solid 4He do not obscure it. Lastly, we also discuss the properties of experimentally achievable materials which could support this type of supersolid.« less

THE RELATIONSHIP OF TOTAL DISSOLVED SOLIDS MEASUREMENTS TO BULK ELECTRICAL CONDUCTIVITY IN AN AQUIFER CONTAMINATED WITH HYDROCARBON

EPA Science Inventory

A recent conceptual model links high bulk electrical conductivities at hydrocarbon impacted sites to higher total dissolved solids (TDS) resulting from enhanced mineral weathering due to acids produced during biodegradation. In this study, we investigated the vertical distributio...

Surface-induced magnetism of the solids with impurities and vacancies

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.; Glinchuk, M. D.; Blinc, R.

2011-04-01

Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different solids. Unexpectedly we obtained that the magnetic triplet state is the ground state of the impurities and neutral vacancies in the vicinity of surface, while the nonmagnetic singlet is the ground state in the bulk, for e.g. He atom, Li+, Be++ ions, etc. The energy difference between the lowest triplet and singlet states strongly depends on the electron (hole) effective mass μ, dielectric permittivity of the solid ε2 and the distance from the surface z0. For z0=0 and defect charge ∣Z∣=2 the energy difference is more than several hundreds of Kelvins at μ=(0.5-1)me and ε2=2-10, more than several tens of Kelvins at μ=(0.1-0.2)me and ε2=5-10, and not more than several Kelvins at μ<0.1me and ε2>15 (me is the mass of a free electron). Pair interaction of the identical surface defects (two doubly charged impurities or vacancies with two electrons or holes) reveals the ferromagnetic spin state with the maximal exchange energy at the definite distance between the defects (∼5-25 nm). We estimated the critical concentration of surface defects and transition temperature of ferromagnetic long-range order appearance in the framework of percolation and mean field theories, and RKKY approach for semiconductors like ZnO. We obtained that the nonmagnetic singlet state is the lowest one for a molecule with two electrons formed by a pair of identical surface impurities (like surface hydrogen), while its next state with deep enough negative energy minimum is the magnetic triplet. The metastable magnetic triplet state appeared for such molecule at the surface indicates the possibility of metastable ortho-states of the hydrogen-like molecules, while they are absent in the bulk of material. The two series of spectral lines are expected due to the coexistence of ortho- and para-states of the molecules at the surface. We hope that obtained results could provide an alternative mechanism of the room temperature ferromagnetism observed in TiO2, HfO2, and In2O3 thin films with contribution of the oxygen vacancies. We expect that both anion and cation vacancies near the flat surface act as magnetic defects because of their triplet ground state and Hund's rule. The theoretical forecasts are waiting for experimental justification allowing for the number of the defects in the vicinity of surface is much larger than in the bulk of as-grown samples.

Biredox ionic liquids with solid-like redox density in the liquid state for high-energy supercapacitors.

PubMed

Mourad, Eléonore; Coustan, Laura; Lannelongue, Pierre; Zigah, Dodzi; Mehdi, Ahmad; Vioux, André; Freunberger, Stefan A; Favier, Frédéric; Fontaine, Olivier

2017-04-01

Kinetics of electrochemical reactions are several orders of magnitude slower in solids than in liquids as a result of the much lower ion diffusivity. Yet, the solid state maximizes the density of redox species, which is at least two orders of magnitude lower in liquids because of solubility limitations. With regard to electrochemical energy storage devices, this leads to high-energy batteries with limited power and high-power supercapacitors with a well-known energy deficiency. For such devices the ideal system should endow the liquid state with a density of redox species close to the solid state. Here we report an approach based on biredox ionic liquids to achieve bulk-like redox density at liquid-like fast kinetics. The cation and anion of these biredox ionic liquids bear moieties that undergo very fast reversible redox reactions. As a first demonstration of their potential for high-capacity/high-rate charge storage, we used them in redox supercapacitors. These ionic liquids are able to decouple charge storage from an ion-accessible electrode surface, by storing significant charge in the pores of the electrodes, to minimize self-discharge and leakage current as a result of retaining the redox species in the pores, and to raise working voltage due to their wide electrochemical window.

PHOTONICS AND NANOTECHNOLOGY Laser generation of nanostructures on the surface and in the bulk of solids

NASA Astrophysics Data System (ADS)

Bityurin, N. M.

2010-12-01

This paper considers nanostructuring of solid surfaces by nano-optical techniques, primarily by laser particle nanolithography. Threshold processes are examined that can be used for laser structuring of solid surfaces, with particular attention to laser swelling of materials. Fundamental spatial resolution issues in three-dimensional (3D) laser nanostructuring are analysed with application to laser nanopolymerisation and 3D optical information recording. The formation of nanostructures in the bulk of solids due to their structural instability under irradiation is exemplified by photoinduced formation of nanocomposites.

Electro-convective versus electroosmotic instability in concentration polarization.

PubMed

Rubinstein, Isaak; Zaltzman, Boris

2007-10-31

Electro-convection is reviewed as a mechanism of mixing in the diffusion layer of a strong electrolyte adjacent to a charge-selective solid, such as an ion exchange (electrodialysis) membrane or an electrode. Two types of electro-convection in strong electrolytes may be distinguished: bulk electro-convection, due to the action of the electric field upon the residual space charge of a quasi-electro-neutral bulk solution, and convection induced by electroosmotic slip, due to electric forces acting in the thin electric double layer of either quasi-equilibrium or non-equilibrium type near the solid/liquid interface. According to recent studies, the latter appears to be the likely source of mixing in the diffusion layer, leading to 'over-limiting' conductance in electrodialysis. Electro-convection near a planar uniform charge selective solid/liquid interface sets on as a result of hydrodynamic instability of one-dimensional steady state electric conduction through such an interface. We compare the results of linear stability analysis obtained for instabilities of this kind appearing in the full electro-convective and limiting non-equilibrium electroosmotic formulations. The short- and long-wave aspects of these instabilities are discussed along with the wave number selection principles.

End-Member Formulation of Solid Solutions and Reactive Transport

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

Lichtner, Peter C.

2015-09-01

A model for incorporating solid solutions into reactive transport equations is presented based on an end-member representation. Reactive transport equations are solved directly for the composition and bulk concentration of the solid solution. Reactions of a solid solution with an aqueous solution are formulated in terms of an overall stoichiometric reaction corresponding to a time-varying composition and exchange reactions, equivalent to reaction end-members. Reaction rates are treated kinetically using a transition state rate law for the overall reaction and a pseudo-kinetic rate law for exchange reactions. The composition of the solid solution at the onset of precipitation is assumed tomore » correspond to the least soluble composition, equivalent to the composition at equilibrium. The stoichiometric saturation determines if the solid solution is super-saturated with respect to the aqueous solution. The method is implemented for a simple prototype batch reactor using Mathematica for a binary solid solution. Finally, the sensitivity of the results on the kinetic rate constant for a binary solid solution is investigated for reaction of an initially stoichiometric solid phase with an undersaturated aqueous solution.« less

Investigation on charge transfer bands of Ce 4+ in Sr 2CeO 4 blue phosphor

NASA Astrophysics Data System (ADS)

Li, Ling; Zhou, Shihong; Zhang, Siyuan

2008-03-01

Bulk and nano-materials Sr2CeO4 were prepared by solid-state reaction and sol-gel technique, respectively. Photoluminescence shows that luminescence has the characteristic of a ligand-to-metal charge transfer (CT) emission. Compared with bulk Sr2CeO4, the nano-material exhibits stronger emission intensity, longer decay time, and higher CT excitation energy. Three CT excitation peaks were observed in both bulk and nano samples. Based on the theoretical calculations of the average energy gap of the chemical bond using the dielectric theory of complex crystal, the highest and the lowest energy CT bands were assigned to the transitions O1 → Ce4+ and O2 → Ce4+, respectively. The middle bands were due to the superposition of the transitions Ce-O1 and Ce-O2.

A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2016-01-13

Melting in finite-sized materials differs in two ways from the solid-liquid phase transition in bulk systems. First, there is an inherent scaling of the melting temperature below that of the bulk, known as melting point depression. Second, at small sizes changes in melting temperature become nonmonotonic and show a size-dependence that is sensitive to the structure of the particle. Melting temperatures that exceed those of the bulk material have been shown to occur for a very limited range of nanoclusters, including gallium, but have still never been ascribed a convincing physical explanation. Here, we analyze the structure of the liquid phase in gallium clusters based on molecular dynamics simulations that reproduce the greater-than-bulk melting behavior observed in experiments. We observe persistent nonspherical shape distortion indicating a stabilization of the surface, which invalidates the paradigm of melting point depression. This shape distortion suggests that the surface acts as a constraint on the liquid state that lowers its entropy relative to that of the bulk liquid and thus raises the melting temperature.

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

Das, Chandan K.; Singh, Jayant K., E-mail: jayantks@iitk.ac.in

Three-stage pseudo-supercritical transformation path and multiple-histogram reweighting technique are employed for the determination of solid-liquid coexistence of the Lennard-Jones (12-6) fluid, in a structureless cylindrical pore of radius, R, ranging from 4 to 20 molecular diameters. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid and liquid phases under confinement via one or more intermediate states without any first order phase transition among them. The thermodynamic melting temperature, T{sub m}, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores.more » However, T{sub m} for almost all pore sizes is less than the bulk case, which is contrary to the behavior seen for the slit pore. The oscillation in T{sub m} decays at around pore radius R = 8, and beyond that shift in the melting temperature with respect to the bulk case is in line with the prediction of the Gibbs-Thomson equation.« less

Accelerating CR-39 Track Detector Processing by Utilizing UV

NASA Astrophysics Data System (ADS)

Sparling, Jonathan; Padalino, Stephen; McLean, James; Sangster, Craig; Regan, Sean

2017-10-01

The use of CR-39 plastic as a Solid State Nuclear Track Detector is an effective technique for obtaining data in high energy particle experiments including inertial confinement fusion. To reveal particle tracks after irradiation, CR-39 is chemically etched in NaOH at 80°C, producing micron-scale signal pits at the nuclear track sites. It has been shown that illuminating CR-39 with UV light prior to etching increases bulk and track etch rates, especially when combined with elevated temperature. Spectroscopic analysis for amorphous solids has helped identify which UV wavelengths are most effective at enhancing etch rates. Absorption peaks found in the near infrared range provide for efficient sample heating, and may allow targeting cooperative IR-UV chemistry. Avoiding UV induced noise can be achieved through variations in absorption depths with wavelength. Vacuum drying and water absorption tests allow measurement of the resulting variation of bulk etch rate with depth. Funded in part by the NSF and an Department of Energy Grant through the Lab of Laser Energetics.

Influence of Sm2O3 microalloying and Yb contamination on Y211 particles coarsening and superconducting properties of IG YBCO bulk superconductors

NASA Astrophysics Data System (ADS)

Vojtkova, L.; Diko, P.; Kovac, J.; Vojtko, M.

2018-06-01

Single grain YBa2Cu3O7‑x (YBCO or Y123) bulk superconductors were produced by an infiltration growth process. The solid phase precursor was prepared by solid state synthesis from Y2O3 + BaCuO2 powders. The influence of the addition of Sm2O3 and YB contamination from the substrate on the microstructure and superconducting properties was analyzed. The dependences of Yb concentration on the distance from the bottom of the samples measured by energy dispersive spectroscopy microanalysis used in conjunction with scanning electron microscopy confirmed the contamination of the samples during the melting stage of the sample preparation. It is shown that the addition of Sm in low concentration and its combination with Yb from the substrate modify the coarsening of the Y211 particles as well as lead to the appearance of a secondary peak effect in the field dependences of the critical current density.

Elucidation of the surface characteristics and electrochemistry of high-performance LiNiO 2

DOE PAGES

Xu, Jing; Lin, Feng; Nordlund, Dennis; ...

2016-02-25

Phase pure LiNiO 2 was prepared using a solid-state method and the optimal synthesis conditions led to a remarkably high capacity of 200 mA h g $-$1 with excellent retention. The combination of bulk and surface characterization elucidated an essential role of the excess Li in phase formation during synthesis and the subsequent electrochemical performance.

First-principles study of the Kondo physics of a single Pu impurity in a Th host

DOE PAGES

Zhu, Jian -Xin; Albers, R. C.; Haule, K.; ...

2015-04-23

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties, which are indicative of a very strongly correlated state, are related to its special position in the periodic table, which is at the boundary between the light actinides that have itinerant 5f electrons and the heavy actinides that have localized 5f electrons. As a foundational study to probe the role of local electronic correlations in Pu, we use the local-density approximation together with a continuous-time quantummore » Monte Carlo simulation to investigate the electronic structure of a single Pu atom that is either substitutionally embedded in the bulk and or adsorbed on the surface of a Th host. This is a simpler case than the solid phases of Pu metal. With the Pu impurity atom we have found a Kondo resonance peak, which is an important signature of electronic correlations, in the local density of states around the Fermi energy. We show that the peak width of this resonance is narrower for Pu atoms at the surface of Th than for those in the bulk due to a weakened Pu - 5f hybridization with the ligands at the surface.« less

75 FR 34573 - Bulk Solid Hazardous Materials: Harmonization With the International Maritime Solid Bulk Cargoes...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-17

... example, ammonium nitrate fertilizer and ferrosilicon. The term PDM is functionally equivalent to term... the same as for ammonium nitrate fertilizer, UN 2067. c. Four comments opposed the classification of... limitations for ammonium nitrate fertilizer should be ensured by monitoring and controlling temperature at the...

75 FR 64585 - Bulk Solid Hazardous Materials: Harmonization With the International Maritime Solid Bulk Cargoes...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-19

... Purpose. 148.205 Ammonium nitrate and ammonium nitrate fertilizers. 148.220 Ammonium nitrate-phosphate fertilizers. 148.225 Calcined pyrites (pyritic ash, fly ash). 148.227 Calcium nitrate fertilizers. 148.230... tankage fertilizer. 148.325 Wood chips; wood pellets; wood pulp pellets. 148.330 Zinc ashes; zinc dross...

Thermally-induced solid state transformation of β‐Fe{sub 2}O{sub 3} nanoparticles in various atmospheres

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

Malina, Ondrej, E-mail: ondrej.malina@upol.cz; Kaslik, Josef, E-mail: ondrej.malina@upol.cz; Tucek, Jiri, E-mail: ondrej.malina@upol.cz

2014-10-27

To date, iron oxides have become one of the most studied nanomaterials due to their interesting and aaplication appealing physical, chemical, and biological properties in comparison with their bulk counterparts. In general, four forms of iron(III) oxide can be distinguished depending on their crystallographic and magnetic properties. In this work, one of the rare phases of iron(III) oxide, β‐Fe{sub 2}O{sub 3}, prepared by the solid state reaction was explored for the thermal transformations in various ambient atmospheres, including O{sub 2}, N{sub 2}, and CO{sub 2} atmospheres. The thermally treated products were investigated employing X-ray powder diffraction and {sup 57}Fe Mössbauermore » spectroscopy.« less

Li Distribution Heterogeneity in Solid Electrolyte Li10GeP2S12 upon Electrochemical Cycling Probed by 7Li MRI.

PubMed

Chien, Po-Hsiu; Feng, Xuyong; Tang, Mingxue; Rosenberg, Jens T; O'Neill, Sean; Zheng, Jin; Grant, Samuel C; Hu, Yan-Yan

2018-04-19

All-solid-state rechargeable batteries embody the promise for high energy density, increased stability, and improved safety. However, their success is impeded by high resistance for mass and charge transfer at electrode-electrolyte interfaces. Li deficiency has been proposed as a major culprit for interfacial resistance, yet experimental evidence is elusive due to the challenges associated with noninvasively probing the Li distribution in solid electrolytes. In this Letter, three-dimensional 7 Li magnetic resonance imaging (MRI) is employed to examine Li distribution homogeneity in solid electrolyte Li 10 GeP 2 S 12 within symmetric Li/Li 10 GeP 2 S 12 /Li batteries. 7 Li MRI and the derived histograms reveal Li depletion from the electrode-electrolyte interfaces and increased heterogeneity of Li distribution upon electrochemical cycling. Significant Li loss at interfaces is mitigated via facile modification with a poly(ethylene oxide)/bis(trifluoromethane)sulfonimide Li salt thin film. This study demonstrates a powerful tool for noninvasively monitoring the Li distribution at the interfaces and in the bulk of all-solid-state batteries as well as a convenient strategy for improving interfacial stability.

Laser interferometric studies of thermal effects of diode-pumped solid state lasing medium

NASA Astrophysics Data System (ADS)

Peng, Xiaoyuan; Asundi, Anand K.; Xu, Lei; Chen, Yihong; Xiong, Zhengjun; Lim, Gnian Cher

2000-04-01

Thermal effects dramatically influence the laser performance of diode-pumped solid state lasers (DPSSL). There are three factors accounting for thermal effects in diode-pumped laser medium: the change of the refractive index due to temperature gradient, the change of the refractive index due to thermal stress, and the change of the physical length due to thermal expansion (end effect), in which the first two effects can be called as thermal parts. A laser interferometer is proposed to measure both the bulk and physical messages of solid-state lasing medium. There are two advantages of the laser interferometry to determine the thermal lensing effect. One is that it allows separating the average thermal lens into thermal parts and end effect. Another is that the laser interferometry provides a non- invasive, full field, high-resolution means of diagnosing such effects by measuring the optical path difference induced by thermal loading in a lasing crystal reliable without disturbing the normal working conditions of the DPSS laser. Relevant measurement results are presented in this paper.

Amorphous lithium lanthanum titanate for solid-state microbatteries

DOE PAGES

Lee, Jungwoo Z.; Wang, Ziying; Xin, Huolin L.; ...

2016-12-16

Lithium lanthanum titanate (LLTO) is a promising solid state electrolyte for solid state batteries due to its demonstrated high bulk ionic conductivity. However, crystalline LLTO has a relatively low grain boundary conductivity, limiting the overall material conductivity. In this work, we investigate amorphous LLTO (a-LLTO) thin films grown by pulsed laser deposition (PLD). By controlling the background pressure and temperature we are able to optimize the ionic conductivity to 3 × 10 –4 S/cm and electronic conductivity to 5 × 10 –11 S/cm. XRD, TEM, and STEM/EELS analysis confirm that the films are amorphous and indicate that oxygen background gasmore » is necessary during the PLD process to decrease the oxygen vacancy concentration, decreasing the electrical conductivity. Amorphous LLTO is deposited onto high voltage LiNi 0.5Mn 1.5O 4 (LNMO) spinel cathode thin films and cycled up to 4.8 V vs. Li showing excellent capacity retention. Finally, these results demonstrate that a-LLTO has the potential to be integrated into high voltage thin film batteries.« less

Chirality-dependent friction of bulk molecular solids.

PubMed

Yang, Dian; Cohen, Adam E

2014-08-26

We show that the solid-solid friction between bulk chiral molecular solids can depend on the relative chirality of the two materials. In menthol and 1-phenyl-1-butanol, heterochiral friction is smaller than homochiral friction, while in ibuprofen, heterochiral friction is larger. Chiral asymmetries in the coefficient of sliding friction vary with temperature and can be as large as 30%. In the three compounds tested, the sign of the difference between heterochiral and homochiral friction correlated with the sign of the difference in melting point between racemate (compound or conglomerate) and pure enantiomer. Menthol and ibuprofen each form a stable racemic compound, while 1-phenyl-1-butanol forms a racemic conglomerate. Thus, a difference between heterochiral and homochiral friction does not require the formation of a stable interfacial racemic compound. Measurements of chirality-dependent friction provide a unique means to distinguish the role of short-range intermolecular forces from all other sources of dissipation in the friction of bulk molecular solids.

Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 - x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes

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

Lee, Yueh-Lin; Duan, Yuhua; Morgan, Dane

In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La 1-xSr xMnO 3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., Lamore » $$x\\atop{A}$$) V A"' of a V A"' -V B"' cluster, where La$$x\\atop{A}$$, V A"' and V B"' are La 3+, A-site vacancy, and B-site vacancy in bulk LSM, respectively, and V A"' -V B"' is the first nearest-neighbor V A"' and V B"' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$$x\\atop{A}$$ hop into a V A"'. This decrease in the cation migration barrier is attributed to the presence of the V B"' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.« less

Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 - x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes

DOE PAGES

Lee, Yueh-Lin; Duan, Yuhua; Morgan, Dane; ...

2017-10-04

In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La 1-xSr xMnO 3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., Lamore » $$x\\atop{A}$$) V A"' of a V A"' -V B"' cluster, where La$$x\\atop{A}$$, V A"' and V B"' are La 3+, A-site vacancy, and B-site vacancy in bulk LSM, respectively, and V A"' -V B"' is the first nearest-neighbor V A"' and V B"' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$$x\\atop{A}$$ hop into a V A"'. This decrease in the cation migration barrier is attributed to the presence of the V B"' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.« less

A model for the influence of pressure on the bulk modulus and the influence of temperature on the solidification pressure for liquid lubricants

NASA Technical Reports Server (NTRS)

Jacobson, B. O.; Vinet, P.

1986-01-01

Two pressure chambers, for compression experiments with liquids from zero to 2.2 GPa pressure, are described. The experimentally measured compressions are then compared to theoretical values given by an isothermal model of equation of state recently introduced for solids. The model describes the pressure and bulk modulus as a function of compression for different types of lubricants with a very high accuracy up to the pressure limit of the high pressure chamber used (2.2 GPa). In addition the influence of temperature on static solidification pressure was found to be a simple function of the thermal expansion of the fluid.

Unraveling the electrolyte properties of Na3SbS4 through computation and experiment

NASA Astrophysics Data System (ADS)

Rush, Larry E.; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state sodium electrolytes are expected to improve next-generation batteries on the basis of favorable energy density and reduced cost. Na3SbS4 represents a new solid-state ion conductor with high ionic conductivities in the mS/cm range. Here, we explore the tetragonal phase of Na3SbS4 and its interface with metallic sodium anode using a combination of experiments and first-principles calculations. The computed Na-ion vacancy migration energies of 0.1 eV are smaller than the value inferred from experiment, suggesting that grain boundaries or other factors dominate the experimental systems. Analysis of symmetric cells of the electrolyte—Na/Na 3SbS4/Na —show that a conductive solid electrolyte interphase forms. Computer simulations infer that the interface is likely to be related to Na3SbS3 , involving the conversion of the tetrahedral SbS43 - ions of the bulk electrolyte into trigonal pyramidal SbS33 - ions at the interface.

Operando Solid-State NMR Observation of Solvent-Mediated Adsorption-Reaction of Carbohydrates in Zeolites

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

Qi, Long; Alamillo, Ricardo; Elliott, William A.

Liquid-phase processing of molecules using heterogeneous catalysts – an important strategy for obtaining renewable chemicals sustainably from biomass – involves reactions that occur at solid-liquid interfaces. In glucose isomerization catalyzed by basic faujasite zeolites, the catalytic activity depends strongly on the solvent composition: initially, it declines precipitously when water is mixed with a small amount of the organic co-solvent γ-valerolactone (GVL), then recovers as the GVL content increases. Using solid-state 13C NMR spectroscopy, we observed glucose isomers located inside the zeolite pores directly, and followed their transformations into fructose and mannose in real time. At low GVL concentrations, glucose ismore » depleted in the zeolite pores relative to the liquid phase, while higher GVL concentrations in solution drive glucose inside the pores, resulting in up to a 32 enhancement in the local glucose concentration. Although their populations exchange rapidly, molecules present at the reactive interface experience a significantly different environment from the bulk solution.« less

Concentration Dependent Physical Properties of Ge1-xSnx Solid Solution

NASA Astrophysics Data System (ADS)

Jivani, A. R.; Jani, A. R.

2011-12-01

Our own proposed potential is used to investigate few physical properties like total energy, bulk modulus, pressure derivative of bulk modulus, elastic constants, pressure derivative of elastic constants, Poisson's ratio and Young's modulus of Ge1-xSnx solid solution with x is atomic concentration of α-Sn. The potential combines linear plus quadratic types of electron-ion interaction. First time screening function proposed by Sarkar et al is used to investigate the properties of the Ge-Sn solid solution system.

Process parameters, orientation, and functional properties of melt-processed bulk Y-Ba-Cu-O superconductors

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

Zakharchenko, I.V.; Terryll, K.M.; Rao, K.V.

1995-03-01

This study compared the microstructure, texturing, and functional properties (critical currents) of YBa{sub 2}Cu{sub 3}O{sub 7{minus}x}-based bulk pellets that were prepared by the quench-melt-growth-process (QMGP), melt-textured growth (MTG), and conventional solid-state reaction (SSR) approaches. Using two X-ray diffraction (XRD) methods, {theta}-2{theta}, and rocking curves, the authors found that the individual grains of two melt-processed pellets exhibited remarkable preferred orientational alignment (best rocking curve width = 3.2{degree}). However, the direction of the preferred orientation among the grains was random. Among the three types of bulk materials studied, the QMGP sample was found to have the best J{sub c} values, {approx} 4,500more » A/cm{sup 2} at 77 K in a field of 2 kG, as determined from SQUID magnetic data.« less

Fabrication of Fe1.1Se0.5Te0.5 bulk by a high energy ball milling technique

NASA Astrophysics Data System (ADS)

Liu, Jixing; Li, Chengshan; Zhang, Shengnan; Feng, Jianqing; Zhang, Pingxiang; Zhou, Lian

2017-11-01

Fe1.1Se0.5Te0.5 superconducting bulks were successfully synthesized by a high energy ball milling (HEBM) aided sintering technique. Two advantages of this new technique have been revealed compared with traditional solid state sintering method. One is greatly increased the density of sintered bulks. It is because the precursor powders with β-Fe(Se, Te) and δ-Fe(Se, Te) were obtained directly by the HEBM process and without formation of liquid Se (and Te), which could avoid the huge volume expansion. The other is the obvious decrease of sintering temperature and dwell time due to the effective shortened length of diffusion paths. The superconducting critical temperature Tc of 14.2 K in our sample is comparable with those in previous reports, and further optimization of chemical composition is on the way.

Toward practical all-solid-state lithium-ion batteries with high energy density and safety: Comparative study for electrodes fabricated by dry- and slurry-mixing processes

NASA Astrophysics Data System (ADS)

Nam, Young Jin; Oh, Dae Yang; Jung, Sung Hoo; Jung, Yoon Seok

2018-01-01

Owing to their potential for greater safety, higher energy density, and scalable fabrication, bulk-type all-solid-state lithium-ion batteries (ASLBs) employing deformable sulfide superionic conductors are considered highly promising for applications in battery electric vehicles. While fabrication of sheet-type electrodes is imperative from the practical point of view, reports on relevant research are scarce. This might be attributable to issues that complicate the slurry-based fabrication process and/or issues with ionic contacts and percolation. In this work, we systematically investigate the electrochemical performance of conventional dry-mixed electrodes and wet-slurry fabricated electrodes for ASLBs, by varying the different fractions of solid electrolytes and the mass loading. This information calls for a need to develop well-designed electrodes with better ionic contacts and to improve the ionic conductivity of solid electrolytes. As a scalable proof-of-concept to achieve better ionic contacts, a premixing process for active materials and solid electrolytes is demonstrated to significantly improve electrochemical performance. Pouch-type 80 × 60 mm2 all-solid-state LiNi0·6Co0·2Mn0·2O2/graphite full-cells fabricated by the slurry process show high cell-based energy density (184 W h kg-1 and 432 W h L-1). For the first time, their excellent safety is also demonstrated by simple tests (cutting with scissors and heating at 110 °C).

Enhanced densification under shock compression in porous silicon

DOE PAGES

Lane, J. Matthew; Thompson, Aidan Patrick; Vogler, Tracy

2014-10-27

Under shock compression, most porous materials exhibit lower densities for a given pressure than that of a full-dense sample of the same material. However, some porous materials exhibit an anomalous, or enhanced, densification under shock compression. The mechanism driving this behavior was not completely determined. We present evidence from atomistic simulation that pure silicon belongs to this anomalous class of materials and demonstrate the associated mechanisms responsible for the effect in porous silicon. Atomistic response indicates that local shear strain in the neighborhood of collapsing pores catalyzes a local solid-solid phase transformation even when bulk pressures are below the thermodynamicmore » phase transformation pressure. This metastable, local, and partial, solid-solid phase transformation, which accounts for the enhanced densification in silicon, is driven by the local stress state near the void, not equilibrium thermodynamics. This mechanism may also explain the phenomenon in other covalently bonded materials.« less

Solid State Research

DTIC Science & Technology

1985-08-15

Hz. The high-speed performance is consis- tent with the low stage delay observed in the ring-oscillator measurements , and the low - frequency ...Phase-Locked Loop 41 5-10 Phase-Locked-Loop Output Spectrum . Note that a 10-kHz Measure - ment Bandwidth Is Used. 42 5-11 Phase Error Response to an...the niobium. Reflections of bulk acoustic waves from optically generated holograms in Fe-doped LiNb03 have been observed and measured . Holographic

New chemistry of transition metal oxyhydrides

PubMed Central

Kobayashi, Yoji; Hernandez, Olivier; Tassel, Cédric; Kageyama, Hiroshi

2017-01-01

Abstract In this review we describe recent advances in transition metal oxyhydride chemistry obtained by topochemical routes, such as low temperature reduction with metal hydrides, or high-pressure solid-state reactions. Besides the crystal chemistry, magnetic and transport properties of the bulk powder and epitaxial thin film samples, the remarkable lability of the hydride anion is particularly highlighted as a new strategy to discover unprecedented mixed anion materials. PMID:29383042

Attosecond transient absorption instrumentation for thin film materials: Phase transitions, heat dissipation, signal stabilization, timing correction, and rapid sample rotation.

PubMed

Jager, Marieke F; Ott, Christian; Kaplan, Christopher J; Kraus, Peter M; Neumark, Daniel M; Leone, Stephen R

2018-01-01

We present an extreme ultraviolet (XUV) transient absorption apparatus tailored to attosecond and femtosecond measurements on bulk solid-state thin-film samples, specifically when the sample dynamics are sensitive to heating effects. The setup combines methodology for stabilizing sub-femtosecond time-resolution measurements over 48 h and techniques for mitigating heat buildup in temperature-dependent samples. Single-point beam stabilization in pump and probe arms and periodic time-zero reference measurements are described for accurate timing and stabilization. A hollow-shaft motor configuration for rapid sample rotation, raster scanning capability, and additional diagnostics are described for heat mitigation. Heat transfer simulations performed using a finite element analysis allow comparison of sample rotation and traditional raster scanning techniques for 100 Hz pulsed laser measurements on vanadium dioxide, a material that undergoes an insulator-to-metal transition at a modest temperature of 340 K. Experimental results are presented confirming that the vanadium dioxide (VO 2 ) sample cannot cool below its phase transition temperature between laser pulses without rapid rotation, in agreement with the simulations. The findings indicate the stringent conditions required to perform rigorous broadband XUV time-resolved absorption measurements on bulk solid-state samples, particularly those with temperature sensitivity, and elucidate a clear methodology to perform them.

Attosecond transient absorption instrumentation for thin film materials: Phase transitions, heat dissipation, signal stabilization, timing correction, and rapid sample rotation

NASA Astrophysics Data System (ADS)

Jager, Marieke F.; Ott, Christian; Kaplan, Christopher J.; Kraus, Peter M.; Neumark, Daniel M.; Leone, Stephen R.

2018-01-01

We present an extreme ultraviolet (XUV) transient absorption apparatus tailored to attosecond and femtosecond measurements on bulk solid-state thin-film samples, specifically when the sample dynamics are sensitive to heating effects. The setup combines methodology for stabilizing sub-femtosecond time-resolution measurements over 48 h and techniques for mitigating heat buildup in temperature-dependent samples. Single-point beam stabilization in pump and probe arms and periodic time-zero reference measurements are described for accurate timing and stabilization. A hollow-shaft motor configuration for rapid sample rotation, raster scanning capability, and additional diagnostics are described for heat mitigation. Heat transfer simulations performed using a finite element analysis allow comparison of sample rotation and traditional raster scanning techniques for 100 Hz pulsed laser measurements on vanadium dioxide, a material that undergoes an insulator-to-metal transition at a modest temperature of 340 K. Experimental results are presented confirming that the vanadium dioxide (VO2) sample cannot cool below its phase transition temperature between laser pulses without rapid rotation, in agreement with the simulations. The findings indicate the stringent conditions required to perform rigorous broadband XUV time-resolved absorption measurements on bulk solid-state samples, particularly those with temperature sensitivity, and elucidate a clear methodology to perform them.

46 CFR 97.12-3 - Guidance for the master.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 4 2013-10-01 2013-10-01 false Guidance for the master. 97.12-3 Section 97.12-3... OPERATIONS Bulk Solid Cargoes § 97.12-3 Guidance for the master. (a) The owner or operator of a vessel must provide the master with safe loading and stowage information for each bulk solid cargo that vessel will...

46 CFR 97.12-3 - Guidance for the master.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 4 2012-10-01 2012-10-01 false Guidance for the master. 97.12-3 Section 97.12-3... OPERATIONS Bulk Solid Cargoes § 97.12-3 Guidance for the master. (a) The owner or operator of a vessel must provide the master with safe loading and stowage information for each bulk solid cargo that vessel will...

46 CFR 97.12-3 - Guidance for the master.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 4 2011-10-01 2011-10-01 false Guidance for the master. 97.12-3 Section 97.12-3... OPERATIONS Bulk Solid Cargoes § 97.12-3 Guidance for the master. (a) The owner or operator of a vessel must provide the master with safe loading and stowage information for each bulk solid cargo that vessel will...

46 CFR 97.12-3 - Guidance for the master.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 4 2014-10-01 2014-10-01 false Guidance for the master. 97.12-3 Section 97.12-3... OPERATIONS Bulk Solid Cargoes § 97.12-3 Guidance for the master. (a) The owner or operator of a vessel must provide the master with safe loading and stowage information for each bulk solid cargo that vessel will...

An original method to evaluate the transport parameters and reconstruct the electric field in solid-state photodetectors

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

Santi, A.; Piacentini, G.; Zanichelli, M.

2014-05-12

A method for reconstructing the spatial profile of the electric field along the thickness of a generic bulk solid-state photodetector is proposed. Furthermore, the mobility and lifetime of both electrons and holes can be evaluated contextually. The method is based on a procedure of minimization built up from current transient profiles induced by laser pulses in a planar detector at different applied voltages. The procedure was tested in CdTe planar detectors for X- and Gamma rays. The devices were measured in a single-carrier transport configuration by impinging laser light on the sample cathode. This method could be suitable for manymore » other devices provided that they are made of materials with sufficiently high resistivity, i.e., with a sufficiently low density of intrinsic carriers.« less

Spontaneous Generation of Chirality in Simple Diaryl Ethers.

PubMed

Lennartson, Anders; Hedström, Anna; Håkansson, Mikael

2015-07-01

We studied the spontaneous formation of chiral crystals of four diaryl ethers, 3-phenoxybenzaldehyde, 1; 1,3-dimethyl-2-phenoxybenzene, 2; di(4-aminophenyl) ether, 3; and di(p-tolyl) ether, 4. Compounds 1, 3, and 4 form conformationally chiral molecules in the solid state, while the chirality of 2 arises from the formation of supramolecular helices. Compound 1 is a liquid at ambient temperature, but 2-4 are crystalline, and solid-state CD-spectroscopy showed that they could be obtained as optically active bulk samples. It should be noted that the optical activity arise upon crystallization, and no optically active precursors were used. Indeed, even commercial samples of 3 and 4 were found to be optically active, giving evidence for the ease at which total spontaneous resolution may occur in certain systems. © 2015 Wiley Periodicals, Inc.

Adsorption onto Mesoporous Silica Using Supercritical Fluid Technology Improves Dissolution Rate of Carbamazepine-a Poorly Soluble Compound.

PubMed

Gandhi, Aditya V; Thipsay, Priyanka; Kirthivasan, Bharat; Squillante, Emilio

2017-11-01

The purpose of this research was to design and characterize an immediate-release formulation of carbamazepine (CBZ), a poorly soluble anti-epileptic drug, using a porous silica carrier. Carbon dioxide in its supercritical state (2000 psi, 30-35°C) was used as an anti-solvent to precipitate CBZ onto two particle size variants of silica. Adsorption isotherms were used as a pre-formulation strategy to select optimum ratios of silica and CBZ. The obtained drug-silica formulations were characterized by dissolution studies, differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), and scanning electron microscopy (SEM). This formulation strategy resulted in a 2.4-fold improvement in dissolution rate when compared to pure drug after 30 min of dissolution testing. PXRD and DSC confirmed the amorphous nature of CBZ in the formulations as well as the differences in polymorphic forms of commercial and supercritical fluid-processed CBZ. Additionally, solid-state NMR spectroscopy showed that the spin-lattice relaxation time for bulk drug (without silica) was ∼7.5 times greater than that for silica-confined CBZ, implying that when CBZ was adsorbed onto mesoporous silica, it is structurally disordered and had higher structural mobility, a characteristic of amorphous solids. The mesoporous silica matrix prevented CBZ crystal growth by imposing spatial constraint on CBZ nuclei and hence resulted in faster dissolution compared to bulk solid drug. Adsorption onto mesoporous silica using supercritical fluid technology may be used as a novel formulation strategy for amorphization of poorly soluble compounds, in turn improving their dissolution rate.

Liquid-solid joining of bulk metallic glasses

NASA Astrophysics Data System (ADS)

Huang, Yongjiang; Xue, Peng; Guo, Shu; Wu, Yang; Cheng, Xiang; Fan, Hongbo; Ning, Zhiliang; Cao, Fuyang; Xing, Dawei; Sun, Jianfei; Liaw, Peter K.

2016-07-01

Here, we successfully welded two bulk metallic glass (BMG) materials, Zr51Ti5Ni10Cu25Al9 and Zr50.7Cu28Ni9Al12.3 (at. %), using a liquid-solid joining process. An atomic-scale metallurgical bonding between two BMGs can be achieved. The interface has a transition layer of ~50 μm thick. The liquid-solid joining of BMGs can shed more insights on overcoming their size limitation resulting from their limited glass-forming ability and then promoting their applications in structural components.

Liquid-solid joining of bulk metallic glasses

PubMed Central

Huang, Yongjiang; Xue, Peng; Guo, Shu; Wu, Yang; Cheng, Xiang; Fan, Hongbo; Ning, Zhiliang; Cao, Fuyang; Xing, Dawei; Sun, Jianfei; Liaw, Peter K.

2016-01-01

Here, we successfully welded two bulk metallic glass (BMG) materials, Zr51Ti5Ni10Cu25Al9 and Zr50.7Cu28Ni9Al12.3 (at. %), using a liquid-solid joining process. An atomic-scale metallurgical bonding between two BMGs can be achieved. The interface has a transition layer of ~50 μm thick. The liquid-solid joining of BMGs can shed more insights on overcoming their size limitation resulting from their limited glass-forming ability and then promoting their applications in structural components. PMID:27471073

Liquid-solid joining of bulk metallic glasses.

PubMed

Huang, Yongjiang; Xue, Peng; Guo, Shu; Wu, Yang; Cheng, Xiang; Fan, Hongbo; Ning, Zhiliang; Cao, Fuyang; Xing, Dawei; Sun, Jianfei; Liaw, Peter K

2016-07-29

Here, we successfully welded two bulk metallic glass (BMG) materials, Zr51Ti5Ni10Cu25Al9 and Zr50.7Cu28Ni9Al12.3 (at. %), using a liquid-solid joining process. An atomic-scale metallurgical bonding between two BMGs can be achieved. The interface has a transition layer of ~50 μm thick. The liquid-solid joining of BMGs can shed more insights on overcoming their size limitation resulting from their limited glass-forming ability and then promoting their applications in structural components.

Liquid-solid joining of bulk metallic glasses

DOE PAGES

Huang, Yongjiang; Xue, Peng; Guo, Shu; ...

2016-07-29

Here, we successfully welded two bulk metallic glass (BMG) materials, Zr 51Ti 5Ni 10Cu 25Al 9 and Zr 50.7Cu 28Ni 9Al 12.3 (at. %), using a liquid-solid joining process. An atomic-scale metallurgical bonding between two BMGs can be achieved. The interface has a transition layer of ~50 μm thick. In conclusion, the liquid-solid joining of BMGs can shed more insights on overcoming their size limitation resulting from their limited glass-forming ability and then promoting their applications in structural components.

Bound acoustic modes in the radiation continuum in isotropic layered systems without periodic structures

NASA Astrophysics Data System (ADS)

Maznev, A. A.; Every, A. G.

2018-01-01

We study the existence of guided acoustic modes in layered structures whose phase velocity is higher than that of bulk waves in a solid substrate or an adjacent fluid half space, which belong to the class of bound states in the radiation continuum (BICs). We demonstrate that in contrast to the electromagnetic case, non-symmetry-protected BICs exist in isotropic layered systems without periodic structures. Two systems supporting non-symmetry-protected sagittally polarized BICs have been identified: (i) a supported solid layer yields BICs whose phase velocity is higher than the transverse velocity of the substrate but lower than the longitudinal velocity; (ii) a supported solid layer loaded by a fluid half space supports BICs whose velocity is higher that the bulk velocity of the fluid but lower than acoustic velocities of the substrate. The latter case is a unique example of BICs in the sense that it does not involve an evanescent field in the fluid half space providing the radiation continuum. In either case, BICs are represented by isolated points in the dispersion relations located within "leaky" branches. We show that these BICs are robust with respect to small perturbations of the system parameters. Numerical results are provided for realistic materials combinations. We also show that no BICs exist in all-fluid layered structures, whereas in solid layered structures there are no shear horizontal BICs and no sagittally polarized BICs whose velocity exceeds the longitudinal velocity of the substrate.

[Test of thermal deformation for electronic devices of high thermal reliability].

PubMed

Li, Hai-yuan; Li, Bao-ming

2002-06-01

Thermal deformation can be caused by high partial heat flux and greatly reduce thermal reliability of electronic devices. In this paper, an attempt is made to measure the thermal deformation of high power electronic devices under working condition using laser holographic interferometry with double exposure. Laser holographic interferometry is an untouched measurement with measurement precision up to micron dimension. The electronic device chosen for measurement is a type of solid state relay which is used for ignition of rockets. The output circuit of the solid state relay is made up of a MOSFET chip and the power density of the chip can reach high value. In particular situations thermal deformation and stress may significantly influence working performance of the solid state relay. The bulk deformation of the chip and its mount is estimated by number of interferential stripes on chip surface. While thermal stress and deformation can be estimated by curvature of interferential stripes on chip surface. Experimental results indicate that there are more interferential stripes on chip surface and greater flexural degree of stripes under high power. Therefore, these results reflect large out-of-plain displacement and deformed size of the chip with the increase of load current.

Interior and its implications for the atmosphere. [effects of Titan interior structure on its atmospheric composition

NASA Technical Reports Server (NTRS)

Lewis, J. S.

1974-01-01

The bulk composition and interior structure of Titan required to explain the presence of a substantial methane atmosphere are shown to imply the presence of solid CH4 - 7H2O in Titan's primitive material. Consideration of the possible composition and structure of the present atmosphere shows plausible grounds for considering models with total atmospheric pressures ranging from approximately 20 mb up to approximately 1 kb. Expectations regarding the physical state of the surface and its chemical composition are strongly conditioned by the mass of atmosphere believed to be present. A surface of solid CH4, liquid CH4 solid, CH4 hydrate, H2O ice, aqueous NH3 solution, or even a non-surface of supercritical H2O-NH3-CH4 fluid could be rationalized.

Preparation of NASICON-Type Nanosized Solid Electrolyte Li1.4Al0.4Ti1.6(PO4)3 by Evaporation-Induced Self-Assembly for Lithium-Ion Battery

NASA Astrophysics Data System (ADS)

Liu, Xingang; Fu, Ju; Zhang, Chuhong

2016-12-01

A simple and practicable evaporation-induced self-assembly (EISA) method is introduced for the first time to prepare nanosized solid electrolyte Li1.4Al0.4Ti1.6(PO4)3 (LATP) for all-solid-state lithium-ion batteries. A pure Na+ super ion conductor (NASICON) phase is confirmed by X-ray diffraction (XRD) analysis, and its primary particle size is down to 70 nm by optimizing evaporation rate of the solvent. Excellent room temperature bulk and total lithium-ion conductivities of 2.09 × 10-3 S cm-1 and 3.63 × 10-4 S cm-1 are obtained, with an ion-hopping activation energy as low as 0.286 eV.

Stability analysis of nanoscale surface patterns in stressed solids

NASA Astrophysics Data System (ADS)

Kostyrko, Sergey A.; Shuvalov, Gleb M.

2018-05-01

Here, we use the theory of surface elasticity to extend the morphological instability analysis of stressed solids developed in the works of Asaro, Tiller, Grinfeld, Srolovitz and many others. Within the framework of Gurtin-Murdoch model, the surface phase is assumed to be a negligibly thin layer with the elastic properties which differ from those of the bulk material. We consider the mass transport mechanism driven by the variation of surface and bulk energy along undulated surface of stressed solid. The linearized surface evolution equation is derived in the case of plane strain conditions and describes the amplitude change of surface perturbations with time. A parametric analysis of this equation leads to the definition of critical conditions which depend on undulation wavelength, residual surface stress, applied loading, surface and bulk elastic constants and predict the surface morphological stability.

Hopper apparatuses for processing a bulk solid, and related systems and methods

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

Westover, Tyler Lott; Ryan, John Chadron Benjamin; Matthews, Austin Colter

A hopper apparatus comprises a movable wall comprising opposing walls movably connected to a support assembly and oriented at acute angles relative to a central vertical axis of the support assembly, and movement control devices configured and positioned to move the opposing walls along the support assembly to control dimensions of a discharge outlet at least partially defined by converging ends of the opposing walls; a liner assembly comprising liner structures at least partially overlying inner surfaces of the opposing walls and configured to remain at least partially stationary relative to the opposing walls during movement of the opposing walls;more » and pressure sensors between the inner surfaces of opposing walls and portions of the liner structures thereover. A bulk solids processing system and a method of processing a bulk solid are also described.« less

Circularly polarized guided modes in dielectrically chiral photonic crystal fiber.

PubMed

Li, Junqing; Su, Qiyao; Cao, Yusheng

2010-08-15

The effect of dielectric chirality on the polarization states and mode indices of guided modes in photonic crystal fiber (PCF) is investigated by a modified plane-wave expansion (PWE) method. Using a solid-core chiral PCF as a numerical example, we show that circular polarization is the eigenstate of the fundamental mode. Mode index divergence between right-handed circularly polarized (RCP) and left-handed circularly polarized (LCP) states is demonstrated. Chirality's effect on mode index and circular birefringence (CB) in such a PCF is found to be similar to that in bulk chiral media.

Material science and Condensed matter Physics. 8th International Conference. Abstracts.

NASA Astrophysics Data System (ADS)

Kulyuk, L. L.; Paladi, Florentin; Canter, Valeriu; Nikorich, Valentina; Filippova, Irina

2016-08-01

The book includes the abstracts of the communications presented at the 8th International Conference on Materials Science and Condensed Matter Physics (MSCMP 2016), a traditional biennial meeting organized by the Institute of Applied Physics of the Academy of Sciences of Moldova (IAP).A total of 346 abstracts has been included in the book. The Conference programm included plenary lectures, topical keynote lectures, contributed oral and poster presentations distributed into 7 sections: * Condensed Matter Theory; * Advanced Bulk Materials; * Design and Structural Characterization of Materials; * Solid State Nanophysics and Nanotechnology; * Energy Conversion and Storage. Solid State Devices; * Surface Engineering and Applied Electrochemistry; * Digital and Optical holography: Materials and Methods. The abstracts are arranged according to the sections mentioned above. The Abstracts book includes a table of matters at the beginning of the book and an index of authors at the finish of the book.

Rapid and solvent-free solid-state synthesis and characterization of Zn3V2O8 nanostructures and their phenol red aqueous solution photodegradation

NASA Astrophysics Data System (ADS)

Mazloom, Fatemeh; Masjedi-Arani, Maryam; Salavati-Niasari, Masoud

2017-08-01

Zinc vanadate (Zn3V2O8) nanostructures have been successfully synthesized via simple, rapid and solvent-free solid-state method by using different complex precursors of Zn and NH4VO3 as novel starting materials. Effects of various zinc (II) Schiff base complex precursors and calcination temperatures were investigated to reach optimum condition. It was found that particle size and optical property of the as-prepared products could be greatly influenced via these parameters. The products were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectra, energy dispersive X-ray microanalysis (EDX), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Photoluminescence and ultraviolet-visible (UV-Vis) spectroscopy. The photocatalytic activity of zinc vanadate nano and bulk structures were compared by degradation of phenol red aqueous solution.

Superelastic Few-Layer Carbon Foam Made from Natural Cotton for All-Solid-State Electrochemical Capacitors.

PubMed

Lin, Tianquan; Liu, Fengxin; Xu, Feng; Bi, Hui; Du, Yahui; Tang, Yufeng; Huang, Fuqiang

2015-11-18

Flexible/stretchable devices for energy storage are essential for future wearable and flexible electronics. Electrochemical capacitors (ECs) are an important technology for supplement batteries in the energy storage and harvesting field, but they are limited by relatively low energy density. Herein, we report a superelastic foam consisting of few-layer carbon nanowalls made from natural cotton as a good scaffold to growth conductive polymer polyaniline for stretchable, lightweight, and flexible all-solid-state ECs. As-prepared superelastic bulk tubular carbon foam (surface area ∼950 m(2)/g) can withstand >90% repeated compression cycling and support >45,000 times its own weight but no damage. The flexible device has a high specific capacitance of 510 F g(-1), a specific energy of 25.5 Wh kg(-1) and a power density of 28.5 kW kg(-1) in weight of the total electrode materials and withstands 5,000 charging/discharging cycles.

New generation Li+ NASICON glass-ceramics for solid state Li+ ion battery applications

NASA Astrophysics Data System (ADS)

Sharma, Neelakshi; Dalvi, Anshuman

2018-04-01

Lithiumion conducting NASICON glass-ceramics have been prepared by a novel planetary ball milling assisted synthesis route. Structural, thermal and electrical investigations have been carried out on the novel composites composed of LiTi(PO4)3 (LTP) and 50[Li2SO4]-50[Li2O-P2O5] ionic glass reveal interesting results. Composites were prepared keeping the concentration of the ionic glass fixed at 20 wt%. X-ray diffraction and diffe rential thermal analysis confirm the glass-ceramic formation. Moreover, the structure of LTP remains intact during the glass -ceramic formation. Electrical conductivity of the glass-ceramic composite is found to be higher than that of the pristine glass (50LSLP) and LTP. The bulk and grain boundary conductivities of LTP exhibit improvement in composite. Owing to high ionic conductivity and thermal stability, novel glass -ceramic seems to be a promising candidate for all solid-state battery applications.

Band structure engineering strategies of metal oxide semiconductor nanowires and related nanostructures: A review

NASA Astrophysics Data System (ADS)

Piyadasa, Adimali; Wang, Sibo; Gao, Pu-Xian

2017-07-01

The electronic band structure of a solid state semiconductor determines many of its physical and chemical characteristics such as electrical, optical, physicochemical, and catalytic activity. Alteration or modification of the band structure could lead to significant changes in these physical and chemical characteristics, therefore we introduce new mechanisms of creating novel solid state materials with interesting properties. Over the past three decades, research on band structure engineering has allowed development of various methods to modify the band structure of engineered materials. Compared to bulk counterparts, nanostructures generally exhibit higher band structure modulation capabilities due to the quantum confinement effect, prominent surface effect, and higher strain limit. In this review we will discuss various band structure engineering strategies in semiconductor nanowires and other related nanostructures, mostly focusing on metal oxide systems. Several important strategies of band structure modulation are discussed in detail, such as doping, alloying, straining, interface and core-shell nanostructuring.

Temporal soil bulk density following tillage

USDA-ARS?s Scientific Manuscript database

Soil is the medium for air, energy, water, and chemical transport between the atmosphere and the solid earth. Soil bulk density is a key variable impacting the rate at which this transport occurs. Typically, soil bulk density is measured by the gravimetric method, where a sample of known volume is t...

46 CFR 97.55-1 - Master's responsibility.

Code of Federal Regulations, 2011 CFR

2011-10-01

... OPERATIONS De-Energizing of Cargo Hold Lighting Circuits When Grain or Other Combustible Bulk Cargo Is... which the grain or bulk solid cargo is to be loaded de-energized at the distribution panel or panel... necessary to ascertain that the affected circuits remain de-energized while this bulk cargo remains within...

The University of Arizona program in solid propellants

NASA Technical Reports Server (NTRS)

Ramohalli, Kumar

1989-01-01

The University of Arizona program is aimed at introducing scientific rigor to the predictability and quality assurance of composite solid propellants. Two separate approaches are followed: to use the modern analytical techniques to experimentally study carefully controlled propellant batches to discern trends in mixing, casting, and cure; and to examine a vast bank of data, that has fairly detailed information on the ingredients, processing, and rocket firing results. The experimental and analytical work is described briefly. The principle findings were that: (1) pre- (dry) blending of the coarse and fine ammonium perchlorate can significantly improve the uniformity of mixing; (2) the Fourier transformed IR spectra of the uncured and cured polymer have valuable data on the state of the fuel; (3) there are considerable non-uniformities in the propellant slurry composition near the solid surfaces (blades, walls) compared to the bulk slurry; and (4) in situ measurements of slurry viscosity continuously during mixing can give a good indication of the state of the slurry. Several important observations in the study of the data bank are discussed.

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2015-06-18

We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

Ion conduction in crystalline superionic solids and its applications

NASA Astrophysics Data System (ADS)

Chandra, Angesh

2014-06-01

Superionic solids an area of multidisciplinary research activity, incorporates to study the physical, chemical and technological aspects of rapid ion movements within the bulk of the special class of ionic materials. It is an emerging area of materials science, as these solids show tremendous technological scopes to develop wide variety of solid state electrochemical devices such as batteries, fuel cells, supercapacitors, sensors, electrochromic displays (ECDs), memories, etc. These devices have wide range of applicabilities viz. power sources for IC microchips to transport vehicles, novel sensors for controlling atmospheric pollution, new kind of memories for computers, smart windows/display panels, etc. The field grew with a rapid pace since then, especially with regards to designing new materials as well as to explore their device potentialities. Amongst the known superionic solids, fast Ag+ ion conducting crystalline solid electrolytes are attracted special attention due to their relatively higher room temperature conductivity as well as ease of materials handling/synthesis. Ion conduction in these electrolytes is very much interesting part of today. In the present review article, the ion conducting phenomenon and some device applications of crystalline/polycrystalline superionic solid electrolytes have been reviewed in brief. Synthesis and characterization tools have also been discussed in the present review article.

Gassmann Theory Applies to Nanoporous Media

NASA Astrophysics Data System (ADS)

Gor, Gennady Y.; Gurevich, Boris

2018-01-01

Recent progress in extraction of unconventional hydrocarbon resources has ignited the interest in the studies of nanoporous media. Since many thermodynamic and mechanical properties of nanoscale solids and fluids differ from the analogous bulk materials, it is not obvious whether wave propagation in nanoporous media can be described using the same framework as in macroporous media. Here we test the validity of Gassmann equation using two published sets of ultrasonic measurements for a model nanoporous medium, Vycor glass, saturated with two different fluids, argon, and n-hexane. Predictions of the Gassmann theory depend on the bulk and shear moduli of the dry samples, which are known from ultrasonic measurements and the bulk moduli of the solid and fluid constituents. The solid bulk modulus can be estimated from adsorption-induced deformation or from elastic effective medium theory. The fluid modulus can be calculated according to the Tait-Murnaghan equation at the solvation pressure in the pore. Substitution of these parameters into the Gassmann equation provides predictions consistent with measured data. Our findings set up a theoretical framework for investigation of fluid-saturated nanoporous media using ultrasonic elastic wave propagation.

Microwave surface resistance of bulk YBa2Cu3O6+x material

NASA Astrophysics Data System (ADS)

Fathy, A.; Kalokitis, D.; Belohoubek, E.; Sundar, H. G. K.; Safari, A.

1988-10-01

Superconducting Y-Ba-Cu-O samples were prepared by conventional solid-state reaction. The microwave surface resistance of 1:2:3 compound superconductor material was measured in a special disk resonator structure at 10 GHz. At liquid-nitrogen temperatures the microwave surface resistance is comparable to that of Au. At lower temperature (~10 K) the surface resistance is an order of magnitude lower than that of Au at the same temperature.

Bulk and grain-boundary ionic conductivity in sodium zirconophosphosilicate Na3Zr2(SiO4)2PO4 (NASICON)

NASA Astrophysics Data System (ADS)

Lunghammer, S.; Ma, Q.; Rettenwander, D.; Hanzu, I.; Tietz, F.; Wilkening, H. M. R.

2018-06-01

Sodium zirconophosphosilicates (Na1+x Zr2(P1-x SixO4)3 (0 < x < 3)) currently experience a kind of renaissance as promising ceramic electrolytes for safe all-solid-state Na batteries. Such energy storage systems are an emerging option for next-generation technologies with attractive cost due to the use of abundant elements as sodium. To identify the right candidates their ion transport properties need to be precisely studied. In many cases less is known about the contributions of blocking grain boundaries to the overall charge carrier transport. Here, we took advantage of broadband impedance and conductivity spectroscopy carried out at sufficiently low temperature to make visible these two contributions for polycrystalline Na3Zr2(SiO4)2PO4. It turned out that ion transport across the grain boundaries of a sintered pellet do not greatly hinder long-range ion dynamics. While bulk ion dynamics in Na3Zr2(SiO4)2PO4 is characterized by 1.0 mS cm-1, the grain boundary ionic conductivity is only slightly lower viz. 0.7 mS cm-1. The latter value is of large practical interest as it allows the realization of all-solid-state Na batteries without strong interfering resistances from grain boundaries.

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

Atamanik, E.; Thangadurai, V.

We report a comparative study of the dielectric properties of solid-state (ceramic method) synthesized NaNbO{sub 3} (NN), Na{sub 0.75}K{sub 0.25}NbO{sub 3} (K25NN), K{sub 0.5}Na{sub 0.5}NbO{sub 3} (KNN) and some composite materials containing In{sub 2}O{sub 3} and NN or KNN using an AC impedance method. Powder X-ray diffraction (PXRD) was employed to investigate the phase purity. No significant amount of impurity phase was observed for NN, K25NN, and KNN. Substitutions of 10, 15 and 25 mol% In{sup 3+} for Nb{sup 5+} in KNN and NN using solid-state reactions at 1150 deg. C resulted in composite materials. AC impedance studies of NN,more » KNN and K25NN in the temperature range of 500-800 deg. C showed a single semicircle (attributed to the bulk property) in the high-frequency range of 10{sup 3} to 10{sup 6} Hz. The individual contributions from the bulk and grain boundary on the dielectric properties were resolved and quantified from the impedance data. The calculated dielectric values for NN were consistent with previously reported in the literature. 10% Indium based KNN composite materials had the lowest dielectric loss 0.585 and the dielectric constant of 233 at 100 kHz at the temperature of 650 deg. C.« less

Chemical structures and characteristics of animal manures and composts during composting and assessment of maturity indices

PubMed Central

Huang, Jieying; Yu, Zixuan; Gao, Hongjian; Yan, Xiaoming; Chang, Jiang; Wang, Chengming; Hu, Jingwei

2017-01-01

Changes in physicochemical characteristics, chemical structures and maturity of swine, cattle and chicken manures and composts during 70-day composting without addition of bulking agents were investigated. Physicochemical characteristics were measured by routine analyses and chemical structures by solid-state 13C NMR and FT-IR. Three manures were of distinct properties. Their changes in physicochemical characteristics, chemical structures, and maturity were different not only from each other but also from those with addition of bulking agents during composting. Aromaticity in chicken manure composts decreased at first, and then increased whereas that in cattle and swine manure composts increased. Enhanced ammonia volatilization occurred without addition of bulking agents. NMR structural information indicated that cattle and chicken composts were relatively stable at day 36 and 56, respectively, but swine manure composts were not mature up to day 70. Finally, the days required for three manures to reach the threshold values of different maturity indices were different. PMID:28604783

Liquid-like cationic sub-lattice in copper selenide clusters

NASA Astrophysics Data System (ADS)

White, Sarah L.; Banerjee, Progna; Jain, Prashant K.

2017-02-01

Super-ionic solids, which exhibit ion mobilities as high as those in liquids or molten salts, have been employed as solid-state electrolytes in batteries, improved thermoelectrics and fast-ion conductors in super-capacitors and fuel cells. Fast-ion transport in many of these solids is supported by a disordered, `liquid-like' sub-lattice of cations mobile within a rigid anionic sub-lattice, often achieved at high temperatures or pressures via a phase transition. Here we show that ultrasmall clusters of copper selenide exhibit a disordered cationic sub-lattice under ambient conditions unlike larger nanocrystals, where Cu+ ions and vacancies form an ordered super-structure similar to the bulk solid. The clusters exhibit an unusual cationic sub-lattice arrangement wherein octahedral sites, which serve as bridges for cation migration, are stabilized by compressive strain. The room-temperature liquid-like nature of the Cu+ sub-lattice combined with the actively tunable plasmonic properties of the Cu2Se clusters make them suitable as fast electro-optic switches.

Linking high harmonics from gases and solids.

PubMed

Vampa, G; Hammond, T J; Thiré, N; Schmidt, B E; Légaré, F; McDonald, C R; Brabec, T; Corkum, P B

2015-06-25

When intense light interacts with an atomic gas, recollision between an ionizing electron and its parent ion creates high-order harmonics of the fundamental laser frequency. This sub-cycle effect generates coherent soft X-rays and attosecond pulses, and provides a means to image molecular orbitals. Recently, high harmonics have been generated from bulk crystals, but what mechanism dominates the emission remains uncertain. To resolve this issue, we adapt measurement methods from gas-phase research to solid zinc oxide driven by mid-infrared laser fields of 0.25 volts per ångström. We find that when we alter the generation process with a second-harmonic beam, the modified harmonic spectrum bears the signature of a generalized recollision between an electron and its associated hole. In addition, we find that solid-state high harmonics are perturbed by fields so weak that they are present in conventional electronic circuits, thus opening a route to integrate electronics with attosecond and high-harmonic technology. Future experiments will permit the band structure of a solid to be tomographically reconstructed.

Modes of surface premelting in colloidal crystals composed of attractive particles

NASA Astrophysics Data System (ADS)

Li, Bo; Wang, Feng; Zhou, Di; Peng, Yi; Ni, Ran; Han, Yilong

2016-03-01

Crystal surfaces typically melt into a thin liquid layer at temperatures slightly below the melting point of the crystal. Such surface premelting is prevalent in all classes of solids and is important in a variety of metallurgical, geological and meteorological phenomena. Premelting has been studied using X-ray diffraction and differential scanning calorimetry, but the lack of single-particle resolution makes it hard to elucidate the underlying mechanisms. Colloids are good model systems for studying phase transitions because the thermal motions of individual micrometre-sized particles can be tracked directly using optical microscopy. Here we use colloidal spheres with tunable attractions to form equilibrium crystal-vapour interfaces, and study their surface premelting behaviour at the single-particle level. We find that monolayer colloidal crystals exhibit incomplete premelting at their perimeter, with a constant liquid-layer thickness. In contrast, two- and three-layer crystals exhibit conventional complete melting, with the thickness of the surface liquid diverging as the melting point is approached. The microstructures of the surface liquids differ in certain aspects from what would be predicted by conventional premelting theories. Incomplete premelting in the monolayer crystals is triggered by a bulk isostructural solid-solid transition and truncated by a mechanical instability that separately induces homogeneous melting within the bulk. This finding is in contrast to the conventional assumption that two-dimensional crystals melt heterogeneously from their free surfaces (that is, at the solid-vapour interface). The unexpected bulk melting that we observe for the monolayer crystals is accompanied by the formation of grain boundaries, which supports a previously proposed grain-boundary-mediated two-dimensional melting theory. The observed interplay between surface premelting, bulk melting and solid-solid transitions challenges existing theories of surface premelting and two-dimensional melting.

Experimental evidence for short-pulse laser heating of solid-density target to high bulk temperatures.

PubMed

Soloviev, A; Burdonov, K; Chen, S N; Eremeev, A; Korzhimanov, A; Pokrovskiy, G V; Pikuz, T A; Revet, G; Sladkov, A; Ginzburg, V; Khazanov, E; Kuzmin, A; Osmanov, R; Shaikin, I; Shaykin, A; Yakovlev, I; Pikuz, S; Starodubtsev, M; Fuchs, J

2017-09-22

Heating efficiently solid-density, or even compressed, matter has been a long-sought goal in order to allow investigation of the properties of such state of matter of interest for various domains, e.g. astrophysics. High-power lasers, pinches, and more recently Free-Electron-Lasers (FELs) have been used in this respect. Here we show that by using the high-power, high-contrast "PEARL" laser (Institute of Applied Physics-Russian Academy of Science, Nizhny Novgorod, Russia) delivering 7.5 J in a 60 fs laser pulse, such coupling can be efficiently obtained, resulting in heating of a slab of solid-density Al of 0.8 µm thickness at a temperature of 300 eV, and with minimal density gradients. The characterization of the target heating is achieved combining X-ray spectrometry and measurement of the protons accelerated from the Al slab. The measured heating conditions are consistent with a three-temperatures model that simulates resistive and collisional heating of the bulk induced by the hot electrons. Such effective laser energy deposition is achieved owing to the intrinsic high contrast of the laser which results from the Optical Parametric Chirped Pulse Amplification technology it is based on, allowing to attain high target temperatures in a very compact manner, e.g. in comparison with large-scale FEL facilities.

Preparation of NASICON-Type Nanosized Solid Electrolyte Li1.4Al0.4Ti1.6(PO4)3 by Evaporation-Induced Self-Assembly for Lithium-Ion Battery.

PubMed

Liu, Xingang; Fu, Ju; Zhang, Chuhong

2016-12-01

A simple and practicable evaporation-induced self-assembly (EISA) method is introduced for the first time to prepare nanosized solid electrolyte Li 1.4 Al 0.4 Ti 1.6 (PO 4 ) 3 (LATP) for all-solid-state lithium-ion batteries. A pure Na + super ion conductor (NASICON) phase is confirmed by X-ray diffraction (XRD) analysis, and its primary particle size is down to 70 nm by optimizing evaporation rate of the solvent. Excellent room temperature bulk and total lithium-ion conductivities of 2.09 × 10 -3  S cm -1 and 3.63 × 10 -4  S cm -1 are obtained, with an ion-hopping activation energy as low as 0.286 eV.

40 CFR 258.28 - Liquids restrictions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 258.28 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES CRITERIA FOR MUNICIPAL SOLID WASTE LANDFILLS Operating Criteria § 258.28 Liquids restrictions. (a) Bulk or... (Paint Filter Liquids Test), included in “Test Methods for Evaluating Solid Waste, Physical/Chemical...

40 CFR 258.28 - Liquids restrictions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 258.28 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES CRITERIA FOR MUNICIPAL SOLID WASTE LANDFILLS Operating Criteria § 258.28 Liquids restrictions. (a) Bulk or... (Paint Filter Liquids Test), included in “Test Methods for Evaluating Solid Waste, Physical/Chemical...

Unity quantum yield of photogenerated charges and band-like transport in quantum-dot solids.

PubMed

Talgorn, Elise; Gao, Yunan; Aerts, Michiel; Kunneman, Lucas T; Schins, Juleon M; Savenije, T J; van Huis, Marijn A; van der Zant, Herre S J; Houtepen, Arjan J; Siebbeles, Laurens D A

2011-09-25

Solid films of colloidal quantum dots show promise in the manufacture of photodetectors and solar cells. These devices require high yields of photogenerated charges and high carrier mobilities, which are difficult to achieve in quantum-dot films owing to a strong electron-hole interaction and quantum confinement. Here, we show that the quantum yield of photogenerated charges in strongly coupled PbSe quantum-dot films is unity over a large temperature range. At high photoexcitation density, a transition takes place from hopping between localized states to band-like transport. These strongly coupled quantum-dot films have electrical properties that approach those of crystalline bulk semiconductors, while retaining the size tunability and cheap processing properties of colloidal quantum dots.

Mitigation of Corrosion in 5 Series Al-Mg Alloys in Marine Environments: Grain Boundary Engineering and Cold Spray Coating Approaches

DTIC Science & Technology

2014-03-26

powders for cold spray are nominally ductile materials such as Cu and Al or Al alloys with particles in the 5-45|am size range. It is for...wavelength) as the x-ray source. Since cold spray is a solid state deposition process , the composition and microstructure of the feedstock powder ...surface of the recently deposited coating build up and a thick coating with theoretical bulk properties can be achieved [27]. The cold

Review of a solution-processed vertical organic transistor as a solid-state vacuum tube

NASA Astrophysics Data System (ADS)

Lin, Hung-Cheng; Zan, Hsiao-Wen; Chao, Yu-Chiang; Chang, Ming-Yu; Meng, Hsin-Fei

2015-05-01

In this paper, we investigate the key issues in raising the on/off current ratio and increasing the output current. A 1 V operated inverter composed of an enhancement-mode space-charge-limited transistor (SCLT) and a depletion-mode SCLT is demonstrated using the self-assembled monolayer modulation process. With a bulk-conduction mechanism, good bias-stress reliability, and good bending durability are obtained. Finally, key scaling-up processes, including nanoimprinting and blade-coated nanospheres, are demonstrated.

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

Petach, Trevor A.; Reich, Konstantin V.; Zhang, Xiao

Ionic liquid gating has a number of advantages over solid-state gating, especially for flexible or transparent devices and for applications requiring high carrier densities. But, the large number of charged ions near the channel inevitably results in Coulomb scattering, which limits the carrier mobility in otherwise clean systems. We develop a model for this Coulomb scattering. We then validate our model experimentally using ionic liquid gating of graphene across varying thicknesses of hexagonal boron nitride, demonstrating that disorder in the bulk ionic liquid often dominates the scattering.

Surpassing the Theoretical Limit of Porosity in Conventional Solid-State Foaming: Microstructure Characterization of Length Scales in a Copper Metal Foam

DTIC Science & Technology

2014-11-01

powder metallurgy processes (e.g., using a polymer foam as a fugitive template7) can exceed 85% porosity, it is more common for powder metallurgy ...for the 0.5 GPa compact is a remarkable result from a powder metallurgy process, especially because the pore structure is not dominated by necks...strengths in bulk engineering structures produced via powder metallurgy . Completely unique to this process is the ability to create foamed powder . This

46 CFR 148.04-19 - Tankage, garbage or rough ammoniate, solid.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 5 2010-10-01 2010-10-01 false Tankage, garbage or rough ammoniate, solid. 148.04-19... CARRIAGE OF SOLID HAZARDOUS MATERIALS IN BULK Special Additional Requirements for Certain Material § 148.04-19 Tankage, garbage or rough ammoniate, solid. (a) The material must contain at least 7 percent...

Gaseous emissions from management of solid waste: a systematic review

PubMed Central

Pardo, Guillermo; Moral, Raúl; Aguilera, Eduardo; del Prado, Agustín

2015-01-01

The establishment of sustainable soil waste management practices implies minimizing their environmental losses associated with climate change (greenhouse gases: GHGs) and ecosystems acidification (ammonia: NH3). Although a number of management strategies for solid waste management have been investigated to quantify nitrogen (N) and carbon (C) losses in relation to varied environmental and operational conditions, their overall effect is still uncertain. In this context, we have analyzed the current scientific information through a systematic review. We quantified the response of GHG emissions, NH3 emissions, and total N losses to different solid waste management strategies (conventional solid storage, turned composting, forced aerated composting, covering, compaction, addition/substitution of bulking agents and the use of additives). Our study is based on a meta-analysis of 50 research articles involving 304 observations. Our results indicated that improving the structure of the pile (waste or manure heap) via addition or substitution of certain bulking agents significantly reduced nitrous oxide (N2O) and methane (CH4) emissions by 53% and 71%, respectively. Turned composting systems, unlike forced aerated composted systems, showed potential for reducing GHGs (N2O: 50% and CH4: 71%). Bulking agents and both composting systems involved a certain degree of pollution swapping as they significantly promoted NH3 emissions by 35%, 54%, and 121% for bulking agents, turned and forced aerated composting, respectively. Strategies based on the restriction of O2 supply, such as covering or compaction, did not show significant effects on reducing GHGs but substantially decreased NH3 emissions by 61% and 54% for covering and compaction, respectively. The use of specific additives significantly reduced NH3 losses by 69%. Our meta-analysis suggested that there is enough evidence to refine future Intergovernmental Panel on Climate Change (IPCC) methodologies from solid waste, especially for solid waste composting practices. More holistic and integrated approaches are therefore required to develop more sustainable solid waste management systems. PMID:25393229

Gaseous emissions from management of solid waste: a systematic review.

PubMed

Pardo, Guillermo; Moral, Raúl; Aguilera, Eduardo; Del Prado, Agustín

2015-03-01

The establishment of sustainable soil waste management practices implies minimizing their environmental losses associated with climate change (greenhouse gases: GHGs) and ecosystems acidification (ammonia: NH3 ). Although a number of management strategies for solid waste management have been investigated to quantify nitrogen (N) and carbon (C) losses in relation to varied environmental and operational conditions, their overall effect is still uncertain. In this context, we have analyzed the current scientific information through a systematic review. We quantified the response of GHG emissions, NH3 emissions, and total N losses to different solid waste management strategies (conventional solid storage, turned composting, forced aerated composting, covering, compaction, addition/substitution of bulking agents and the use of additives). Our study is based on a meta-analysis of 50 research articles involving 304 observations. Our results indicated that improving the structure of the pile (waste or manure heap) via addition or substitution of certain bulking agents significantly reduced nitrous oxide (N2 O) and methane (CH4 ) emissions by 53% and 71%, respectively. Turned composting systems, unlike forced aerated composted systems, showed potential for reducing GHGs (N2 O: 50% and CH4 : 71%). Bulking agents and both composting systems involved a certain degree of pollution swapping as they significantly promoted NH3 emissions by 35%, 54%, and 121% for bulking agents, turned and forced aerated composting, respectively. Strategies based on the restriction of O2 supply, such as covering or compaction, did not show significant effects on reducing GHGs but substantially decreased NH3 emissions by 61% and 54% for covering and compaction, respectively. The use of specific additives significantly reduced NH3 losses by 69%. Our meta-analysis suggested that there is enough evidence to refine future Intergovernmental Panel on Climate Change (IPCC) methodologies from solid waste, especially for solid waste composting practices. More holistic and integrated approaches are therefore required to develop more sustainable solid waste management systems. © 2014 The Authors. Global Change Biology Published by John Wiley & Sons Ltd.

A new RE + 011 TSIG method for the fabrication of high quality and large size single domain YBCO bulk superconductors

NASA Astrophysics Data System (ADS)

Yang, W. M.; Chen, L. P.; Wang, X. J.

2016-02-01

High quality single domain YBCO bulk superconductors, 20 mm in diameter, have been fabricated using a new top seeded infiltration and growth method (called the RE + 011 TSIG method), with a new solid phase (Y2O3 + xBaCuO2) instead of the conventional Y2BaCuO5 solid phase, x = 0, 0.5, 1.0, 1.2, 1.5, 1.8, 2.0, 2.5, 3.0. The effects of different BaCuO2 contents x on the growth morphology, microstructure, and levitation force have been investigated. The results show that the levitation force of the YBCO bulks first increases and then decreases with increasing x, and reaches maximum levitation forces of about 49.2 N (77 K, 0.5 T, with the traditional liquid phase of YBa2Cu3O y + 3 BaCuO2 + 2 CuO) and 47 N (77.3 K, 0.5 T, with the new liquid phase of Y2O3 + 10 BaCuO2 + 6 CuO) when x = 1.2, which is much higher than that of the samples fabricated with the conventional solid phases (23 N). The average Y2BaCuO5 particle size is about 1 μm, which is much smaller than the 3.4 μm in the samples prepared with the conventional Y2BaCuO5 solid phase; this means that the flux pinning force of the sample can be improved by using the new solid phase. Based on this method, single domain YBCO bulks 40 mm, 59 mm, and 93 mm in diameter have also been fabricated using the TSIG process with the new solid phases (Y2O3 + 1.2BaCuO2). These results indicate that the new TSIG process developed by our lab is a very important and practical method for the fabrication of low cost, large size, and high quality single domain REBCO bulk superconductors.

Investigation of arsenic species in tailings and windblown dust from a gold mining area.

PubMed

Ono, F B; Tappero, R; Sparks, D; Guilherme, L R G

2016-01-01

Research has shown the presence of high levels of arsenic (up to 2666 mg As kg(-1)) in tailings from a gold mining area of Brazil. This is an important point of attention, generating concerns about impacts on human health. Yet, a recent study showed that As bioaccessibility in the same area was very low (<4.4%). Thus, determination of the direct solid-phase speciation of As in the mine tailings and windblown dust is needed to explain this low bioaccessibility. Mine samples were collected from four subareas and windblown dust from eight sites. Synchrotron-based bulk-X-ray absorption near-edge structure (bulk-XANES) spectroscopy, micro-X-ray absorption near-edge structure (μ-XANES), and μ-X-ray fluorescence (μ-SXRF) spectroscopy were applied to determine As speciation. Bulk-XANES spectra indicated that As occurs as the As(V) oxidation state. Micro-XANES and μ-SXRF analyses revealed that As was also present as arsenopyrite (FeAsS) and its weathering products, but mostly it was As(V) as poorly crystalline ferric arsenate. This supports the findings of low bioaccessible As and highlights the importance of Fe oxides in immobilizing As in the terrestrial environment. All air particulate samples exhibited As-rich particles (up to 313 mg As kg(-1)). The air particulates exhibited solid-phase As species very similar to those found in the mine samples, which indicates that As in the windblown dust is not easily available.

Performance Improvement of V-Fe-Cr-Ti Solid State Hydrogen Storage Materials in Impure Hydrogen Gas.

PubMed

Ulmer, Ulrich; Oertel, Daria; Diemant, Thomas; Bonatto Minella, Christian; Bergfeldt, Thomas; Dittmeyer, Roland; Behm, R Jürgen; Fichtner, Maximilian

2018-01-17

Two approaches of engineering surface structures of V-Ti-based solid solution hydrogen storage alloys are presented, which enable improved tolerance toward gaseous oxygen (O 2 ) impurities in hydrogen (H 2 ) gas. Surface modification is achieved through engineering lanthanum (La)- or nickel (Ni)-rich surface layers with enhanced cyclic stability in an H 2 /O 2 mixture. The formation of a Ni-rich surface layer does not improve the cycling stability in H 2 /O 2 mixtures. Mischmetal (Mm, a mixture of La and Ce) agglomerates are observed within the bulk and surface of the alloy when small amounts of this material are added during arc melting synthesis. These agglomerates provide hydrogen-transparent diffusion pathways into the bulk of the V-Ti-Cr-Fe hydrogen storage alloy when the remaining oxidized surface is already nontransparent for hydrogen. Thus, the cycling stability of the alloy is improved in an O 2 -containing hydrogen environment as compared to the same alloy without addition of Mm. The obtained surface-engineered storage material still absorbs hydrogen after 20 cycles in a hydrogen-oxygen mixture, while the original material is already deactivated after 4 cycles.

Le Châtelier's conjecture: Measurement of colloidal eigenstresses in chemically reactive materials

NASA Astrophysics Data System (ADS)

Abuhaikal, Muhannad; Ioannidou, Katerina; Petersen, Thomas; Pellenq, Roland J.-M.; Ulm, Franz-Josef

2018-03-01

Volume changes in chemically reactive materials, such as hydrating cement, play a critical role in many engineering applications that require precise estimates of stress and pressure developments. But a means to determine bulk volume changes in the absence of other deformation mechanisms related to thermal, pressure and load variations, is still missing. Herein, we present such a measuring devise, and a hybrid experimental-theoretical technique that permits the determination of colloidal eigenstresses. Applied to cementitious materials, it is found that bulk volume changes in saturated cement pastes at constant pressure and temperature conditions result from a competition of repulsive and attractive phenomena that originate from the relative distance of the solid particles - much as Henry Louis Le Châtelier, the father of modern cement science, had conjectured in the late 19th century. Precipitation of hydration products in confined spaces entails a repulsion, whereas the concurrent reduction in interparticle distance entails activation of attractive forces in charged colloidal particles. This cross-over from repulsion to attraction can be viewed as a phase transition between a liquid state (below the solid percolation) and the limit packing of hard spheres, separated by an energy barrier that defines the temperature-dependent eigenstress magnitude.

Manufacturing Solid Dosage Forms from Bulk Liquids Using the Fluid-bed Drying Technology.

PubMed

Qi, Jianping; Lu, Y I; Wu, Wei

2015-01-01

Solid dosage forms are better than liquid dosage forms in many ways, such as improved physical and chemical stability, ease of storage and transportation, improved handling properties, and patient compliance. Therefore, it is required to transform dosage forms of liquid origins into solid dosage forms. The functional approaches are to absorb the liquids by solid excipients or through drying. The conventional drying technologies for this purpose include drying by heating, vacuum-, freeze- and spray-drying, etc. Among these drying technologies, fluidbed drying emerges as a new technology that possesses unique advantages. Fluid-bed drying or coating is highly efficient in solvent removal, can be performed at relatively low temperatures, and is a one-step process to manufacture formulations in pellet forms. In this article, the status of the art of manufacturing solid dosage forms from bulk liquids by fluid-bed drying technology was reviewed emphasizing on its application in solid dispersion, inclusion complexes, self-microemulsifying systems, and various nanoscale drug delivery systems.

Programming function into mechanical forms by directed assembly of silk bulk materials

PubMed Central

Patel, Nereus; Duggan, Thomas; Perotto, Giovanni; Shirman, Elijah; Li, Chunmei; Kaplan, David L.; Omenetto, Fiorenzo G.

2017-01-01

We report simple, water-based fabrication methods based on protein self-assembly to generate 3D silk fibroin bulk materials that can be easily hybridized with water-soluble molecules to obtain multiple solid formats with predesigned functions. Controlling self-assembly leads to robust, machinable formats that exhibit thermoplastic behavior consenting material reshaping at the nanoscale, microscale, and macroscale. We illustrate the versatility of the approach by realizing demonstrator devices where large silk monoliths can be generated, polished, and reshaped into functional mechanical components that can be nanopatterned, embed optical function, heated on demand in response to infrared light, or can visualize mechanical failure through colorimetric chemistries embedded in the assembled (bulk) protein matrix. Finally, we show an enzyme-loaded solid mechanical part, illustrating the ability to incorporate biological function within the bulk material with possible utility for sustained release in robust, programmably shapeable mechanical formats. PMID:28028213

Garnet-type solid-state fast Li ion conductors for Li batteries: critical review.

PubMed

Thangadurai, Venkataraman; Narayanan, Sumaletha; Pinzaru, Dana

2014-07-07

Batteries are electrochemical devices that store electrical energy in the form of chemical energy. Among known batteries, Li ion batteries (LiBs) provide the highest gravimetric and volumetric energy densities, making them ideal candidates for use in portable electronics and plug-in hybrid and electric vehicles. Conventional LiBs use an organic polymer electrolyte, which exhibits several safety issues including leakage, poor chemical stability and flammability. The use of a solid-state (ceramic) electrolyte to produce all-solid-state LiBs can overcome all of the above issues. Also, solid-state Li batteries can operate at high voltage, thus, producing high power density. Various types of solid Li-ion electrolytes have been reported; this review is focused on the most promising solid Li-ion electrolytes based on garnet-type metal oxides. The first studied Li-stuffed garnet-type compounds are Li5La3M2O12 (M = Nb, Ta), which show a Li-ion conductivity of ∼10(-6) at 25 °C. La and M sites can be substituted by various metal ions leading to Li-rich garnet-type electrolytes, such as Li6ALa2M2O12, (A = Mg, Ca, Sr, Ba, Sr0.5Ba0.5) and Li7La3C2O12 (C = Zr, Sn). Among the known Li-stuffed garnets, Li6.4La3Zr1.4Ta0.6O12 exhibits the highest bulk Li-ion conductivity of 10(-3) S cm(-1) at 25 °C with an activation energy of 0.35 eV, which is an order of magnitude lower than that of the currently used polymer, but is chemically stable at higher temperatures and voltages compared to polymer electrolytes. Here, we discuss the chemical composition-structure-ionic conductivity relationship of the Li-stuffed garnet-type oxides, as well as the Li ion conduction mechanism.

Growth and melting of droplets in cold vapors.

PubMed

L'Hermite, Jean-Marc

2009-11-01

A model has been developed to investigate the growth of droplets in a supersaturated cold vapor taking into account their possible solid-liquid phase transition. It is shown that the solid-liquid phase transition is nontrivially coupled, through the energy released in attachment, to the nucleation process. The model is based on the one developed by J. Feder, K. C. Russell, J. Lothe, and G. M. Pound [Adv. Phys. 15, 111 (1966)], where the nucleation process is described as a thermal diffusion motion in a two-dimensional field of force given by the derivatives of a free-energy surface. The additional dimension accounts for droplets internal energy. The solid-liquid phase transition is introduced through a bimodal internal energy distribution in a Gaussian approximation derived from small clusters physics. The coupling between nucleation and melting results in specific nonequilibrium thermodynamical properties, exemplified in the case of water droplets. Analyzing the free-energy landscapes gives an insight into the nucleation dynamics. This landscape can be complex but generally exhibits two paths: the first one can generally be ascribed to the solid state, while the other to the liquid state. Especially at high supersaturation, the growth in the liquid state is often favored, which is not unexpected since in a supersaturated vapor the droplets can stand higher internal energy than at equilibrium. From a given critical temperature that is noticeably lower than the bulk melting temperature, nucleation may end in very large liquid droplets. These features can be qualitatively generalized to systems other than water.

Dielectric and AC conductivity studies on SrBi4Ti4O15

NASA Astrophysics Data System (ADS)

Jose, Roshan; Saravanan, K. Venkata

2018-05-01

The four layered SrBi4Ti4O15 ceramics which belong to the aurivillius family of oxide was prepared by conventional solid state reaction technique. Analysis of the dielectric data as a function of temperature and frequency revealed normal phase transition. The frequency dependent ac conductivity follows Jonscher's universal power law. Frequency exponent (n), pre-exponential factor (A), bulk dc conductivity (σdc), and hopping frequency (ωp) were determined from the fitting curves. The variation of frequency exponent with temperature indicates that large polaron hopping mechanism up to curie-temperature, then its changes to small polaron hopping. The activation energies were calculated from ac conductivity, bulk dc conductivity and hopping frequency. The activation energies revealed that conductivity had contributions from migrations of oxygen vacancies, bismuth ion vacancies and strontium ion vacancies.

Pulsed Laser Deposition of BaCe(sub 0.85)Y(sub 0.15)0(sub 3) FILMS

NASA Technical Reports Server (NTRS)

Dynys, F. W.; Sayir, A.

2006-01-01

Pulsed laser deposition has been used to grow nanostructured BaCe(sub 0.85)Y(sub 0.15)0(sub 3) films. The objective is to enhance protonic conduction by reduction of membrane thickness. Sintered samples and laser targets were prepared by sintering BaCe(sub 0.85)Y(sub 0.15)O(sub 3) powders derived by solid state synthesis. Films 2 to 6 m thick were deposited by KrF excimer laser on Si and porous Al2O3 substrates. Nanocrystalline films were fabricated at deposition temperatures of 600-800 C deg at O2 pressure of 30 mTorr and laser fluence of 1.2 J/cm square. Films were characterized by x-ray diffraction, scanning electron microscopy and electrical impedance spectroscopy. Dense single phase BaCe(sub 0.85)Y((sub 0.15) 0(sub 3) films with a columnar growth morphology is observed, preferred crystal growth was found to be dependent upon deposition temperature and substrate type. Electrical conductivity of bulk samples produced by solid state sintering and thin film samples were measured over a temperature range of 100 C deg to 900 C deg in moist argon. Electrical conduction of the fabricated films was 1 to 4 orders of magnitude lower than the sintered bulk samples. With respect to the film growth direction, activation energy for electrical conduction is 3 times higher in the perpendicular direction than the parallel direction.

Simulation study of the discharge characteristics of silos with cohesive particles

NASA Astrophysics Data System (ADS)

Hund, David; Weis, Dominik; Hesse, Robert; Antonyuk, Sergiy

2017-06-01

In many industrial applications the silo for bulk materials is an important part of an overall process. Silos are used for instance to buffer intermediate products to ensure a continuous supply for the next process step. This study deals with the discharging behaviour of silos containing cohesive bulk solids with particle sizes in the range of 100-500 μm. In this contribution the TOMAS [1,2] model developed for stationary and non-stationary discharging of a convergent hopper is verified with experiments and simulations using the Discrete Element Method. Moreover the influence of the cohesion of the bulk solids on the discharge behaviour is analysed by the simulation. The simulation results showed a qualitative agreement with the analytical model of TOMAS.

Solid Waste Treatment Technology

ERIC Educational Resources Information Center

Hershaft, Alex

1972-01-01

Advances in research and commercial solid waste handling are offering many more processing choices. This survey discusses techniques of storage and removal, fragmentation and sorting, bulk reduction, conversion, reclamation, mining and mineral processing, and disposal. (BL)

Particle Engineering Via Mechanical Dry Coating in the Design of Pharmaceutical Solid Dosage Forms.

PubMed

Qu, Li; Morton, David A V; Zhou, Qi Tony

2015-01-01

Cohesive powders are problematic in the manufacturing of pharmaceutical solid dosage forms because they exhibit poor flowability, fluidization and aerosolization. These undesirable bulk properties of cohesive powders represent a fundamental challenge in the design of efficient pharmaceutical manufacturing processes. Recently, mechanical dry coating has attracted increasing attention as it can improve the bulk properties of cohesive powders in a cheaper, simpler, safer and more environment-friendly way than the existing solvent-based counterparts. In this review, mechanical dry coating techniques are outlined and their potential applications in formulation and manufacturing of pharmaceutical solid dosage forms are discussed. Reported data from the literature have shown that mechanical dry coating holds promise for the design of superior pharmaceutical solid formulations or manufacturing processes by engineering the interfaces of cohesive powders in an efficient and economical way.

Boundary Engineering for the Thermoelectric Performance of Bulk Alloys Based on Bismuth Telluride.

PubMed

Mun, Hyeona; Choi, Soon-Mok; Lee, Kyu Hyoung; Kim, Sung Wng

2015-07-20

Thermoelectrics, which transports heat for refrigeration or converts heat into electricity directly, is a key technology for renewable energy harvesting and solid-state refrigeration. Despite its importance, the widespread use of thermoelectric devices is constrained because of the low efficiency of thermoelectric bulk alloys. However, boundary engineering has been demonstrated as one of the most effective ways to enhance the thermoelectric performance of conventional thermoelectric materials such as Bi2 Te3 , PbTe, and SiGe alloys because their thermal and electronic transport properties can be manipulated separately by this approach. We review our recent progress on the enhancement of the thermoelectric figure of merit through boundary engineering together with the processing technologies for boundary engineering developed most recently using Bi2 Te3 -based bulk alloys. A brief discussion of the principles and current status of boundary-engineered bulk alloys for the enhancement of the thermoelectric figure of merit is presented. We focus mainly on (1) the reduction of the thermal conductivity by grain boundary engineering and (2) the reduction of thermal conductivity without deterioration of the electrical conductivity by phase boundary engineering. We also discuss the next potential approach using two boundary engineering strategies for a breakthrough in the area of bulk thermoelectric alloys. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Enhanced photon indistinguishability in pulse-driven quantum emitters

NASA Astrophysics Data System (ADS)

Fotso, Herbert F.

2017-04-01

Photon indistinguishability is an essential ingredient for the realization of scalable quantum networks. For quantum bits in the solid state, this is hindered by spectral diffusion, the uncontrolled random drift of the emission/absorption spectrum as a result of fluctuations in the emitter's environment. We study optical properties of a quantum emitter in the solid state when it is driven by a periodic sequence of optical pulses with finite detuning with respect to the emitter. We find that a pulse sequence can effectively mitigate spectral diffusion and enhance photon indistinguishability. The bulk of the emission occurs at a set target frequency; Photon indistinguishability is enhanced and is restored to its optimal value after every even pulse. Also, for moderate values of the sequence period and of the detuning, both the emission spectrum and the absorption spectrum have lineshapes with little dependence on the detuning. We describe the solution and the evolution of the emission/absorption spectrum as a function time.

Growth and Interaction of Colloid Nuclei

NASA Astrophysics Data System (ADS)

Lam, Michael-Angelo; Khusid, Boris; Meyer, William; Kondic, Lou

2017-11-01

We study evolution of colloid systems under zero-gravity conditions. In particular, we focus on the regime where there is a coexistence between a liquid and a solid state. Under zero gravity, the dominating process in the bulk of the fluid phase and the solid phase is diffusion. At the moving solid/liquid interface, osmotic pressure is balanced by surface tension, as well as balancing fluxes (conservation of mass) with the kinematics of nuclei growth (Wilson-Frenkel law). Due to the highly nonlinear boundary condition at the moving boundary, care has to be taken when performing numerical simulations. In this work, we present a nonlinear model for colloid nuclei growth. Numerical simulations using a finite volume method are compared with asymptotic analysis of the governing equation and experimental results for nuclei growth. Novel component in our numerical simulations is the inclusion of nonlinear (collective) diffusion terms that depend on the chemical potentials of the colloid in the solid and fluid phase. The results include growth and dissolution of a single colloidal nucleus, as well as evolution of multiple interacting nuclei. Supported by NASA Grant No. NNX16AQ79G.

Methods to Stabilize and Destabilize Ammonium Borohydride

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

Nielsen, Thomas K.; Karkamkar, Abhijeet J.; Bowden, Mark E.

2013-01-21

Ammonium borohydride, NH4BH4, has a high hydrogen content of ρm = 24.5 wt% H2 and releases 18 wt% H2 below T = 160 °C. However, the half-life of bulk NH4BH4 at ambient temperatures, ~6 h, is insufficient for practical applications. The decomposition of NH4BH4 (ABH2) was studied at variable hydrogen and argon back pressures to investigate possible pressure mediated stabilization effects. The hydrogen release rate from solid ABH2 at ambient temperatures is reduced by ~16 % upon increasing the hydrogen back pressure from 5 to 54 bar. Similar results were obtained using argon pressure and the observed stabilization may bemore » explained by a positive volume of activation in the transition state leading to hydrogen release. Nanoconfinement in mesoporous silica, MCM-41, was investigated as alternative means to stabilize NH4BH4. However, other factors appear to significantly destabilize NH4BH4 and it rapidly decomposes at ambient temperatures into [(NH3)2BH2][BH4] (DADB) in accordance with the bulk reaction scheme. The hydrogen desorption kinetics from nanoconfined [(NH3)2BH2][BH4] is moderately enhanced as evidenced by a reduction in the DSC decomposition peak temperature of ΔT = -13 °C as compared to the bulk material. Finally, we note a surprising result, storage of DADB at temperature < -30 °C transformed, reversibly, the [(NH3)2BH2][BH4] into a new low temperature polymorph as revealed by both XRD and solid state MAS 11B MAS NMR. TA & AK are thankful for support from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle.« less

Photoelectron Spectroscopy Study of [Ta2B6]-: a Hexagonal Bipyramdial Cluster

NASA Astrophysics Data System (ADS)

Jian, Tian; Li, Weili; Romanescu, Constantin; Wang, Lai-Sheng

2014-06-01

It has been a long-sought goal in cluster science to discover stable atomic clusters as building blocks for cluster-assembled nanomaterials, as exemplified by the fullerenes and their subsequent bulk syntheses.[1,2] Clusters have also been considered as models to understand bulk properties, providing a bridge between molecular and solid-state chemistry.[3] Herein we report a joint photoelectron spectroscopy and theoretical study on the [Ta2B6]- and [Ta2B6] clusters.[4] The photoelectron spectrum of [Ta2B6]- displays a simple spectral pattern and a large HOMO-LUMO gap, suggesting its high symmetry. Theoretical calculations show that both the neutral and anion are D6h pyramidal. The chemical bonding analyses for [Ta2B6] revealed the nature of the B6 and Ta interactions and uncovered strong covalent bonding between B6 and Ta. The D6h-[TaB6Ta] gaseous cluster is reminiscent of the structural pattern in the ReB6X6Re core in the [(Cp*Re)2B6H4Cl2] and the TiB6Ti motif in the newly synthesized Ti7Rh4Ir2B8 solid-state compound.[5,6] The current work provides an intrinsic link between a gaseous cluster and motifs for solid materials. Continued investigations of the transition-metal boron clusters may lead to the discovery of new structural motifs involving pure boron clusters for the design of novel boride materials. Reference [1] H.W. Kroto, J. R. Heath, S. C. OBrien, R. F. Curl, R. E. Smalley, Nature 1985, 318, 162 - 163. [2] W. Krtschmer, L. D. Lamb, K. Fostiropoulos, D. R. Huffman, Nature 1990, 347, 354 - 358. [3] T. P. Fehlner, J.-F. Halet, J.-Y. Saillard, Molecular Clusters: A Bridge to Solid-State Chemitry, Cambridge University Press, UK, 2007. [4] W. L. Li, L. Xie, T. Jian, C. Romanescu, X. Huang, L.-S. Wang, Angew. Chem. Int. Ed. 2014, 126, 1312 - 1316. [5] B. Le Guennic, H. Jiao, S. Kahlal, J.-Y. Saillard, J.-F. Halet, S. Ghosh, M. Shang, A. M. Beatty, A. L. Rheingold, T. P. Fehlner, J. Am. Chem. Soc. 2004, 126, 3203 - 3217. [6] B. P. T. Fokwa, M. Hermus, Angew. Chem. 2012, 124, 1734 - 1737; Angew. Chem. Int. Ed. 2012, 51, 1702 - 1705.

An insight into non-emissive excited states in conjugated polymers

NASA Astrophysics Data System (ADS)

Hu, Zhongjian; Willard, Adam P.; Ono, Robert J.; Bielawski, Christopher W.; Rossky, Peter J.; vanden Bout, David A.

2015-09-01

Conjugated polymers in the solid state usually exhibit low fluorescence quantum yields, which limit their applications in many areas such as light-emitting diodes. Despite considerable research efforts, the underlying mechanism still remains controversial and elusive. Here, the nature and properties of excited states in the archetypal polythiophene are investigated via aggregates suspended in solvents with different dielectric constants (ε). In relatively polar solvents (ε>~ 3), the aggregates exhibit a low fluorescence quantum yield (QY) of 2-5%, similar to bulk films, however, in relatively nonpolar solvents (ε<~ 3) they demonstrate much higher fluorescence QY up to 20-30%. A series of mixed quantum-classical atomistic simulations illustrate that dielectric induced stabilization of nonradiative charge-transfer (CT) type states can lead to similar drastic reduction in fluorescence QY as seen experimentally. Fluorescence lifetime measurement reveals that the CT-type states exist as a competitive channel of the formation of emissive exciton-type states.

Non-Engineered Nanoparticles of C60

PubMed Central

Deguchi, Shigeru; Mukai, Sada-atsu; Sakaguchi, Hide; Nonomura, Yoshimune

2013-01-01

We discovered that rubbing bulk solids of C60 between fingertips generates nanoparticles including the ones smaller than 20 nm. Considering the difficulties usually associated with nanoparticle production by pulverisation, formation of nanoparticles by such a mundane method is unprecedented and noteworthy. We also found that nanoparticles of C60 could be generated from bulk solids incidentally without deliberate engineering of any sort. Our findings imply that there exist highly unusual human exposure routes to nanoparticles of C60, and elucidating formation mechanisms of nanoparticles is crucial in assessing their environmental impacts. PMID:23807024

Demonstration of a low bandwidth 1.06-micron optical phase-locked loop for coherent homodyne communication

NASA Technical Reports Server (NTRS)

Day, T.; Farinas, A. D.; Byer, R. L.

1990-01-01

A type II 1.06-micron optical phase-locked loop (OPLL) for use in a coherent homodyne receiver is discussed. Diode-laser-pumped solid-state lasers are used for both the local oscillator and transmitter, because their phase noise is significantly lower than that of diode lasers. Closed-loop RMS phase noise of less than 12 mrad (0.69 deg) is achieved, and modulation-demodulation in bulk modulators at rates from 20 kHz to 20 MHz with less than 19 deg of modulation depth is demonstrated.

Community Relations Plan, Bulk Fuels Facility Spill, Solid Waste Management Units ST-106 and SS-111, Kirtland AFB, Albuquerque New Mexico

DTIC Science & Technology

2012-02-01

ID# NM9570024423 HWB-KAFB-10-015, HWB-KAFB-10-016, HWB-KAFB~l0:-019). !>lease contact Mr. L. Wayne Bitner at ( 505 ) 853-3484 or at ludie.bitner...kililar).d .af.mil or Ms. Victoria R. Martinez at ( 505 ) 846-6362or at victoria.mmiinez@kirtland.af.mil if you have any questions. Sincerely ~A:lfVA... applicable federal, state, and local laws and regulations, including requirements identified by the New Mexico Environmental Department, Hazardous Waste

Advances in nonlinear optical materials and devices

NASA Technical Reports Server (NTRS)

Byer, Robert L.

1991-01-01

The recent progress in the application of nonlinear techniques to extend the frequency of laser sources has come from the joint progress in laser sources and in nonlinear materials. A brief summary of the progress in diode pumped solid state lasers is followed by an overview of progress in nonlinear frequency extension by harmonic generation and parametric processes. Improved nonlinear materials including bulk crystals, quasiphasematched interactions, guided wave devices, and quantum well intersubband studies are discussed with the idea of identifying areas of future progress in nonlinear materials and devices.

Phase behavior and reactive transport of partial melt in heterogeneous mantle model

NASA Astrophysics Data System (ADS)

Jordan, J.; Hesse, M. A.

2013-12-01

The reactive transport of partial melt is the key process that leads to the chemical and physical differentiation of terrestrial planets and smaller celestial bodies. The essential role of the lithological heterogeneities during partial melting of the mantle is increasingly recognized. How far can enriched melts propagate while interacting with the ambient mantle? Can the melt flow emanating from a fertile heterogeneity be localized through a reactive infiltration feedback in a model without exogenous factors or contrived initial conditions? A full understanding of the role of heterogeneities requires reactive melt transport models that account for the phase behavior of major elements. Previous work on reactive transport in the mantle focuses on trace element partitioning; we present the first nonlinear chromatographic analysis of reactive melt transport in systems with binary solid solution. Our analysis shows that reactive melt transport in systems with binary solid solution leads to the formation of two separate reaction fronts: a slow melting/freezing front along which enthalpy change is dominant and a fast dissolution/precipitation front along which compositional changes are dominated by an ion-exchange process over enthalpy change. An intermediate state forms between these two fronts with a bulk-rock composition and enthalpy that are not necessarily bounded by the bulk-rock composition and enthalpy of either the enriched heterogeneity or the depleted ambient mantle. The formation of this intermediate state makes it difficult to anticipate the porosity changes and hence the stability of reaction fronts. Therefore, we develop a graphical representation for the solution that allows identification of the intermediate state by inspection, for all possible bulk-rock compositions and enthalpies of the heterogeneity and the ambient mantle. We apply the analysis to the partial melting of an enriched heterogeneity. This leads to the formation of moving precipitation front that followes a stationary melting front which creates low porosity intermediate states. Therefore, localization of the melt flow is not observed because the precipitation front is stable and the melting front is always stationary under these conditions. This analysis illustrates the counterintuitive behavior that can arise when the phase behavior is taken into account and is a first step to understanding reactive melt transport and the reactive constraints on channelization in partial melts. ¬¬

Anharmonic, dimensionality and size effects in phonon transport

NASA Astrophysics Data System (ADS)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

Analysis of finite-strain equations of state for solids under high pressures

NASA Astrophysics Data System (ADS)

Sushil, K.; Arunesh, K.; Singh, P. K.; Sharma, B. S.

2004-10-01

We have reformulated equations of state (EOS) for solids based on Lagrangian and Eulerian strains following the method developed by Stacey [Phys. Earth Planet. Inter. 128 (2001) 179]. The expressions thus obtained are used conveniently to assess the validity of various EOS for different types of solids. The logarithmic EOS based on the Hencky measure of finite-strain is also modified by including the higher terms arising from the fourth-order contribution in the Taylor series expansion of the free energy. The results are obtained for pressure (P), isothermal bulk modulus (KT) and its pressure derivative (dKT/dP) for Ne, Ar, Al, Cu, LiH and MgO solids for a wide range of compressions (V/V0) down to 0.5. The results determined from the finite-strain equations are compared with those obtained from the Vinet-Rydberg equation and the Shanker equation, which are based on the interatomic potential energy functions. The results are also compared with the ab inito values reported by Hama and Suito [J. Phys.: Condens. Matter 8 (1996) 67] determined from first-principles calculations using the augmented plane wave method and the quantum statistical model. The EOS based on the K‧ finite-strain theory due to Keane and Stacey are also discussed, emphasising the importance of K∞‧ , in the limit P→∞.

Structural manipulation approaches towards enhanced sodium ionic conductivity in Na-rich antiperovskites

DOE PAGES

Wang, Yonggang; Wang, Qingfei; Liu, Zhenpu; ...

2015-06-10

High-performance solid electrolytes are critical for realizing all-solid-state batteries with enhance safety and cycling efficiency. However, currently available candidates (sulfides and the NASICON-typ ceramics) still suffer from drawbacks such as inflammability, high-cost and unfavorable machinability Here we present the structural manipulation approaches to improve the sodium ionic conductivity in series of affordable Na-rich antiperovskites. Experimentally, the whole solid solutions of Na 3OX (X ¼ Cl Br, I) are synthesized via a facile and timesaving route from the cheapest raw materials (Na, NaOH an NaX). The materials are nonflammable, suitable for thermoplastic processing due to low melting temperature (<300° C) withoutmore » decomposing. Notably, owing to the flexibility of perovskite-type structure it's feasible to control the local structure features by means of size-mismatch substitution an unequivalent-doping for a favorable sodium ionic diffusion pathway. Enhancement of sodium ioni conductivity by 2 magnitudes is demonstrated by these chemical tuning methods. The optimized sodiu ionic conductivity in Na 2.9Sr 0.05OBr 0.6I 0.4 bulk samples reaches 1.9 10 - 3 S/cm at 200° C and even highe at elevated temperature. Here, we believe further chemical tuning efforts on Na-rich antiperovskites wil promote their performance greatly for practical all-solid state battery applications.« less

Spatial Temperature Mapping within Polymer Nanocomposites Undergoing Ultrafast Photothermal Heating via Gold Nanorods

PubMed Central

Maity, Somsubhra; Wu, Wei-Chen; Xu, Chao; Tracy, Joseph B.; Gundogdu, Kenan; Bochinski, Jason R.; Clarke, Laura I.

2015-01-01

Heat emanates from gold nanorods (GNRs) under ultrafast optical excitation of the localized surface plasmon resonance. The steady state nanoscale temperature distribution formed within a polymer matrix embedded with GNRs undergoing pulsed femtosecond photothermal heating is determined experimentally using two independent ensemble optical techniques. Physical rotation of the nanorods reveals the average local temperature of the polymer melt in the immediate spatial volume surrounding them while fluorescence of homogeneously-distributed perylene molecules monitors temperature over sample regions at larger distances from the GNRs. Polarization-sensitive fluorescence measurements of the perylene probes provide an estimate of the average size of the quasi-molten region surrounding each nanorod (that is, the boundary between softened polymer and solid material as the temperature decreases radially away from each particle) and distinguishes the steady state temperature in the solid and melt regions. Combining these separate methods enables nanoscale spatial mapping of the average steady state temperature distribution caused by ultrafast excitation of the GNRs. These observations definitively demonstrate the presence of a steady-state temperature gradient and indicate that localized heating via the photothermal effect within materials enables nanoscale thermal manipulations without significantly altering the bulk sample temperature in these systems. These quantitative results are further verified by reorienting nanorods within a solid polymer nanofiber without inducing any morphological changes to the highly temperature-sensitive nanofiber surface. Temperature differences of 70 – 90 °C were observed over a distances of ~100 nm. PMID:25379775

Excited helium under high pressures in the bulk and in nanobubbles

NASA Astrophysics Data System (ADS)

Pyper, N. C.; Naginey, T. C.; Nellist, P. D.; Whelan, Colm T.

2017-08-01

We systematically investigate the effects of intense pressures on the excitation energies of helium trapped in bubbles in order to deepen our understanding of the fundamental physics of atoms in extreme conditions. The ? excitation energy of a confined helium atom is known to differ from that of a free atom being greater in both the bulk liquid or solid or a bubble confined in a metallic matrix state. We compare calculations for the energy shift with both laboratory experiments for bulk systems and results derived from scanning transmission electron microscope (STEM) studies of helium nanobubbles embedded in different matrices. We find excellent agreement between our calculations and the latest extensive measurements in the bulk. However, we find significant discrepancies when we compare with results deduced using the 'standard' approach for analysing STEM data. Here, we show the scattering matrix element determining the intensity of this excitation in a STEM experiment is significantly affected by the same environmental factors that shift the excitation energy. Consequently, there is a serious theoretical inconsistency in the way the STEM results are calculated, in that the 'standard' approach depends on a supposedly known ? scattering cross section, whereas we show here that this cross section is itself dependent on the environment. Correcting for this inconsistency does not, in itself, improve agreement.

Effect of graphene layer thickness and mechanical compliance on interfacial heat flow and thermal conduction in solid-liquid phase change materials.

PubMed

Warzoha, Ronald J; Fleischer, Amy S

2014-08-13

Solid-liquid phase change materials (PCMs) are attractive candidates for thermal energy storage and electronics cooling applications but have limited applicability in state-of-the-art technologies due to their low intrinsic thermal conductivities. Recent efforts to incorporate graphene and multilayer graphene into PCMs have led to the development of thermal energy storage materials with remarkable values of bulk thermal conductivity. However, the full potential of graphene as a filler material for the thermal enhancement of PCMs remains unrealized, largely due to an incomplete understanding of the physical mechanisms that govern thermal transport within graphene-based nanocomposites. In this work, we show that the number of graphene layers (n) within an individual graphene nanoparticle has a significant effect on the bulk thermal conductivity of an organic PCM. Results indicate that the bulk thermal conductivity of PCMs can be tuned by over an order of magnitude simply by adjusting the number of graphene layers (n) from n = 3 to 44. Using scanning electron microscopy in tandem with nanoscale analytical techniques, the physical mechanisms that govern heat flow within a graphene nanocomposite PCM are found to be nearly independent of the intrinsic thermal conductivity of the graphene nanoparticle itself and are instead found to be dependent on the mechanical compliance of the graphene nanoparticles. These findings are critical for the design and development of PCMs that are capable of cooling next-generation electronics and storing heat effectively in medium-to-large-scale energy systems, including solar-thermal power plants and building heating and cooling systems.

Ab initio investigation of Ti2Al(C,N) solid solutions

NASA Astrophysics Data System (ADS)

Arróyave, Raymundo; Radovic, Miladin

2011-10-01

Mn+1AXn phases (M: early transition metal, A: IIIA- or IVA-group element, X: carbon or nitrogen) are layered ternary compounds that possess both metal- and ceramic-like properties with numerous potential applications in bulk and thin film forms, particularly under high-temperature conditions. In this work, we use the cluster expansion formalism to investigate the energetics of C-N interactions across the entire Ti2AlC-Ti2AlN composition range. It is shown that there is a definite tendency for ordering in the C,N sublattice. However, the molar volume and bulk modulus of the ordered structures found along the Ti2AlC-Ti2AlN composition range show small deviations from the (linear) rule of mixing, indicating that despite the ordering tendencies, the C-N interactions are not strong and the solution becomes disordered at relatively low temperatures. Random solid solutions of Ti2AlC1-xNx are simulated using special quasirandom structures (SQS) with x=0.25, 0.50, and 0.75. The thermodynamic properties of these structures are compared to those of the structures found to belong to the ground state through the cluster expansion approach. It is found that the structural properties of these approximations to random alloys do not deviate significantly from Vegard's law. The trend in the structural parameters of these SQS are found to agree well with available experimental data and the predictions of the bulk modulus suggest a very weak alloying effect—with respect to Vegard's law—on the elastic properties of Ti2AlC1-xNx.

Compressibility determination by electrical resistance measurement: a universal method for both crystalline and amorphous solids

NASA Astrophysics Data System (ADS)

Yan, Xiaozhi; He, Duanwei; Xu, Chao; Ren, Xiangting; Zhou, Xiaoling; Liu, Shenzuo

2012-12-01

A new method is introduced for investigating the compressibility of solids under high pressure by in situ electrical resistance measurement of a manganin wire, which is wrapped around the sample. This method does not rely on the lattice parameters measurement, and the continuous volume change of the sample versus pressure can be obtained. Therefore, it is convenient to look at the compressibility of solids, especially for the X-ray diffraction amorphous materials. The I-II and II-III phase transition of Bi accompanying with volume change of 4.5% and 3.5% has been detected using the method, respectively, while the volume change for the phase transition of Tl occurring at 3.67 GPa is determined as 0.5%. The fit of the third-order Birch-Murnaghan equation of state to our data yields a zero-pressure bulk modulus K 0=28.98±0.03 GPa for NaCl and 6.97±0.02 GPa for amorphous red phosphorus.

Experimental study of thermoacoustic effects on a single plate Part I: Temperature fields

NASA Astrophysics Data System (ADS)

Wetzel, M.; Herman, C.

The thermal interaction between a heated solid plate and the acoustically driven working fluid was investigated by visualizing and quantifying the temperature fields in the neighbourhood of the solid plate. A combination of holographic interferometry and high-speed cinematography was applied in the measurements. A better knowledge of these temperature fields is essential to develop systematic design methodologies for heat exchangers in oscillatory flows. The difference between heat transfer in oscillatory flows with zero mean velocity and steady-state flows is demonstrated in the paper. Instead of heat transfer from a heated solid surface to the colder bulk fluid, the visualized temperature fields indicated that heat was transferred from the working fluid into the stack plate at the edge of the plate. In the experiments, the thermoacoustic effect was visualized through the temperature measurements. A novel evaluation procedure that accounts for the influence of the acoustic pressure variations on the refractive index was applied to accurately reconstruct the high-speed, two-dimensional oscillating temperature distributions.

Formation, structure, and evolution of boiling nucleus and interfacial tension between bulk liquid phase and nucleus

NASA Astrophysics Data System (ADS)

Wang, Xiao-Dong; Peng, Xiao-Feng; Tian, Yong; Wang, Bu-Xuan

2005-05-01

In this paper, the concept of the molecular free path is introduced to derive a criterion distinguishing active molecules from inactive molecules in liquid phase. A concept of the critical aggregation concentration (CAC) of active molecules is proposed to describe the physical configuration before the formation of a nucleus during vapor-liquid phase transition. All active molecules exist as monomers when the concentration of active molecules is lower than CAC, while the active molecules will generate aggregation once the concentration of the active molecules reaches CAC. However, these aggregates with aggregation number, N, smaller than five can steadily exist in bulk phase. The other excess active molecules can only produce infinite aggregation and form a critical nucleus of vapor-liquid phase transition. Without any outer perturbation the state point of CAC corresponds to the critical superheated or supercooled state. Meanwhile, a model of two-region structure of a nucleus is proposed to describe nucleus evolution. The interfacial tension between bulk liquid phase and nucleus is dependent of the density gradient in the transition region and varies with the structure change of the transition region. With the interfacial tension calculated using this model, the predicted nucleation rate is very close to the experimental measurement. Furthermore, this model and associated analysis provides solid theoretical evidences to clarify the definition of nucleation rate and understand nucleation phenomenon with the insight into the physical nature.

Reaction Heterogeneity in LiNi 0.8 Co 0.15 Al 0.05 O 2 Induced by Surface Layer

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

Grenier, Antonin; Liu, Hao; Wiaderek, Kamila M.

2017-08-15

Through operando synchrotron powder X-ray diffraction (XRD) analysis of layered transition metal oxide electrodes of composition LiNi0.8Co0.15Al0.05O2 (NCA), we decouple the intrinsic bulk reaction mechanism from surface-induced effects. For identically prepared and cycled electrodes stored in different environments, we demonstrate that the intrinsic bulk reaction for pristine NCA follows solid-solution mechanism, not a two-phase as suggested previously. By combining high resolution powder X-ray diffraction, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and surface sensitive X-ray photoelectron spectroscopy (XPS), we demonstrate that adventitious Li2CO3 forms on the electrode particle surface during exposure to air, through reaction with atmospheric CO2. This surfacemore » impedes ionic and electronic transport to the underlying electrode, with progressive erosion of this layer during cycling giving rise to different reaction states in particles with an intact vs an eroded Li2CO3 surface-coating. This reaction heterogeneity, with a bimodal distribution of reaction states, has previously been interpreted as a “two-phase” reaction mechanism for NCA, as an activation step that only occurs during the first cycle. Similar surface layers may impact the reaction mechanism observed in other electrode materials using bulk probes such as operando powder XRD.« less

Understanding Reflectance Anisotropy: Surface-structure signatures and bulk-related features

NASA Astrophysics Data System (ADS)

Gero Schmidt, W.

2000-03-01

Reflectance anisotropy spectroscopy (RAS) is becoming an increasingly important tool for in situ control of semiconductor processing with real-time feedback. The understanding and interpretation of the measured spectra, however, has been hampered by relatively slow theoretical progress. Using a massively parallel real-space multigrid technique [1] and ab initio pseudopotentials we calculated the optical spectra of a variety of III-V(001) growth structures and stepped Si(111):H surfaces. Our results agree well with experiment, notably with respect to the stoichiometric changes induced by different surface preparations. We identify two distinct sources for the optical anisotropy: (i) highly structure-dependent features are caused by transitions involving electronic surface states, and (ii) derivative-like oscillations or peaks at the bulk critical point energies arise from transitions between surface-modified bulk wave functions. The latter are nearly independent from the actual surface structure. The agreement between the calculated and measured spectra is further improved by applying quasi-particle corrections obtained from numerically efficient, simplified GW calculations [2]. The combination of converged first-principles calculations with an approximate treatment of many-particle effects allows the reliable identification of ``surface-structure fingerprints'' in the optical spectra, paving the way for the exploitation of their rich technological potential. [1ex] [1] EL Briggs, DJ Sullivan, J Bernholc, Phys. Rev. B 54, 14362 (1996). [2] F Bechstedt, R Del Sole, G Cappellini, L Reining, Solid State Commun. 84, 765 (1992).

Bulk and nanocrystalline electron doped Gd0.15Ca0.85MnO3: Synthesis and magnetic characterization

NASA Astrophysics Data System (ADS)

Dhal, Lakshman; Chattarpal; Nirmala, R.; Santhosh, P. N.; Kumary, T. Geetha; Nigam, A. K.

2014-09-01

Polycrystalline Gd0.15Ca0.85MnO3 sample was prepared by solid state reaction method and nanocrystalline samples of different grain sizes of the same were prepared by sol-gel method. Phase purity and composition were verified by room temperature X-ray diffraction and SEM-EDAX analysis. Magnetization data of bulk Gd0.15Ca0.85MnO3 in 5 kOe field shows a peak at 119 K (TN) suggesting an antiferromagnetic transition. Nanocrystalline Gd0.15Ca0.85MnO3 sample ( 54 nm size) also shows a cusp at 107 K and a broad thermal hysteresis between field cooled cooling (FCC) and field cooled warming (FCW) data around this temperature. This thermal hysteresis suggests possible crystal structural transition. Field variation of magnetization of bulk Gd0.15Ca0.85MnO3 at 5 K shows a tendency to saturate, but yields a magnetic moment value of only 1.12 μB/f.u. in 70 kOe. The value of magnetization of nanocrystalline sample at 5 K in 70 kOe field is slightly larger and is 1.38 μB/f.u. which is probably due to the surface moments of the nanoparticle samples. Both the samples show Curie-Weiss-like behaviour in their paramagnetic state.

EFFECT OF PRE-ALLOYING CONDITION ON THE BULK AMORPHOUS ALLOY ND(60)FE(30)AL(10).

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

OCONNOR,A.S.; LEWIS,L.H.; MCCALLUM,R.W.

Bulk metallic glasses are materials that require only modest cooling rates to obtain amorphous solids directly from the melt. Nd{sub 60}Fe{sub 30}Al{sub 10} has been reported to be a ferromagnetic bulk metallic glass that exhibits high coercivity, a combination unlike conventional Nd-based amorphous magnetic alloys. To clarify the relationship between short-range order and high coercivity in glassy Nd{sub 60}Fe{sub 30}Al{sub 10}, experiments were performed to verify the existence of a homogeneous liquid state prior to rapid solidification. Alloys were prepared by various pre-alloying routes and then melt-spun. Arc-melted alloys were prepared for melt spinning using three different protocols involving: (1)more » alloying all three elements at once, (2) forming a Nd-Fe alloy which was subsequently alloyed with Al, and (3) forming a Fe-Al alloy for subsequent alloying with Nd. XRD, DTA, and magnetic measurement data from the resultant ribbons indicate significant differences in both the glassy fraction and the crystalline phase present in the as-spun material. These observed differences are attributed to the presence of highly stable nanoscopic aluminide-and/or silicide-phases, or motes, present in the melt prior to solidification. These motes would affect the short-range order and coercivity of the resultant glassy state and are anticipated to provide heterogeneous nucleation sites for crystallization.« less

Robustness of edge states in topological quantum dots against global electric field

NASA Astrophysics Data System (ADS)

Qu, Jin-Xian; Zhang, Shu-Hui; Liu, Ding-Yang; Wang, Ping; Yang, Wen

2017-07-01

The topological insulator has attracted increasing attention as a new state of quantum matter featured by the symmetry-protected edge states. Although the qualitative robustness of the edge states against local perturbations has been well established, it is not clear how these topological edge states respond quantitatively to a global perturbation. Here, we study the response of topological edge states in a HgTe quantum dot to an external in-plane electric field—a paradigmatic global perturbation in solid-state environments. We find that the stability of the topological edge state could be larger than that of the ground bulk state by several orders of magnitudes. This robustness may be verified by standard transport measurements in the Coulomb blockage regime. Our work may pave the way towards utilizing these topological edge states as stable memory devices for charge and/or spin information and stable emitter of single terahertz photons or entangled terahertz photon pairs for quantum communication.

Multiple caloric effects in (Ba0.865Ca0.135Zr0.1089Ti0.8811Fe0.01)O3 ferroelectric ceramic

NASA Astrophysics Data System (ADS)

Patel, Satyanarayan; Chauhan, Aditya; Vaish, Rahul

2015-07-01

Multiple caloric effects have been investigated for Fe-doped bulk (Ba0.865Ca0.135Zr0.1089Ti0.8811Fe0.01)O3 (BCZTO-Fe) ferroelectric ceramic. Indirect predictions were made using Maxwell's relations in conjunction with data from experimental observations. It was revealed that bulk BCZTO-Fe has huge untapped potential for solid-state refrigeration. A peak electrocaloric effect of 0.45 K (347 K) was predicted for 0-3 kV.mm-1 electric field, significantly higher than other BCZTO based materials. A maximum elastocaloric cooling of 1.4 K (298 K) was achieved for applied stress of 0-200 MPa. Finally, an unforeseen component of electric field driven caloric effect has been reported as inverse piezocaloric effect, with a maximum temperature change of 0.28 K (298 K).

3-D Distribution of Retained Colloids in Unsaturated Porous Media

NASA Astrophysics Data System (ADS)

Morales, V. L.; Perez-Reche, F. J.; Holzner, M.; Kinzelbach, W. K.; Otten, W.

2013-12-01

It is well accepted that colloid transport processes in porous media differ substantially between water saturated and unsaturated conditions. Differences are frequently ascribed to colloid immobilization by association with interfaces with the gas, as well as to restrictions of the liquid medium through which colloids are transported. Such factors depend on interfacial conditions provided by the water saturation of the porous medium. Yet, the current understanding of the importance of colloid retention at gas interfaces is based on observations of single pores or two-dimensional pore network representations, leaving open the question of their statistical significance when all pores in the medium are considered. In order to address this question, column experiments were performed using a model porous medium of glass beads through which colloidal silver particles were transported for conditions of varying water content. X-ray microtomography was subsequently employed as a non-destructive imaging technique to obtain pore-scale information of the entire column regarding: i) the presence and distribution of the four main locations where colloids can become retained (interfaces with the liquid-solid, gas-liquid and gas-solid, and the bulk liquid), ii) deposition profiles of colloids along the column classified by the available retention location, iii) morphological characteristics of the deposited colloidal aggregates, and iv) channel widths of 3-dimensional pore-water network representations. The results presented provide, for the first time, a direct statistical evaluation on the significance of colloid retention by attachment to the liquid-solid, gas-liquid, gas-solid interfaces, and by straining in the bulk liquid. Additionally, an effective-pore structure characteristic is proposed to improve predictions of mass removal by straining under various water saturations. A) Unsaturated conditions. B) Saturated conditions. Left: Tomograph slice illustrating with false coloring Regions Of Interest corresponding to retention locations at the gas-liquid (purple), gas-solid (white) and solid-liquid interface (blue), and the bulk liquid (teal). Right: Deposition profiles of silver colloids (Ag) per retention location (T: total, GLI: gas-liquid interface, GSI: gas-solid interface, SLI: solid-liquid interface, L: bulk liquid) (Top). Depth profiles of the volume occupied by each retention location (Middle). Normalized deposition profiles of silver volume retained by its corresponding retention-location volume (Bottom).

Effect of surface morphology on drag and roughness sublayer in flows over regular roughness elements

NASA Astrophysics Data System (ADS)

Placidi, Marco; Ganapathisubramani, Bharathram

2014-11-01

The effects of systematically varied roughness morphology on bulk drag and on the spatial structure of turbulent boundary layers are examined by performing a series of wind tunnel experiments. In this study, rough surfaces consisting of regularly and uniformly distributed LEGO™ bricks are employed. Twelve different patterns are adopted in order to methodically examine the individual effects of frontal solidity (λF, frontal area of the roughness elements per unit wall-parallel area) and plan solidity (λP, plan area of roughness elements per unit wall-parallel area), on both the bulk drag and the turbulence structure. A floating element friction balance based on Krogstad & Efros (2010) was designed and manufactured to measure the drag generated by the different surfaces. In parallel, high resolution planar and stereoscopic Particle Image Velocimetry (PIV) was applied to investigate the flow features. This talk will focus on the effects of each solidity parameter on the bulk drag and attempt to relate the observed trends to the flow structures in the roughness sublayer. Currently at City University London.

Experimental heat capacities, excess entropies, and magnetic properties of bulk and nano Fe3O4-Co3O4 and Fe3O4-Mn3O4 spinel solid solutions

NASA Astrophysics Data System (ADS)

Schliesser, Jacob M.; Huang, Baiyu; Sahu, Sulata K.; Asplund, Megan; Navrotsky, Alexandra; Woodfield, Brian F.

2018-03-01

We have measured the heat capacities of several well-characterized bulk and nanophase Fe3O4-Co3O4 and Fe3O4-Mn3O4 spinel solid solution samples from which magnetic properties of transitions and third-law entropies have been determined. The magnetic transitions show several features common to effects of particle and magnetic domain sizes. From the standard molar entropies, excess entropies of mixing have been generated for these solid solutions and compared with configurational entropies determined previously by assuming appropriate cation and valence distributions. The vibrational and magnetic excess entropies for bulk materials are comparable in magnitude to the respective configurational entropies indicating that excess entropies of mixing must be included when analyzing entropies of mixing. The excess entropies for nanophase materials are even larger than the configurational entropies. Changes in valence, cation distribution, bonding and microstructure between the mixing ions are the likely sources of the positive excess entropies of mixing.

Freezing Temperatures, Ice Nanotubes Structures, and Proton Ordering of TIP4P/ICE Water inside Single Wall Carbon Nanotubes.

PubMed

Pugliese, P; Conde, M M; Rovere, M; Gallo, P

2017-11-16

A very recent experimental paper importantly and unexpectedly showed that water in carbon nanotubes is already in the solid ordered phase at the temperature where bulk water boils. The water models used so far in literature for molecular dynamics simulations in carbon nanotubes show freezing temperatures lower than the experiments. We present here results from molecular dynamics simulations of water inside single walled carbon nanotubes using an extremely realistic model for both liquid and icy water, the TIP4P/ICE. The water behavior inside nanotubes of different diameters has been studied upon cooling along the isobars at ambient pressure starting from temperatures where water is in a liquid state. We studied the liquid/solid transition, and we observed freezing temperatures higher than in bulk water and that depend on the diameter of the nanotube. The maximum freezing temperature found is 390 K, which is in remarkable agreement with the recent experimental measurements. We have also analyzed the ice structure called "ice nanotube" that water forms inside the single walled carbon nanotubes when it freezes. The ice forms observed are in agreement with previous results obtained with different water models. A novel finding, a partial proton ordering, is evidenced in our ice nanotubes at finite temperature.

The Application of Modern Powder Characterisation Methods in Product and Process Development of Solid Dosage Forms.

PubMed

Freeman, Tim; Brockbank, Katrina; Armstrong, Brian

2015-01-01

The pharmaceutical industry still produces the vast majority of their products, from powdered ingredients, in the form of solid doses. Despite their ubiquity, powders are difficult materials to characterise and understand, as evidenced by the frequent problems encountered during manufacture. The reason for this is their complex rheological behaviour coupled with numerous environmental variations, such as humidity. Equally, the range of processes used to manipulate powders subject them to extremes of stress from high compaction loads seen in compactors to the dispersed state seen in fluidised bed dryers. Thus, it is evident that ensuring that the powders characteristics are compatible with the way they are to be processed is a clear prerequisite for today's Quality by Design driven manufacturing. Modern, computer controlled instrumental techniques, including the dynamic, bulk and shear property measurements have enabled direct measurements of a powders response to aeration, consolidation and flow rate - all at low stresses - as well as quantifying shear and bulk properties (such as density, compressibility and permeability). In order to demonstrate how fully characterising a powder can be used in the design, operation and troubleshooting of processes, this paper will present examples of common pharmaceutical unit operations and the different powder characteristics that most influence the performance of each.

A study of suppressed formation of low-conductivity phases in doped Li 7La 3Zr 2O 12 garnets by in situ neutron diffraction

DOE PAGES

Chen, Yan; Rangasamy, Ezhiylmurugan; dela Cruz, Clarina R.; ...

2015-09-28

Doped Li 7La 3Zr 2O 12 garnets, oxide-based solids with good Li + conductivity and compatibility, show great potential as leading electrolyte material candidates for all-solid-state lithium ion batteries. Still yet, the conductive bulk usually suffers from the presence of secondary phases and the transition towards a low-conductivity tetragonal phase during synthesis. Dopants are designed to stabilize the high-conductive cubic phase and suppress the formation of the low-conductivity phases. In situ neutron diffraction enables a direct observation of the doping effects by monitoring the phase evolutions during garnet synthesis. It reveals the reaction mechanism involving the temporary presence of intermediatemore » phases. The off-stoichiometry due to the liquid Li 2CO 3 evaporation leads to the residual of the low-conductivity intermediate phase in the as-synthesized bulk. Appropriate doping of an active element may alter the component of the intermediate phases and promote the completion of the reaction. While the dopants aid to stabilize most of the cubic phase, a small amount of tetragonal phase tends to form under a diffusion process. Lastly, the in situ observations provide the guideline of process optimization to suppress the formation of unwanted low-conductivity phases.« less

Quantized transport and steady states of Floquet topological insulators

NASA Astrophysics Data System (ADS)

Esin, Iliya; Rudner, Mark S.; Refael, Gil; Lindner, Netanel H.

2018-06-01

Robust electronic edge or surface modes play key roles in the fascinating quantized responses exhibited by topological materials. Even in trivial materials, topological bands and edge states can be induced dynamically by a time-periodic drive. Such Floquet topological insulators (FTIs) inherently exist out of equilibrium; the extent to which they can host quantized transport, which depends on the steady-state population of their dynamically induced edge states, remains a crucial question. In this work, we obtain the steady states of two-dimensional FTIs in the presence of the natural dissipation mechanisms present in solid state systems. We give conditions under which the steady-state distribution resembles that of a topological insulator in the Floquet basis. In this state, the distribution in the Floquet edge modes exhibits a sharp feature akin to a Fermi level, while the bulk hosts a small density of excitations. We determine the regimes where topological edge-state transport persists and can be observed in FTIs.

Cell Model Of A Disordered Solid

NASA Technical Reports Server (NTRS)

Peng, Steven T. J.; Landel, Robert F.; Moacanin, Jovan; Simha, Robert; Papazoglou, Elizabeth

1990-01-01

Elastic properties predicted from first principles. Paper discusses generalization of cell theory of disordered (non-crystaline) solid to include anisotropic stresses. Study part of continuing effort to understand macroscopic stress-and-strain properties of solid materials in terms of microscopic physical phenomena. Emphasis on derivation, from first principles, of bulk, shear, and Young's moduli of glassy material at zero absolute temperature.

Investigation of phase segregation using Rietveld refinement in Mg doped BaTiO3 solid solutions and their ferroelectric properties

NASA Astrophysics Data System (ADS)

Aanchal, Kaur, Kiranpreet; Singh, Anupinder; Singh, Mandeep

2018-05-01

Ba(1-x) Mgx Ti O3 (BMT) samples were synthesised using solid state reaction route with `x' varying from 0.025 to 0.10. The structural and ferroelectric properties of the bulk samples were investigated. The XRD analysis shows the presence of two phases, the first phase being magnesium doped BT (space group P4mm) and the second phase being Ba2TiO4 (space group Pna21). The tetragonal phase was found to be the major phase in the samples. The double phase Rietveld refinement was done and the weight percentage of orthorhombic phase was found to vary from 3.43% to 6.96% for x varying from 0.025≤x≤0.10. The P - E measurements reveal that all the samples exhibit lossy behaviour.

TaRh2B2 and NbRh2B2: Superconductors with a chiral noncentrosymmetric crystal structure.

PubMed

Carnicom, Elizabeth M; Xie, Weiwei; Klimczuk, Tomasz; Lin, Jingjing; Górnicka, Karolina; Sobczak, Zuzanna; Ong, Nai Phuan; Cava, Robert J

2018-05-01

It is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials-even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties of superconductors is widely appreciated, although its study presents substantial challenges. The effect of a lack of a center of symmetry in a crystal structure, for example, has long been understood to necessitate that the wave function of the collective electron state that gives rise to superconductivity has to be more complex than usual. However, few nonhypothetical materials, if any, have actually been proven to display exotic superconducting properties as a result. We introduce two new superconductors that in addition to having noncentrosymmetric crystal structures also have chiral crystal structures. Because the wave function of electrons in solids is particularly sensitive to the host material's symmetry, crystal structure chirality is expected to have a substantial effect on their superconducting wave functions. Our two experimentally obtained chiral noncentrosymmetric superconducting materials have transition temperatures to superconductivity that are easily experimentally accessible, and our basic property characterization suggests that their superconducting properties may be unusual. We propose that their study may allow for a more in-depth understanding of how chirality influences the properties of superconductors and devices that incorporate them.

Thermodynamics of phase-separating nanoalloys: Single particles and particle assemblies

NASA Astrophysics Data System (ADS)

Fèvre, Mathieu; Le Bouar, Yann; Finel, Alphonse

2018-05-01

The aim of this paper is to investigate the consequences of finite-size effects on the thermodynamics of nanoparticle assemblies and isolated particles. We consider a binary phase-separating alloy with a negligible atomic size mismatch, and equilibrium states are computed using off-lattice Monte Carlo simulations in several thermodynamic ensembles. First, a semi-grand-canonical ensemble is used to describe infinite assemblies of particles with the same size. When decreasing the particle size, we obtain a significant decrease of the solid/liquid transition temperatures as well as a growing asymmetry of the solid-state miscibility gap related to surface segregation effects. Second, a canonical ensemble is used to analyze the thermodynamic equilibrium of finite monodisperse particle assemblies. Using a general thermodynamic formulation, we show that a particle assembly may split into two subassemblies of identical particles. Moreover, if the overall average canonical concentration belongs to a discrete spectrum, the subassembly concentrations are equal to the semi-grand-canonical equilibrium ones. We also show that the equilibrium of a particle assembly with a prescribed size distribution combines a size effect and the fact that a given particle size assembly can adopt two configurations. Finally, we have considered the thermodynamics of an isolated particle to analyze whether a phase separation can be defined within a particle. When studying rather large nanoparticles, we found that the region in which a two-phase domain can be identified inside a particle is well below the bulk phase diagram, but the concentration of the homogeneous core remains very close to the bulk solubility limit.

BIOREACTOR LANDFILLS, THEORETICAL ADVANTAGES AND RESEARCH CHALLENGES

EPA Science Inventory

Bioreactor landfills are municipal solid waste landfills that utilize bulk liquids in an effort to accelerate solid waste degradation. There are few potential benefits for operating a MSW landfill as a bioreactor. These include leachate treatment and management, increase in the s...

From solid to liquid: Assessing the release of carbon from soil into solution in response to forest management

NASA Astrophysics Data System (ADS)

James, J. N.; Gross, C. D.; Butman, D. E.; Harrison, R. B.

2016-12-01

Dissolved organic matter (DOM) is a crucial conduit for internal cycling of carbon within soils as well as for the transfer of organic matter out of soil and into aquatic systems. Little is known about how the quantity, quality, lability and chemical characteristics of DOM changes in response to human management of forest soils. To examine the processes that release soil organic matter (SOM) into solution, we gathered samples from adjacent native and industrially managed Eucalyptus grandis plantation forests across Sao Paulo State, Brazil and from adjacent old-growth and Douglas-fir (Pseudotsuga menzisii) plantation forests in the coastal Pacific Northwest. Samples from each soil horizon were taken from soil profiles excavated to at least 1.5 m at each site. Water extractable organic matter (WEOM) was extracted twice from each sample using 0.5 M K2SO4 and Milli-Q water to quantify both dissolved and exchange phase organic matter. These extracts were measured for total organic carbon (TOC), 13C and 14C, and chemical characteristics were assessed by fluorescence spectroscopy (EEMs and SUVA254). At the same time, solid phase characteristics of the soil samples were quantified, including bulk density, pH, total carbon and nitrogen, microbial biomass, and 13C and 14C. Characterization of bulk SOM was undertaken by Fourier Transform Infrared Spectroscopy (FTIR) by subtracting mineral matrix spectra of each sample from the bulk spectra. Organic matter lability was assessed by incubations using difference in TOC for WEOM extracts and repeated measurement of CO2 efflux for bulk SOM. All together, these analyses permit a unique snapshot of the natural separation of organic matter from solid into liquid phase through the entire soil profile. Initial results reveal that small but measureable quantities of WEOM may be released from deep B and C horizons in soil, and that this material is labile to microbial decomposition. By identifying differences in SOM and DOM cycling due to forest management, this study aims to connect human management of terrestrial forest ecosystems to the transport of organic matter from surface and subsurface horizons to freshwater ecosystems, where it forms a major component of aquatic food webs.

29 CFR 1915.13 - Cleaning and other cold work.

Code of Federal Regulations, 2011 CFR

2011-07-01

...) Spaces containing or having last contained bulk quantities of combustible or flammable liquids or gases; and (2) Spaces containing or having last contained bulk quantities of liquids, gases or solids that... sources of ignition within or near a space that has contained flammable or combustible liquids or gases in...

29 CFR 1915.13 - Cleaning and other cold work.

Code of Federal Regulations, 2013 CFR

2013-07-01

...) Spaces containing or having last contained bulk quantities of combustible or flammable liquids or gases; and (2) Spaces containing or having last contained bulk quantities of liquids, gases or solids that... sources of ignition within or near a space that has contained flammable or combustible liquids or gases in...

29 CFR 1915.13 - Cleaning and other cold work.

Code of Federal Regulations, 2014 CFR

2014-07-01

...) Spaces containing or having last contained bulk quantities of combustible or flammable liquids or gases; and (2) Spaces containing or having last contained bulk quantities of liquids, gases or solids that... sources of ignition within or near a space that has contained flammable or combustible liquids or gases in...

29 CFR 1915.13 - Cleaning and other cold work.

Code of Federal Regulations, 2012 CFR

2012-07-01

...) Spaces containing or having last contained bulk quantities of combustible or flammable liquids or gases; and (2) Spaces containing or having last contained bulk quantities of liquids, gases or solids that... sources of ignition within or near a space that has contained flammable or combustible liquids or gases in...

29 CFR 1915.13 - Cleaning and other cold work.

Code of Federal Regulations, 2010 CFR

2010-07-01

...) Spaces containing or having last contained bulk quantities of combustible or flammable liquids or gases; and (2) Spaces containing or having last contained bulk quantities of liquids, gases or solids that... sources of ignition within or near a space that has contained flammable or combustible liquids or gases in...

75 FR 59617 - Notification of Arrival in U.S. Ports; Certain Dangerous Cargoes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-28

... only included residue quantities of bulk ammonium nitrate or ammonium nitrate fertilizer that remained... ammonium nitrate and propylene oxide cargoes transported on U.S. waters. After consultation with CTAC and...) Propylene oxide, alone or mixed with ethylene oxide. (9) The following bulk solids: (i) Ammonium nitrate...

Iron Cycling in Sediment of the North Atlantic: Preliminary Results from R/V Knorr Expedition 223

NASA Astrophysics Data System (ADS)

Anderson, C. H.; Estes, E. R.; Dyar, M. D.; Murray, R. W.; Spivack, A. J.; Sauvage, J.; McKinley, C. C.; Present, T. M.; Homola, K.; Pockalny, R. A.; D'Hondt, S.

2015-12-01

Iron (Fe) in marine sediments is a significant microbial electron acceptor [Fe(III)] in suboxic conditions and is an electron donor [Fe(II)] in oxic conditions. In the transition from oxic to suboxic sediment, a portion of solid Fe is reduced and mobilized as soluble Fe(II) into interstitial water during the oxidation of organic matter. The presence of Fe and its oxidation state in oxic sediment provides insight into an important metabolic and mineral reaction pathway in subseafloor sediment. We recovered bulk sediment and interstitial water at western North Atlantic sites during Expedition 223 on the R/V Knorr in November, 2014. The expedition targeted regions with predominantly oxic sediment and regions with predominantly anoxic sediment, ideal for investigating redox Fe cycling between solid and aqueous phases. At Site 10 (14.4008N, 50.6209W, 4455m water depth), interstitial dissolved oxygen is depleted within the upper few meters of sediment. At Site 12 (29.6767N, 58.3285W, 5637m water depth), interstitial dissolved oxygen is present throughout the cored sediment column (10s of meters). Here we present total solid Fe concentration for 45 bulk sediment samples and total aqueous Fe and Mn concentrations for 50 interstitial water samples analyzed via ICP-ES. We additionally present Fe(II) and Fe(III) speciation results from 10 solid sediment samples determined by Mossbauer spectroscopy. We trace downcore fluctuations in Fe in solid and aqueous phases to understand Fe cycling in oxic, suboxic, and transitional regimes. Our preliminary data indicate that solid Fe concentration ranges from 4-6 wt % at the oxic site; aqueous Fe ranges from below detection to 20μM and aqueous Mn ranges from 1 to 125 μM at the anoxic site. In the anoxic sediment (Site 10), 86-90% of the total Fe is oxidized [Fe(III)] and 10-14% as reduced [Fe(II)], compared to 3-6% as reduced [Fe(II)] at the oxic site (Site 12), even in sediment as old as 25 million years.

Investigation of the asymptotic state of rotating turbulence using large-eddy simulation

NASA Technical Reports Server (NTRS)

Squires, Kyle D.; Chasnov, Jeffrey R.; Mansour, Nagi N.; Cambon, Claude

1993-01-01

Study of turbulent flows in rotating reference frames has long been an area of considerable scientific and engineering interest. Because of its importance, the subject of turbulence in rotating reference frames has motivated over the years a large number of theoretical, experimental, and computational studies. The bulk of these previous works has served to demonstrate that the effect of system rotation on turbulence is subtle and remains exceedingly difficult to predict. A rotating flow of particular interest in many studies, including the present work, is examination of the effect of solid-body rotation on an initially isotropic turbulent flow. One of the principal reasons for the interest in this flow is that it represents the most basic turbulent flow whose structure is altered by system rotation but without the complicating effects introduced by mean strains or flow inhomogeneities. The assumption of statistical homogeneity considerably simplifies analysis and computation. The principal objective of the present study has been to examine the asymptotic state of solid-body rotation applied to an initially isotropic, high Reynolds number turbulent flow. Of particular interest has been to determine the degree of two-dimensionalization and the existence of asymptotic self-similar states in homogeneous rotating turbulence.

Diffusive and rotational dynamics of condensed n-H2 confined in MCM-41

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

Prisk, Timothy R; Bryan, Matthew; Sokol, Paul E

2014-01-01

In this paper, we report an inelastic neutron scattering study of liquid and solid n-H2 confined within MCM-41. This is a high surface area, mesoporous silica glass with a narrow pore size distribution centered at 3.5 nm. The scattering data provides information about the diffusive and rotational dynamics of the adsorbed n-H2 at low temperatures. In the liquid state, the neutron scattering data demonstrates that only a fraction of the adsorbed o-H2 is mobile on the picosecond time scale. This mobile fraction undergoes liquid-like jump diffusion, and values for the residence time t and effective mean-squared displacement hu2i are reportedmore » as a function of pore filling. In the solid state, the rotational energy levels of adsorbed H2 are strongly perturbed from their free quantum rotor behavior in the bulk solid. The underlying orientational potential of the hindered rotors is due to the surface roughness and heterogeneity of the MCM-41 pore walls. This potential is compared to the hindering potential of other porous silicas, such as Vycor. Strong selective adsorption makes the interfacial layer rich in o-H2, leaving the inner core volume consisting of a depleted mixture of o-H2 and p-H2.« less

The upper critical field of filamentary Nb3Sn conductors

NASA Astrophysics Data System (ADS)

Godeke, A.; Jewell, M. C.; Fischer, C. M.; Squitieri, A. A.; Lee, P. J.; Larbalestier, D. C.

2005-05-01

We have examined the upper critical field of a large and representative set of present multifilamentary Nb3Sn wires and one bulk sample over a temperature range from 1.4 K up to the zero-field critical temperature. Since all present wires use a solid-state diffusion reaction to form the A15 layers, inhomogeneities with respect to Sn content are inevitable, in contrast to some previously studied homogeneous samples. Our study emphasizes the effects that these inevitable inhomogeneities have on the field-temperature phase boundary. The property inhomogeneities are extracted from field-dependent resistive transitions which we find broaden with increasing inhomogeneity. The upper 90%-99% of the transitions clearly separates alloyed and binary wires but a pure, Cu-free binary bulk sample also exhibits a zero-temperature critical field that is comparable to the ternary wires. The highest μ0Hc2 detected in the ternary wires are remarkably constant: The highest zero-temperature upper critical fields and zero-field critical temperatures fall within 29.5±0.3 and 17.8±0.3K, respectively, independent of the wire layout. The complete field-temperature phase boundary can be described very well with the relatively simple Maki-DeGennes model using a two-parameter fit, independent of composition, strain state, sample layout, or applied critical state criterion.

In-Vessel Composting of Simulated Long-Term Missions Space-Related Solid Wastes

NASA Technical Reports Server (NTRS)

Rodriguez-Carias, Abner A.; Sager, John; Krumins, Valdis; Strayer, Richard; Hummerick, Mary; Roberts, Michael S.

2002-01-01

Reduction and stabilization of solid wastes generated during space missions is a major concern for the Advanced Life Support - Resource Recovery program at the NASA, Kennedy Space Center. Solid wastes provide substrates for pathogen proliferation, produce strong odor, and increase storage requirements during space missions. A five periods experiment was conducted to evaluate the Space Operation Bioconverter (SOB), an in vessel composting system, as a biological processing technology to reduce and stabilize simulated long-term missions space related solid-wastes (SRSW). For all periods, SRSW were sorted into components with fast (FBD) and slow (SBD) biodegradability. Uneaten food and plastic were used as a major FBD and SBD components, respectively. Compost temperature (C), CO2 production (%), mass reduction (%), and final pH were utilized as criteria to determine compost quality. In period 1, SOB was loaded with a 55% FBD: 45% SBD mixture and was allowed to compost for 7 days. An eleven day second composting period was conducted loading the SOB with 45% pre-composted SRSW and 55% FBD. Period 3 and 4 evaluated the use of styrofoam as a bulking agent and the substitution of regular by degradable plastic on the composting characteristics of SRSW, respectively. The use of ceramic as a bulking agent and the relationship between initial FBD mass and heat production was investigated in period 5. Composting SRSW resulted in an acidic fermentation with a minor increase in compost temperature, low CO2 production, and slightly mass reduction. Addition of styrofoam as a bulking agent and substitution of regular by biodegradable plastic improved the composting characteristics of SRSW, as evidenced by higher pH, CO2 production, compost temperature and mass reduction. Ceramic as a bulking agent and increase the initial FBD mass (4.4 kg) did not improve the composting process. In summary, the SOB is a potential biological technology for reduction and stabilization of mission space-related solid wastes. However, the success of the composting process may depend of the physical characteristics (particle size, porosity, structure, texture) of the SBD components which would require pre-processing of solid wastes before placing them in the SOB.

Controlling light’s helicity at the source: orbital angular momentum states from lasers

PubMed Central

2017-01-01

Optical modes that carry orbital angular momentum (OAM) are routinely produced external to the laser cavity and have found a variety of applications, thus increasing the demand for integrated solutions for their production. Yet such modes are notoriously difficult to produce from lasers due to the strict symmetry requirements for their creation, together with the need to break the degeneracy in helicity. Here, we review the progress made since 1992 in producing such twisted light modes directly at the source, from gas to solid-state lasers, bulk to integrated on-chip solutions, through to generic devices for on-demand OAM in both scalar and vector forms. This article is part of the themed issue ‘Optical orbital angular momentum’. PMID:28069767

Quantum electronic stress: density-functional-theory formulation and physical manifestation.

PubMed

Hu, Hao; Liu, Miao; Wang, Z F; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

2012-08-03

The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a quantum analog of classical Hooke's law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

Gd Ba Cu O bulk superconductors fabricated by a seeded infiltration growth technique under reduced oxygen partial pressure

NASA Astrophysics Data System (ADS)

Iida, K.; Babu, N. H.; Shi, Y. H.; Cardwell, D. A.; Murakami, M.

2006-06-01

Single-grain Gd-Ba-Cu-O (GdBCO) bulk superconductors have been grown by a seeded infiltration and growth (SIG) technique under a 1% O2+N2 atmosphere using a generic MgO-doped Nd-Ba-Cu-O (MgO-NdBCO) seed placed on the sample surface at room temperature (the so-called the cold-seeding method). Partial melting of the MgO-NdBCO seeds fabricated in air under notionally identical thermal processing conditions, however, limited the reliability of this bulk GdBCO single-grain process. The observed seed decomposition is attributed to the dependence of the peritectic temperature Tp of MgO-doped Nd1+xBa2-xCu3Oy solid solution (MgO-doped Nd-123ss, where ss indicates solid solution) compounds on both oxygen partial pressure during the melt process and the level of solid solution (x). The peritectic decomposition temperature of MgO-doped Nd-123ss, with x ranging from 0 to 0.5 under p(O2) = 1.00 atm, was observed to remain constant at 1120 °C. Tp was observed to decrease linearly as a function of solid solution level, on the other hand, under oxygen partial pressures of both p(O2) = 0.21 and 0.01 atm. Based on these results, MgO-doped NdBCO seed crystals should be grown under reduced oxygen partial pressure in order to obtain a stable MgO-doped NdBCO seed crystal suitable for cold-seeding processes of large-grain (RE)BCO bulk superconductors (where RE is a rare earth element).

Simultaneous probing of bulk liquid phase and catalytic gas-liquid-solid interface under working conditions using attenuated total reflection infrared spectroscopy

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

Meemken, Fabian; Müller, Philipp; Hungerbühler, Konrad

Design and performance of a reactor set-up for attenuated total reflection infrared (ATR-IR) spectroscopy suitable for simultaneous reaction monitoring of bulk liquid and catalytic solid-liquid-gas interfaces under working conditions are presented. As advancement of in situ spectroscopy an operando methodology for gas-liquid-solid reaction monitoring was developed that simultaneously combines catalytic activity and molecular level detection at the catalytically active site of the same sample. Semi-batch reactor conditions are achieved with the analytical set-up by implementing the ATR-IR flow-through cell in a recycle reactor system and integrating a specifically designed gas feeding system coupled with a bubble trap. By the usemore » of only one spectrometer the design of the new ATR-IR reactor cell allows for simultaneous detection of the bulk liquid and the catalytic interface during the working reaction. Holding two internal reflection elements (IRE) the sample compartments of the horizontally movable cell are consecutively flushed with reaction solution and pneumatically actuated, rapid switching of the cell (<1 s) enables to quasi simultaneously follow the heterogeneously catalysed reaction at the catalytic interface on a catalyst-coated IRE and in the bulk liquid on a blank IRE. For a complex heterogeneous reaction, the asymmetric hydrogenation of 2,2,2-trifluoroacetophenone on chirally modified Pt catalyst the elucidation of catalytic activity/enantioselectivity coupled with simultaneous monitoring of the catalytic solid-liquid-gas interface is shown. Both catalytic activity and enantioselectivity are strongly dependent on the experimental conditions. The opportunity to gain improved understanding by coupling measurements of catalytic performance and spectroscopic detection is presented. In addition, the applicability of modulation excitation spectroscopy and phase-sensitive detection are demonstrated.« less

On the surface-to-bulk mode conversion of Rayleigh waves.

NASA Technical Reports Server (NTRS)

Chang, C.-P.; Tuan, H.-S.

1973-01-01

Surface-to-bulk wave conversion phenomena occurring at a discontinuity characterized by a surface contour deformation are shown to be usable as a means for tapping Rayleigh waves in a nonpiezoelectric solid. A boundary perturbation technique is used in the treatment of the mode conversion problem. A systematic procedure is presented for calculating not only the first-order scattered waves, which include the reflected surface wave and the converted bulk wave, but also the higher order terms.

Simulation of Solid-State Weld Microstructures in Ti-17 via Thermal and Thermo- Mechanical Exposures

NASA Astrophysics Data System (ADS)

Orsborn, Jonathan

Solid-state welding processes are very important to the advancement of aviation technology; since they enable the joining of dissimilar metals without the additional weight and bulk of fastening systems, the processes can create for stronger and lighter parts to increase payload and efficiency. However, since the processes are not equilibrium, not much is understood about what happens to the materials during the process. During a solid-state weld, the materials being welded are exposed to rapid heating rates, high maximum temperatures, large and varying amounts of deformation, short hold times at temperature, and fast cooling rates. Due to the dynamic nature of the process it is very hard to measure the strains and temperatures experienced by the materials. This work attempted to simulate the microstructures observed in solid-state welds of Ti-5Al-2Sn-2Zr-4Cr-4Mo, or Ti-17. If the microstructures could be replicated in a controlled and repeatable fashion, then perhaps the conditions of the welding process could be indirectly determined. The simulations were performed by rapidly heating Ti-17 specimens, holding them for a very short time, and rapidly cooling. Some of the samples were also subjected to deformation while at high temperatures. The microstructures resulting from the thermal and thermo-mechanical exposures were then compared with microstructures from an actual solid-state weld of Ti-17. It was determined that the presence of untransformed secondary alpha indicates the temperature did not exceed the beta transus of the alloy (˜900 °C), the presence of untransformed primary alpha indicates that the temperature did not exceed ˜1100 °C, homogenized beta grains indicate that the temperature did exceed 1100°C, and the presence of ghost alpha is indicative that the temperature likely exceeded ˜950 °C. These numbers are rough estimates, as time at temperature and heating rate both factor into the process, and shorter times at higher temperatures can sometimes produce results similar to longer times at lower temperatures. It was also determined that ghost alpha is a conglomeration of alpha laths with many different morphological orientations and crystallographic orientations, with beta present between the laths.

Soft X-ray characterization technique for Li batteries under operating conditions.

PubMed

Petersburg, Cole F; Daniel, Robert C; Jaye, Cherno; Fischer, Daniel A; Alamgir, Faisal M

2009-09-01

O K-edge and Co L-edge near-edge X-ray absorption fine structure has been used to examine the cathode of an intact solid-state lithium ion battery. The novel technique allowed for the simultaneous acquisition of partial electron yield and fluorescence yield data during the first charge cycle of a LiCoO(2)-based battery below the intercalation voltage. The chemical environments of oxygen and cobalt at the surface are shown to differ chemically from those in the bulk. The present design enables a wide variety of in situ spectroscopies, microscopies and scattering techniques.

Mechanical Properties of Mg2Si/Mg Composites via Powder Metallurgy Process

NASA Astrophysics Data System (ADS)

Muramatsu, Hiroshi; Kondoh, Katsuyoshi; Yuasa, Eiji; Aizawa, Tatsuhiko

The mechanical properties of the Mg2Si/Mg composites solid-state synthesized from the mixed Mg-Si powders have been investigated. The macro-hardness (HRE) and the tensile strength of the composites increase with increasing the Si content and decreasing the Si size. The particle size of the synthesized Mg2Si depends on the initial Si size; the mechanical properties of the Mg2Si/Mg composite are remarkably improved by using fine Si particles or by decreasing the grain size of Mg matrix grains when the powder mixture was prepared via bulk mechanical alloying process.

Infrared study on the molecular orientation in bulk-heterojunction films based on perylene and 3,4,9,10-perylenetetracarboxylic dianhydride

NASA Astrophysics Data System (ADS)

Seto, Keisuke; Pham, John; Furukawa, Yukio

2012-03-01

Solid-state structures of thin blend films of perylene and 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) formed on the Au surface have been studied by a combination of infrared reflection-absorption spectroscopy and the RATIO method of Debe. In the blend films, PTCDA molecules take the face-on orientation in the whole range of PTCDA contents from 7.5 to 88 mol%. On the other hand, the molecular orientation of perylene molecules changes from edge-on toward random as the PTCDA content increases.

TOXICITY CHARACTERIZATION PROCEDURES FOR ORGANIC TOXICANTS IN BULK SEDIMENTS

EPA Science Inventory

We have been pursuing development of toxicant characterization, isolation, and identification procedures for organic toxicants that can be applied in the context of 10-d solid-phase sediment tests measuring survival and growth of freshwater in the context of 10-d solid-phase sedi...

Iterative absolute electroanalytical approach to characterization of bulk redox conducting systems.

PubMed

Lewera, Adam; Miecznikowski, Krzysztof; Chojak, Malgorzata; Makowski, Oktawian; Golimowski, Jerzy; Kulesza, Pawel J

2004-05-15

A novel electroanalytical approach is proposed here, and it is demonstrated with the direct and simultaneous determination of two unknowns: the concentration of redox sites and the apparent diffusion coefficient for charge propagation in a single crystal of dodecatungstophosphoric acid. This Keggin-type polyoxometalate serves as a model bulk redox conducting inorganic material for solid-state voltammetry. The system has been investigated using an ultramicrodisk working electrode in the absence of external liquid supporting electrolyte. The analytical method requires numerical solution of the combination of two equations in which the first one describes current (or charge) in a well-defined (either spherical or linear) diffusional regime and the second general equation describes chronoamperometric (or normal pulse voltammetric current) under mixed (linear-spherical) conditions. The iterative approach is based on successive approximations through calculation and minimizing the least-squares error function. The method is fairly universal, and in principle, it can be extended to the investigation of other bulk systems including sol-gel processed materials, redox melts, and solutions on condition that they are electroactive and well behaved, they contain redox centers at sufficiently high level, and a number of electrons for the redox reaction considered is known.

Chirped circular dielectric gratings for near-unity collection efficiency from quantum emitters in bulk diamond

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

Zheng, Jiabao; Liapis, Andreas C.; Chen, Edward H.

Effcient collection of fluorescence from nitrogen vacancy (NV) centers in diamond underlies the spin-dependent optical read-out that is necessary for quantum information processing and enhanced sensing applications. The optical collection effciency from NVs within diamond substrates is limited primarily due to the high refractive index of diamond and the non-directional dipole emission. Here we introduce a light collection strategy based on chirped, circular dielectric gratings that can be fabricated on a bulk diamond substrate to redirect an emitter’s far-field radiation pattern. Using a genetic optimization algorithm, these grating designs achieve 98.9% collection effciency for the NV zero-phonon emission line, collectedmore » from the back surface of the diamond with an objective of aperture 0.9. Across the broadband emission spectrum of the NV (600-800 nm), the chirped grating achieves 82.2% collection e ciency into a numerical aperture of 1.42, corresponding to an oil immersion objective again on the back side of the diamond. Our proposed bulk-dielectric grating structures are applicable to other optically active solid state quantum emitters in high index host materials.« less

Chirped circular dielectric gratings for near-unity collection efficiency from quantum emitters in bulk diamond

DOE PAGES

Zheng, Jiabao; Liapis, Andreas C.; Chen, Edward H.; ...

2017-12-13

Effcient collection of fluorescence from nitrogen vacancy (NV) centers in diamond underlies the spin-dependent optical read-out that is necessary for quantum information processing and enhanced sensing applications. The optical collection effciency from NVs within diamond substrates is limited primarily due to the high refractive index of diamond and the non-directional dipole emission. Here we introduce a light collection strategy based on chirped, circular dielectric gratings that can be fabricated on a bulk diamond substrate to redirect an emitter’s far-field radiation pattern. Using a genetic optimization algorithm, these grating designs achieve 98.9% collection effciency for the NV zero-phonon emission line, collectedmore » from the back surface of the diamond with an objective of aperture 0.9. Across the broadband emission spectrum of the NV (600-800 nm), the chirped grating achieves 82.2% collection e ciency into a numerical aperture of 1.42, corresponding to an oil immersion objective again on the back side of the diamond. Our proposed bulk-dielectric grating structures are applicable to other optically active solid state quantum emitters in high index host materials.« less

High Temperature Protonic Conductors

NASA Technical Reports Server (NTRS)

Dynys, Fred; Berger, Marie-Helen; Sayir, Ali

2007-01-01

High Temperature Protonic Conductors (HTPC) with the perovskite structure are envisioned for electrochemical membrane applications such as H2 separation, H2 sensors and fuel cells. Successive membrane commercialization is dependent upon addressing issues with H2 permeation rate and environmental stability with CO2 and H2O. HTPC membranes are conventionally fabricated by solid-state sintering. Grain boundaries and the presence of intergranular second phases reduce the proton mobility by orders of magnitude than the bulk crystalline grain. To enhanced protonic mobility, alternative processing routes were evaluated. A laser melt modulation (LMM) process was utilized to fabricate bulk samples, while pulsed laser deposition (PLD) was utilized to fabricate thin film membranes . Sr3Ca(1+x)Nb(2-x)O9 and SrCe(1-x)Y(x)O3 bulk samples were fabricated by LMM. Thin film BaCe(0.85)Y(0.15)O3 membranes were fabricated by PLD on porous substrates. Electron microscopy with chemical mapping was done to characterize the resultant microstructures. High temperature protonic conduction was measured by impedance spectroscopy in wet air or H2 environments. The results demonstrate the advantage of thin film membranes to thick membranes but also reveal the negative impact of defects or nanoscale domains on protonic conductivity.

Spectroscopic characterization of zinc oxide nanorods synthesized by solid-state reaction

NASA Astrophysics Data System (ADS)

Prasad, Virendra; D'Souza, Charlene; Yadav, Deepti; Shaikh, A. J.; Vigneshwaran, Nadanathangam

2006-09-01

Well-crystallized zinc oxide nanorods have been fabricated by single step solid-state reaction using zinc acetate and sodium hydroxide, at room temperature. The sodium lauryl sulfate (SLS) stabilized zinc oxide nanorods were characterized by using X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy and photoluminescence spectroscopy. The X-ray diffraction revealed the wurtzite structure of zinc oxide. The size estimation by XRD and TEM confirmed that the ZnO nanorods are made of single crystals. The growth of zinc oxide crystals into rod shape was found to be closely related to its hexagonal nature. The mass ratio of SLS:ZnO in the nanorods was found to be 1:10 based on the thermogravimetric analysis. Blue shift of photoluminescence emission was noticed in the ZnO nanorods when compared to that of ZnO bulk. FT-IR analysis confirmed the binding of SLS with ZnO nanorods. Apart from ease of preparation, this method has the advantage of eco-friendliness since the solvent and other harmful chemicals were eliminated in the synthesis protocol.

46 CFR 97.55-1 - Master's responsibility.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 4 2013-10-01 2013-10-01 false Master's responsibility. 97.55-1 Section 97.55-1... Carried § 97.55-1 Master's responsibility. Before loading bulk grain or any bulk solid cargo to which § 148.435 of this chapter applies, the master shall have the lighting circuits to cargo compartments in...

46 CFR 97.55-1 - Master's responsibility.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 4 2012-10-01 2012-10-01 false Master's responsibility. 97.55-1 Section 97.55-1... Carried § 97.55-1 Master's responsibility. Before loading bulk grain or any bulk solid cargo to which § 148.435 of this chapter applies, the master shall have the lighting circuits to cargo compartments in...

46 CFR 97.55-1 - Master's responsibility.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 4 2014-10-01 2014-10-01 false Master's responsibility. 97.55-1 Section 97.55-1... Carried § 97.55-1 Master's responsibility. Before loading bulk grain or any bulk solid cargo to which § 148.435 of this chapter applies, the master shall have the lighting circuits to cargo compartments in...

Cellulosic ethanol byproducts as a bulking agent

Treesearch

J.M. Considine; D. Coffin; J.Y. Zhu; D.H. Mann; X. Tang

2017-01-01

Financial enhancement of biomass value prior to pulping requires subsequent use of remaining materials; e.g., high value use of remaining stock material after cellulosic ethanol production would improve the economics for cellulosic ethanol. In this work, use of enzymatic hydrolysis residual solids (EHRS), a cellulosic ethanol byproduct, were investigated as a bulking...

Optimal thermoelectric figure of merit of a molecular junction

NASA Astrophysics Data System (ADS)

Murphy, Padraig; Mukerjee, Subroto; Moore, Joel

2008-10-01

We show that a molecular junction can give large values of the thermoelectric figure of merit ZT , and so it could be used as a solid-state energy-conversion device that operates close to the Carnot efficiency. The mechanism is similar to the Mahan-Sofo model for bulk thermoelectrics—the Lorenz number goes to zero violating the Wiedemann-Franz law while the thermopower remains nonzero. The molecular state through which charge is transported must be weakly coupled to the leads, and the energy level of the state must be of order kBT away from the Fermi energy of the leads. In practice, the figure of merit is limited by the phonon thermal conductance; we show that the largest possible Z Ttilde ( Gtilde thph)-1/2 , where Gtilde thph is the phonon thermal conductance divided by the thermal conductance quantum.

Surface Defects Enhanced Visible Light Photocatalytic H2 Production for Zn-Cd-S Solid Solution.

PubMed

Zhang, Xiaoyan; Zhao, Zhao; Zhang, Wanwan; Zhang, Guoqiang; Qu, Dan; Miao, Xiang; Sun, Shaorui; Sun, Zaicheng

2016-02-10

In order to investigate the defect effect on photocatalytic performance of the visible light photocatalyst, Zn-Cd-S solid solution with surface defects is prepared in the hydrazine hydrate. X-ray photoelectron spectra and photoluminescence results confirm the existence of defects, such as sulfur vacancies, interstitial metal, and Zn and Cd in the low valence state on the top surface of solid solutions. The surface defects can be effectively removed by treating with sulfur vapor. The solid solution with surface defect exhibits a narrower band gap, wider light absorption range, and better photocatalytic perfomance. The optimized solid solution with defects exhibits 571 μmol h(-1) for 50 mg photocatalyst without loading Pt as cocatalyst under visible light irradiation, which is fourfold better than that of sulfur vapor treated samples. The wavelength dependence of photocatalytic activity discloses that the enhancement happens at each wavelength within the whole absorption range. The theoretical calculation shows that the surface defects induce the conduction band minimum and valence band maximum shift downward and upward, respectively. This constructs a type I junction between bulk and surface of solid solution, which promotes the migration of photogenerated charges toward the surface of nanostructure and leads to enhanced photocatalytic activity. Thus a new method to construct highly efficient visible light photocatalysts is opened. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Surface and bulk crystallization of amorphous solid water films: Confirmation of “top-down” crystallization

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

Yuan, Chunqing; Smith, R. Scott; Kay, Bruce D.

2016-01-11

Here, the crystallization kinetics of nanoscale amorphous solid water (ASW) films are investigated using temperature-programmed desorption (TPD) and reflection absorption infrared spectroscopy (RAIRS). TPD measurements are used to probe surface crystallization and RAIRS measurements are used to probe bulk crystallization. Isothermal TPD results show that surface crystallization is independent of the film thickness (from 100 to 1000 ML). Conversely, the RAIRS measurements show that the bulk crystallization time increases linearly with increasing film thickness. These results suggest that nucleation and crystallization begin at the ASW/vacuum interface and then the crystallization growth front propagates linearly into the bulk. This mechanism wasmore » confirmed by selective placement of an isotopic layer (5% D 2O in H 2O) at various positions in an ASW (H 2O) film. In this case, the closer the isotopic layer was to the vacuum interface, the earlier the isotopic layer crystallized. These experiments provide direct evidence to confirm that ASW crystallization in vacuum proceeds by a “top-down” crystallization mechanism.« less

A Generalizable Top-Down Nanostructuring Method of Bulk Oxides: Sequential Oxygen-Nitrogen Exchange Reaction.

PubMed

Lee, Lanlee; Kang, Byungwuk; Han, Suyoung; Kim, Hee-Eun; Lee, Moo Dong; Bang, Jin Ho

2018-05-27

A thermal reaction route that induces grain fracture instead of grain growth is devised and developed as a top-down approach to prepare nanostructured oxides from bulk solids. This novel synthesis approach, referred to as the sequential oxygen-nitrogen exchange (SONE) reaction, exploits the reversible anion exchange between oxygen and nitrogen in oxides that is driven by a simple two-step thermal treatment in ammonia and air. Internal stress developed by significant structural rearrangement via the formation of (oxy)nitride and the creation of oxygen vacancies and their subsequent combination into nanopores transforms bulk solid oxides into nanostructured oxides. The SONE reaction can be applicable to most transition metal oxides, and when utilized in a lithium-ion battery, the produced nanostructured materials are superior to their bulk counterparts and even comparable to those produced by conventional bottom-up approaches. Given its simplicity and scalability, this synthesis method could open a new avenue to the development of high-performance nanostructured electrode materials that can meet the industrial demand of cost-effectiveness for mass production. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Equation of state of molten fayalite (Fe2SiO4)

NASA Astrophysics Data System (ADS)

Waller, C.; Liu, Q.; Agee, C. B.; Asimow, P. D.; Lange, R. A.

2010-12-01

We have conducted new equation of state measurements on liquid fayalite (Fe2SiO4) in a collaborative, multi-technique study. Using a shared bulk starting material, we have measured the liquid density, the bulk modulus (K), and its pressure derivative (K’) from 1 atm to 163 GPa using 1-atm double-bob Archimedean and ultrasonic, sink/float, and shock wave techniques to form a coherent, internally consistent equation of state. Previous shock studies of liquid fayalite were conducted up to pressures of 40 GPa1; we extended this data set with two additional pre-heated, molten (1573 K) fayalite shock compression experiments at 121 and 163 GPa. Linear fitting of this data in shock velocity (US)-particle velocity (up) space defines a Hugoniot with an unconstrained zero-pressure intercept that crosses within error at the bulk sound speed (Co) determined by ultrasonic techniques. Fixing the intercept at this ultrasonic value reduces the error on the linear fit and yields the relation: US =1.65(0.02)up+ 2.4377(0.006) km/s. This relationship indicates that the behavior of the liquid is relaxed during shock compression and demonstrates consistency across experimental methods. Likewise, results from new static compression sink/float experiments conducted in piston-cylinder and multi-anvil devices are in agreement with shock wave and ultrasonic data, consistent with an isothermal K=19.4 and K’=5.57 at 1500°C. In solid materials, the Grüneisen parameter (γ) generally decreases upon compression. However, preliminary calculations for γ of this liquid using additional initially solid shock data from Chen et al.(2002) indicate that γ increases upon compression. Using the functional form γ = γo(ρo/ρ)q at a density of 7.65 Mg/m3 yields a q value of -1.77 (γo = 0.41 is known from low-pressure data), which is similar to the reported q values of forsterite2, enstatite3, and anorthite-diopside liquids4. This result shows that iron-bearing mafic to ultramafic silicate liquids follow the same general behavior as iron-free liquids such that -2.0 ≤ q ≤ -1.5 for the compression range 1 ≥ ρo/ρ ≥ 0.50. We will be performing an additional shock wave experiment on initially solid (300 K) fayalite to confirm this result. We will be continuing collaborative equation of state measurements on additional iron-bearing silicate liquids, working to further clarify the properties of melts and their importance to understanding the dynamics of the early magma ocean and of melt migration within the mantle. In particular, understanding the properties of iron-rich silicates and their melts will constrain hypotheses of melting and of iron enrichment for explaining the occurrence and characteristics of ultra-low velocity zones near the CMB.

Role of associated defects in oxygen ion conduction and surface exchange reaction for epitaxial samaria-doped ceria thin films as catalytic coatings

DOE PAGES

Yang, Nan; Shi, Yanuo; Schweiger, Sebastian; ...

2016-05-18

Samaria-doped ceria (SDC) thin films are particularly important for energy and electronic applications such as micro-solid oxide fuel cells, electrolysers, sensors and memristors. In this paper we report a comparative study investigating ionic conductivity and surface reactions for well-grown epitaxial SDC films varying the samaria doping concentration. With increasing doping above 20 mol% of samaria, an enhancement in the defect association was observed by Raman spectroscopy. The role of such defect associates on the films` oxygen ion transport and exchange was investigated by electrochemical impedance spectroscopy and electrochemical strain microscopy (ESM). The measurements reveal that the ionic transport has amore » sharp maximum in ionic conductivity and drop in its activation energy down to 0.6 eV for 20 mol% doping. Increasing the doping concentration further up to 40 mol%, raises the activation energy substantially by a factor of two. We ascribe the sluggish transport kinetics to the "bulk" ionic-near ordering in case of the heavily doped epitaxial films. Analysis of the ESM first order reversal curve measurements indicate that these associated defects may have a beneficial role by lowering the activation of the oxygen exchange "surface" reaction for heavily doped 40 mol% of samaria. We reveal in a model experiment through a solid solution series of samaria doped ceria epitaxial films that the occurrence of associate defects in the bulk affects the surface charging state of the films to increase the exchange rates. Lastly, the implication of these findings are the design of coatings with tuned oxygen surface exchange by control of bulk associate clusters for future electro-catalytic applications.« less

Complete Reversible Refolding of a G-Protein Coupled Receptor on a Solid Support

PubMed Central

Di Bartolo, Natalie; Compton, Emma L. R.; Warne, Tony; Edwards, Patricia C.; Tate, Christopher G.; Schertler, Gebhard F. X.; Booth, Paula J.

2016-01-01

The factors defining the correct folding and stability of integral membrane proteins are poorly understood. Folding of only a few select membrane proteins has been scrutinised, leaving considerable deficiencies in knowledge for large protein families, such as G protein coupled receptors (GPCRs). Complete reversible folding, which is problematic for any membrane protein, has eluded this dominant receptor family. Moreover, attempts to recover receptors from denatured states are inefficient, yielding at best 40–70% functional protein. We present a method for the reversible unfolding of an archetypal family member, the β1-adrenergic receptor, and attain 100% recovery of the folded, functional state, in terms of ligand binding, compared to receptor which has not been subject to any unfolding and retains its original, folded structure. We exploit refolding on a solid support, which could avoid unwanted interactions and aggregation that occur in bulk solution. We determine the changes in structure and function upon unfolding and refolding. Additionally, we employ a method that is relatively new to membrane protein folding; pulse proteolysis. Complete refolding of β1-adrenergic receptor occurs in n-decyl-β-D-maltoside (DM) micelles from a urea-denatured state, as shown by regain of its original helical structure, ligand binding and protein fluorescence. The successful refolding strategy on a solid support offers a defined method for the controlled refolding and recovery of functional GPCRs and other membrane proteins that suffer from instability and irreversible denaturation once isolated from their native membranes. PMID:26982879

Spark Plasma Sintering As a Solid-State Recycling Technique: The Case of Aluminum Alloy Scrap Consolidation

PubMed Central

Paraskevas, Dimos; Vanmeensel, Kim; Vleugels, Jef; Dewulf, Wim; Deng, Yelin; Duflou, Joost R.

2014-01-01

Recently, “meltless” recycling techniques have been presented for the light metals category, targeting both energy and material savings by bypassing the final recycling step of remelting. In this context, the use of spark plasma sintering (SPS) is proposed in this paper as a novel solid-state recycling technique. The objective is two-fold: (I) to prove the technical feasibility of this approach; and (II) to characterize the recycled samples. Aluminum (Al) alloy scrap was selected to demonstrate the SPS effectiveness in producing fully-dense samples. For this purpose, Al alloy scrap in the form of machining chips was cold pre-compacted and sintered bellow the solidus temperature at 490 °C, under elevated pressure of 200 MPa. The dynamic scrap compaction, combined with electric current-based joule heating, achieved partial fracture of the stable surface oxides, desorption of the entrapped gases and activated the metallic surfaces, resulting in efficient solid-state chip welding eliminating residual porosity. The microhardness, the texture, the mechanical properties, the microstructure and the density of the recycled specimens have been investigated. An X-ray computed tomography (CT) analysis confirmed the density measurements, revealing a void-less bulk material with homogeneously distributed intermetallic compounds and oxides. The oxide content of the chips incorporated within the recycled material slightly increases its elastic properties. Finally, a thermal distribution simulation of the process in different segments illustrates the improved energy efficiency of this approach. PMID:28788153

Spark Plasma Sintering As a Solid-State Recycling Technique: The Case of Aluminum Alloy Scrap Consolidation.

PubMed

Paraskevas, Dimos; Vanmeensel, Kim; Vleugels, Jef; Dewulf, Wim; Deng, Yelin; Duflou, Joost R

2014-08-06

Recently, "meltless" recycling techniques have been presented for the light metals category, targeting both energy and material savings by bypassing the final recycling step of remelting. In this context, the use of spark plasma sintering (SPS) is proposed in this paper as a novel solid-state recycling technique. The objective is two-fold: (I) to prove the technical feasibility of this approach; and (II) to characterize the recycled samples. Aluminum (Al) alloy scrap was selected to demonstrate the SPS effectiveness in producing fully-dense samples. For this purpose, Al alloy scrap in the form of machining chips was cold pre-compacted and sintered bellow the solidus temperature at 490 °C, under elevated pressure of 200 MPa. The dynamic scrap compaction, combined with electric current-based joule heating, achieved partial fracture of the stable surface oxides, desorption of the entrapped gases and activated the metallic surfaces, resulting in efficient solid-state chip welding eliminating residual porosity. The microhardness, the texture, the mechanical properties, the microstructure and the density of the recycled specimens have been investigated. An X-ray computed tomography (CT) analysis confirmed the density measurements, revealing a void-less bulk material with homogeneously distributed intermetallic compounds and oxides. The oxide content of the chips incorporated within the recycled material slightly increases its elastic properties. Finally, a thermal distribution simulation of the process in different segments illustrates the improved energy efficiency of this approach.

Setting the Record Straight: Bottom-Up Carbon Nanostructures via Solid-State Reactions

NASA Astrophysics Data System (ADS)

Jordan, Robert Stanley

Chapter 1 describes the development and spectroscopic investigation of a novel synthetic route to N = 8 armchair graphene nanoribbons from polydiacetylene polymers. Four distinct diphenyl polydiacetylene polymers are produced from the crystal-phase topochemical polymerization of their corresponding diphenyl-1,4-butadiynes. These polydiacetylene polymers are transformed into spectroscopically indistinguishable N = 8 armchair graphene nanoribbons via simple heating in the bulk, solid-state. The stepwise transformation of polydiacetylenes to graphene nanoribbons is examined in detail by the use of complementary spectroscopic methods, namely solid-state nuclear magnetic resonance, infrared, Raman and X-ray photoelectron spectroscopy. The final morphology and width of the nanoribbons is established through the use of high-resolution transmission electron microscopy. Chapter 2 chronicles the implementation of a similar approach to N = 12 armchair graphene nanoribbons from a dinaphthyl substituted polydiacetylene polymer. The mild nature of the process and pristine structure of the nanoribbons is again confirmed with the use of spectroscopic and microscopic methods. The chapter concludes with preliminary electrical measurements of the nanoribbons confirming that they are indeed conductive. Chapter 3 details the development of a synthetic route to diaryl trans-enediynes as structural models of individual reactive units within a polydiacetylene polymer. The trans-enediynes described are found to undergo three distinct annulation reactions depending on reaction conditions. Finally, the synthetic routes developed are utilized to access diethynyl [5]helicenes and phenanthrenes which fueled studies on the mechanism of the Bergman polymerization reaction.

Fabrication and microstructure of cerium doped lutetium aluminum garnet (Ce:LuAG) transparent ceramics by solid-state reaction method

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

Li, Junlang, E-mail: lijunlangx@163.com; Xu, Jian, E-mail: xu.jian.57z@st.kyoto-u.ac.jp; Graduate School of Human and Environmental Studies, Division of Materials Function, Kyoto University, Kyoto 606-8501

2014-07-01

Highlights: • We fabricate Ce doped lutetium aluminum garnet ceramics by solid-state method. • The raw materials include Lu{sub 2}O{sub 3} nanopowders synthesized by co-precipitation method. • The density of the transparent ceramics reach 99.7% of the theoretical value. • The optical transmittance of the bulk ceramic at 550 nm was 57.48%. • Some scattering centers decrease the optical characteristic of the ceramic. - Abstract: Polycrystalline Ce{sup 3+} doped lutetium aluminum garnet (Ce:LuAG) transparent ceramics fabricated by one step solid-state reaction method using synthetic nano-sized Lu{sub 2}O{sub 3}, commercial α-Al{sub 2}O{sub 3} and CeO{sub 2} powders were investigated in thismore » paper. The green compacts shaped by the mixed powders were successfully densified into Ce:LuAG transparent ceramics after vacuum sintering at 1750 °C for 10 h. The in-line optical transmittance of the Ce:LuAG ceramic made by home-made Lu{sub 2}O{sub 3} powders could reach 57.48% at 550 nm, which was higher than that of the ceramic made by commercial Lu{sub 2}O{sub 3} powders (22.96%). The microstructure observation showed that light scattering centers caused by micro-pores, aluminum segregation and refraction index inhomogeneities induced the decrease of optical transparency of the Ce:LuAG ceramics, which should be removed and optimized in the future work.« less

Spontaneous emission in dielectric nanoparticles

NASA Astrophysics Data System (ADS)

Pukhov, K. K.; Basiev, T. T.; Orlovskii, Yu. V.

2008-09-01

An analytical expression is obtained for the radiative-decay rate of an excited optical center in an ellipsoidal dielectric nanoparticle (with sizes much less than the wavelength) surrounded by a dielectric medium. It is found that the ratio of the decay rate A nano of an excited optical center in the nanoparticle to the decay rate A bulk of an excited optical center in the bulk sample is independent of the local-field correction and, therefore, of the adopted local-field model. Moreover, the expression implies that the ratio A nano/ A bulk for oblate and prolate ellipsoids depends strongly on the orientation of the dipole moment of the transition with respect to the ellipsoid axes. In the case of spherical nanoparticles, a formula relating the decay rate A nano and the dielectric parameters of the nanocomposite and the volumetric content c of these particles in the nanocomposite is derived. This formula reduces to a known expression for spherical nanoparticles in the limit c ≪ 1, while the ratio A nano/ A bulk approaches unity as c tends to unity. The analysis shows that the approach used in a number of papers {H. P. Christensen, D. R. Gabbe, and H. P. Jenssen, Phys. Rev. B 25, 1467 (1982); R. S. Meltzer, S. P. Feofilov, B. Tissue, and H. B. Yuan, Phys. Rev. B 60, R14012 (1999); R. I. Zakharchenya, A. A. Kaplyanskii, A. B. Kulinkin, et al., Fiz. Tverd. Tela 45, 2104 (2003) [Phys. Solid State 45, 2209 (2003)]; G. Manoj Kumar, D. Narayana Rao, and G. S. Agarwal, Phys. Rev. Lett. 91, 203903 (2003); Chang-Kui Duan, Michael F. Reid, and Zhongqing Wang, Phys. Lett. A 343, 474 (2005); K. Dolgaleva, R. W. Boyd, and P. W. Milonni, J. Opt. Soc. Am. B 24, 516 (2007)}, for which the formula for A nano is derived merely by substituting the bulk refractive index by the effective refractive index of the nanocomposite must be revised, because the resulting ratio A nano/ A bulk turns out to depend on the local-field model. The formulas for the emission and absorption cross sections σnano for nanoparticles are derived. It is shown that the ratios σnano/σbulk and A nano/ A bulk are not equal in general, which can be used to improve the lasing parameters. The experimentally determined and theoretically evaluated decay times of metastable states of dopant rare-earth ions in crystalline YAG and Y2O3 nanoparticles are compared with the corresponding values for bulk crystals of the same structure.

Measurements of unjacketed moduli of porous rock

NASA Astrophysics Data System (ADS)

Tarokh, A.; Makhnenko, R. Y.; Labuz, J.

2017-12-01

Coupling of stress and pore pressure appears in a number of applications dealing with subsurface (sedimentary) rock, including petroleum exploration and waste storage. Poroelastic analyses consider the compressibility of the solid constituents forming the rock, and often times solid bulk modulus Ks is assumed to be the same as the dominant mineral bulk modulus. In fact, there are two different parameters describing solid compressibility of a porous rock: the unjacketed bulk modulus Ks' and the unjacketed pore modulus Ks". Experimental techniques are developed to measure the two poroelastic parameters of fluid-saturated porous rock under the unjacketed condition. In an unjacketed experiment, the rock without a membrane is loaded by the fluid in a pressure vessel. The confining fluid permeates the connected pore space throughout the interior of the rock. Therefore, changes in mean stress P will produce equal changes in pore pressure p, i.e. ΔP = Δp. The test can also be performed with a jacketed rock specimen by applying equal increments of mean stress and pore pressure. The unjacketed bulk modulus, Ks', is obtained by measuring the bulk strain with resistive strain gages. The unjacketed pore modulus, Ks", the pore volume counterpart to Ks', is a measure of the change in pore pressure per unit pore volume strain under the unjacketed condition. Several indirect estimates of Ks" have been reported but limitations of these approaches do not provide an accurate value. We present direct measurements of Ks" with detailed calibration on the system volumetric response. The results indicate that for Dunnville sandstone Ks' and Ks" are equal while for Berea sandstone, a difference between the two moduli exists, which is explained by the presence of non-connected pores. The experiments also strongly suggest that both Ks' and Ks" are independent of effective stress.

Effect of the fcc-hcp martensitic transition on the equation of state of solid krypton up to 140 GPa

NASA Astrophysics Data System (ADS)

Rosa, A. D.; Garbarino, G.; Briggs, R.; Svitlyk, V.; Morard, G.; Bouhifd, M. A.; Jacobs, J.; Irifune, T.; Mathon, O.; Pascarelli, S.

2018-03-01

Solid krypton (Kr) undergoes a pressure-induced martensitic phase transition from a face-centered cubic (fcc) to a hexagonal close-packed (hcp) structure. These two phases coexist in a very wide pressure domain inducing important modifications of the bulk properties of the resulting mixed phase system. Here, we report a detailed in situ x-ray diffraction and absorption study of the influence of the fcc-hcp phase transition on the compression behavior of solid krypton in an extended pressure domain up to 140 GPa. The onset of the hcp-fcc transformation was observed in this study at around 2.7 GPa and the coexistence of these two phases up to 140 GPa, the maximum investigated pressure. The appearance of the hcp phase is also evidenced by the pressure-induced broadening and splitting of the first peak in the XANES spectra. We demonstrate that the transition is driven by a continuous nucleation and intergrowth of nanometric hcp stacking faults that evolve in the fcc phase. These hcp stacking faults are unaffected by high-temperature annealing, suggesting that plastic deformation is not at their origin. The apparent small Gibbs free-energy differences between the two structures that decrease upon compression may explain the nucleation of hcp stacking faults and the large coexistence domain of fcc and hcp krypton. We observe a clear anomaly in the equation of state of the fcc solid at ˜20 GPa when the proportion of the hcp form reaches ˜20 % . We demonstrate that this anomaly is related to the difference in stiffness between the fcc and hcp phases and propose two distinct equation of states for the low and high-pressure regimes.

Thermodynamics of HMX Polymorphs and HMX/RDX Mixtures

DOE PAGES

Myint, Philip C.; Nichols, Albert L.

2016-12-09

In this paper, we present thermodynamic models for the five most commonly studied phases of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): liquid HMX and four solid polymorphs (α-, β-, γ-, and δ-HMX). We show results for the density, heat capacity, bulk modulus, and sound speed, as well as a phase diagram that illustrates the temperature and pressure regions over which the various HMX phases are most thermodynamically stable. The models are based on the same equation of state presented in our recently published paper [Myint et al., Ind. Eng. Chem. Res., 2016, 55, 2252] on another energetic material, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Wemore » combine our HMX and RDX models together so that the equation of state can also be applied to liquid and solid mixtures of HMX/RDX. This allows us to generate an HMX/RDX phase diagram and calculate the enthalpy change associated with a few different kinds of phase transitions that these mixtures may undergo. Our paper is the first to present a single equation of state that is capable of modeling both pure HMX and HMX/RDX mixtures. A distinct feature of HMX is the strongly metastable nature of its polymorphs. This has caused some ambiguity in the literature regarding the thermodynamic stability of α-HMX. Finally, by examining possible arrangements for the relative order of the six different solid-solid transition (α–β, α–γ, α–δ, β–γ, β–δ, and γ–δ) temperatures, we conclude that α-HMX must be thermodynamically stable so that the HMX phase diagram must have an α phase region.« less

Cr{sub 2}O{sub 5} as new cathode for rechargeable sodium ion batteries

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

Feng, Xu-Yong; Chien, Po-Hsiu; Rose, Alyssa M.

2016-10-15

Chromium oxide, Cr{sub 2}O{sub 5}, was synthesized by pyrolyzing CrO{sub 3} at 350 °C and employed as a new cathode in rechargeable sodium ion batteries. Cr{sub 2}O{sub 5}/Na rechargeable batteries delivered high specific capacities up to 310 mAh/g at a current density of C/16 (or 20 mA/g). High-resolution solid-state {sup 23}Na NMR both qualitatively and quantitatively revealed the reversible intercalation of Na ions into the bulk electrode and participation of Na ions in the formation of the solid-electrolyte interphase largely at low potentials. Amorphization of the electrode structure occurred during the first discharge revealed by both NMR and X-ray diffractionmore » data. CrO{sub 3}-catalyzed electrolyte degradation and loss in electronic conductivity led to gradual capacity fading. The specific capacity stabilized at >120 mAh/g after 50 charge-discharge cycles. Further improvement in electrochemical performance is possible via electrode surface modification, polymer binder incorporation, or designs of new morphologies. - Graphical abstract: Electrochemical profile of a Cr{sub 2}O{sub 5}/Na battery cell and high-resolution solid-state {sup 23}Na MAS NMR spectrum of a Cr{sub 2}O{sub 5} electrode discharged to 2 V. - Highlights: • Cr{sub 2}O{sub 5} was synthesized and used as a new cathode in rechargeable Na ion batteries. • A high capacity of 310 mAh/g and an energy density of 564 Wh/kg were achieved. • High-resolution solid-state {sup 23}Na NMR was employed to follow the reaction mechanisms.« less

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

Myint, Philip C.; Nichols, Albert L.

In this paper, we present thermodynamic models for the five most commonly studied phases of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): liquid HMX and four solid polymorphs (α-, β-, γ-, and δ-HMX). We show results for the density, heat capacity, bulk modulus, and sound speed, as well as a phase diagram that illustrates the temperature and pressure regions over which the various HMX phases are most thermodynamically stable. The models are based on the same equation of state presented in our recently published paper [Myint et al., Ind. Eng. Chem. Res., 2016, 55, 2252] on another energetic material, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Wemore » combine our HMX and RDX models together so that the equation of state can also be applied to liquid and solid mixtures of HMX/RDX. This allows us to generate an HMX/RDX phase diagram and calculate the enthalpy change associated with a few different kinds of phase transitions that these mixtures may undergo. Our paper is the first to present a single equation of state that is capable of modeling both pure HMX and HMX/RDX mixtures. A distinct feature of HMX is the strongly metastable nature of its polymorphs. This has caused some ambiguity in the literature regarding the thermodynamic stability of α-HMX. Finally, by examining possible arrangements for the relative order of the six different solid-solid transition (α–β, α–γ, α–δ, β–γ, β–δ, and γ–δ) temperatures, we conclude that α-HMX must be thermodynamically stable so that the HMX phase diagram must have an α phase region.« less

Phase diagram of nanoscale alloy particles used for vapor-liquid-solid growth of semiconductor nanowires.

PubMed

Sutter, Eli; Sutter, Peter

2008-02-01

We use transmission electron microscopy observations to establish the parts of the phase diagram of nanometer sized Au-Ge alloy drops at the tips of Ge nanowires (NWs) that determine their temperature-dependent equilibrium composition and, hence, their exchange of semiconductor material with the NWs. We find that the phase diagram of the nanoscale drop deviates significantly from that of the bulk alloy, which explains discrepancies between actual growth results and predictions on the basis of the bulk-phase equilibria. Our findings provide the basis for tailoring vapor-liquid-solid growth to achieve complex one-dimensional materials geometries.

High density-high purity graphite prepared by hot isostatic pressing in refractory metal containers

DOEpatents

Hoenig, Clarence L.

1994-01-01

Porous graphite in solid form is hot isostatically pressed in a refractory metal container to produce a solid graphite monolith with a bulk density greater than or equal to 2.10 g/cc. The refractory metal container is formed of tantalum, niobium, tungsten, molybdenum or alloys thereof in the form of a canister or alternatively plasma sprayed, chemically vapor deposited, or coated by some other suitable means onto graphite. Hot isostatic pressing at 2200.degree. C. and 30 KSI (206.8 MPa) argon pressure for two hours produces a bulk density of 2.10 g/cc. Complex shapes can be made.

High density-high purity graphite prepared by hot isostatic pressing in refractory metal containers

DOEpatents

Hoenig, C.L.

1994-08-09

Porous graphite in solid form is hot isostatically pressed in a refractory metal container to produce a solid graphite monolith with a bulk density greater than or equal to 2.10 g/cc. The refractory metal container is formed of tantalum, niobium, tungsten, molybdenum or alloys thereof in the form of a canister or alternatively plasma sprayed, chemically vapor deposited, or coated by some other suitable means onto graphite. Hot isostatic pressing at 2,200 C and 30 KSI (206.8 MPa) argon pressure for two hours produces a bulk density of 2.10 g/cc. Complex shapes can be made. 1 fig.

Production and Characterization of Bulk MgB2 Material made by the Combination of Crystalline and Carbon Coated Amorphous Boron Powders

NASA Astrophysics Data System (ADS)

Hiroki, K.; Muralidhar, M.; Koblischka, M. R.; Murakami, M.

2017-07-01

The object of this investigation is to reduce the cost of bulk production and in the same time to increase the critical current performance of bulk MgB2 material. High-purity commercial powders of Mg metal (99.9% purity) and two types of crystalline (99% purity) and 16.5 wt% carbon-coated, nanometer-sized amorphous boron powders (98.5% purity) were mixed in a nominal composition of MgB2 to reduce the boron cost and to see the effect on the superconducting and magnetic properties. Several samples were produced mixing the crystalline boron and carbon-coated, nanometer-sized amorphous boron powders in varying ratios (50:50, 60:40, 70:30, 80:20, 90:10) and synthesized using a single-step process using the solid state reaction around 800 °C for 3 h in pure argon atmosphere. The magnetization measurements exhibited a sharp superconducting transition temperature with T c, onset around 38.6 K to 37.2 K for the bulk samples prepared utilizing the mixture of crystalline boron and 16.5% carbon-coated amorphous boron. The critical current density at higher magnetic field was improved with addition of carbon-coated boron to crystalline boron in a ratio of 80:20. The highest self-field Jc around 215,000 A/cm2 and 37,000 A/cm2 were recorded at 20 K, self-field and 2 T for the sample with a ratio of 80:10. The present results clearly demonstrate that the bulk MgB2 performance can be improved by adding carbon-coated nano boron to crystalline boron, which will be attractive to reduce the cost of bulk MgB2 material for several industrial applications.

Including the effects of filamentous bulking sludge during the simulation of wastewater treatment plants using a risk assessment model.

PubMed

Flores-Alsina, Xavier; Comas, Joaquim; Rodriguez-Roda, Ignasi; Gernaey, Krist V; Rosen, Christian

2009-10-01

The main objective of this paper is to demonstrate how including the occurrence of filamentous bulking sludge in a secondary clarifier model will affect the predicted process performance during the simulation of WWTPs. The IWA Benchmark Simulation Model No. 2 (BSM2) is hereby used as a simulation case study. Practically, the proposed approach includes a risk assessment model based on a knowledge-based decision tree to detect favourable conditions for the development of filamentous bulking sludge. Once such conditions are detected, the settling characteristics of the secondary clarifier model are automatically changed during the simulation by modifying the settling model parameters to mimic the effect of growth of filamentous bacteria. The simulation results demonstrate that including effects of filamentous bulking in the secondary clarifier model results in a more realistic plant performance. Particularly, during the periods when the conditions for the development of filamentous bulking sludge are favourable--leading to poor activated sludge compaction, low return and waste TSS concentrations and difficulties in maintaining the biomass in the aeration basins--a subsequent reduction in overall pollution removal efficiency is observed. Also, a scenario analysis is conducted to examine i) the influence of sludge retention time (SRT), the external recirculation flow rate (Q(r)) and the air flow rate in the bioreactor (modelled as k(L)a) as factors promoting bulking sludge, and ii) the effect on the model predictions when the settling properties are changed due to a possible proliferation of filamentous microorganisms. Finally, the potentially adverse effects of certain operational procedures are highlighted, since such effects are normally not considered by state-of-the-art models that do not include microbiology-related solids separation problems.

Constraining Bulk Densities of Near-Earth Asteroid Surfaces from Radar Observations Using Laboratory Measurements of Permittivity

NASA Astrophysics Data System (ADS)

Hickson, D. C.; Boivin, A.; Daly, M. G.; Ghent, R. R.; Nolan, M. C.; Tait, K.; Cunje, A.; Tsai, C. A.

2017-12-01

Planetary radar is widely used to survey the Near-Earth Asteroid (NEA) population and can provide insight into target shapes, sizes, and spin states. The dual-polarization reflectivity is sensitive to surface roughness as well as material properties, specifically the real part of the complex permittivity, or dielectric constant. Knowledge of the behavior of the dielectric constant of asteroid regolith analogue material with environmental parameters can be used to inversely solve for such parameters, such as bulk density, from radar observations. In this study laboratory measurements of the complex permittivity of powdered aluminum oxide and dunite samples are performed in a low-pressure environment chamber using a coaxial transmission line from roughly 1 GHz to 8.5 GHz. The bulk densities of the samples are varied across the measurements by incrementally adding silica aerogel, a low-density material with a very low dielectric constant. This allows the alteration of the proportions of void space to solid particle grains to achieve microgravity-relevant porosities without significantly altering the dielectric properties of the powder sample. The data are then modeled using various electromagnetic mixing equations to characterize the change in dielectric constant with increasing volume fractions of void space (decreasing bulk density). Using spectral analogues as constraints on the composition of NEAs allows us to calculate the range in bulk densities in the near surface of NEAs that have been observed by planetary radar. Utilizing existing radar data from Arecibo Observatory we calculate the bulk density in the near-surface on (101955) Bennu, the target of NASA's OSIRIS-Rex mission, to be ρ = 1.27 ± 0.33 g cm-3 based on an average of the likely range in particle density and dielectric constant of the regolith material.

Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

NASA Astrophysics Data System (ADS)

Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D.

2016-08-01

This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

Shear flow of dense granular materials near smooth walls. I. Shear localization and constitutive laws in the boundary region.

PubMed

Shojaaee, Zahra; Roux, Jean-Noël; Chevoir, François; Wolf, Dietrich E

2012-07-01

We report on a numerical study of the shear flow of a simple two-dimensional model of a granular material under controlled normal stress between two parallel smooth frictional walls moving with opposite velocities ± V. Discrete simulations, which are carried out with the contact dynamics method in dense assemblies of disks, reveal that, unlike rough walls made of strands of particles, smooth ones can lead to shear strain localization in the boundary layer. Specifically, we observe, for decreasing V, first a fluidlike regime (A), in which the whole granular layer is sheared, with a homogeneous strain rate except near the walls, then (B) a symmetric velocity profile with a solid block in the middle and strain localized near the walls, and finally (C) a state with broken symmetry in which the shear rate is confined to one boundary layer, while the bulk of the material moves together with the opposite wall. Both transitions are independent of system size and occur for specific values of V. Transient times are discussed. We show that the first transition, between regimes A and B, can be deduced from constitutive laws identified for the bulk material and the boundary layer, while the second one could be associated with an instability in the behavior of the boundary layer. The boundary zone constitutive law, however, is observed to depend on the state of the bulk material nearby.

Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

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

Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D., E-mail: alejandro.rey@mcgill.ca

2016-08-15

This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better thanmore » the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.« less

77 FR 47491 - Shipping Coordinating Committee; Notice of Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-08

... Session of the International Maritime Organization's (IMO) Sub-Committee on Dangerous Goods, Solid Cargoes and Containers (DSC 17) to be held at the IMO Headquarters, United Kingdom, September 17-21. The... to the International Maritime Solid Bulk Cargoes (IMSBC) Code and supplements --Amendments to SOLAS...

Subeutectic Synthesis of Epitaxial Si-NWs with Diverse Catalysts Using a Novel Si Precursor

PubMed Central

2010-01-01

The applicability of a novel silicon precursor with respect to reasonable nanowire (NW) growth rates, feasibility of epitaxial NW growth and versatility with respect to diverse catalysts was investigated. Epitaxial growth of Si-NWs was achieved using octochlorotrisilane (OCTS) as Si precursor and Au as catalyst. In contrast to the synthesis approach with SiCl4 as precursor, OCTS provides Si without the addition of H2. By optimizing the growth conditions, effective NW synthesis is shown for alternative catalysts, in particular, Cu, Ag, Ni, and Pt with the latter two being compatible to complementary metal-oxide-semiconductor technology. As for these catalysts, the growth temperatures are lower than the lowest liquid eutectic; we suggest that the catalyst particle is in the solid state during NW growth and that a solid-phase diffusion process, either in the bulk, on the surface, or both, must be responsible for NW nucleation. PMID:20843058

EFFECTIVE POROSITY IMPLIES EFFECTIVE BULK DENSITY IN SORBING SOLUTE TRANSPORT

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

Flach, G.

2012-02-27

The concept of an effective porosity is widely used in solute transport modeling to account for the presence of a fraction of the medium that effectively does not influence solute migration, apart from taking up space. This non-participating volume or ineffective porosity plays the same role as the gas phase in single-phase liquid unsaturated transport: it increases pore velocity, which is useful towards reproducing observed solute travel times. The prevalent use of the effective porosity concept is reflected by its prominent inclusion in popular texts, e.g., de Marsily (1986), Fetter (1988, 1993) and Zheng and Bennett (2002). The purpose ofmore » this commentary is to point out that proper application of the concept for sorbing solutes requires more than simply reducing porosity while leaving other material properties unchanged. More specifically, effective porosity implies the corresponding need for an effective bulk density in a conventional single-porosity model. The reason is that the designated non-participating volume is composed of both solid and fluid phases, both of which must be neglected for consistency. Said another way, if solute does not enter the ineffective porosity then it also cannot contact the adjoining solid. Conceptually neglecting the fluid portion of the non-participating volume leads to a lower (effective) porosity. Likewise, discarding the solid portion of the non-participating volume inherently leads to a lower or effective bulk density. In the author's experience, practitioners virtually never adjust bulk density when adopting the effective porosity approach.« less

Holographic spin networks from tensor network states

NASA Astrophysics Data System (ADS)

Singh, Sukhwinder; McMahon, Nathan A.; Brennen, Gavin K.

2018-01-01

In the holographic correspondence of quantum gravity, a global on-site symmetry at the boundary generally translates to a local gauge symmetry in the bulk. We describe one way how the global boundary on-site symmetries can be gauged within the formalism of the multiscale renormalization ansatz (MERA), in light of the ongoing discussion between tensor networks and holography. We describe how to "lift" the MERA representation of the ground state of a generic one dimensional (1D) local Hamiltonian, which has a global on-site symmetry, to a dual quantum state of a 2D "bulk" lattice on which the symmetry appears gauged. The 2D bulk state decomposes in terms of spin network states, which label a basis in the gauge-invariant sector of the bulk lattice. This decomposition is instrumental to obtain expectation values of gauge-invariant observables in the bulk, and also reveals that the bulk state is generally entangled between the gauge and the remaining ("gravitational") bulk degrees of freedom that are not fixed by the symmetry. We present numerical results for ground states of several 1D critical spin chains to illustrate that the bulk entanglement potentially depends on the central charge of the underlying conformal field theory. We also discuss the possibility of emergent topological order in the bulk using a simple example, and also of emergent symmetries in the nongauge (gravitational) sector in the bulk. More broadly, our holographic model translates the MERA, a tensor network state, to a superposition of spin network states, as they appear in lattice gauge theories in one higher dimension.

Conformational Fluctuations in G-Protein-Coupled Receptors

NASA Astrophysics Data System (ADS)

Brown, Michael F.

2014-03-01

G-protein-coupled receptors (GPCRs) comprise almost 50% of pharmaceutical drug targets, where rhodopsin is an important prototype and occurs naturally in a lipid membrane. Rhodopsin photoactivation entails 11-cis to all-trans isomerization of the retinal cofactor, yielding an equilibrium between inactive Meta-I and active Meta-II states. Two important questions are: (1) Is rhodopsin is a simple two-state switch? Or (2) does isomerization of retinal unlock an activated conformational ensemble? For an ensemble-based activation mechanism (EAM) a role for conformational fluctuations is clearly indicated. Solid-state NMR data together with theoretical molecular dynamics (MD) simulations detect increased local mobility of retinal after light activation. Resultant changes in local dynamics of the cofactor initiate large-scale fluctuations of transmembrane helices that expose recognition sites for the signal-transducing G-protein. Time-resolved FTIR studies and electronic spectroscopy further show the conformational ensemble is strongly biased by the membrane lipid composition, as well as pH and osmotic pressure. A new flexible surface model (FSM) describes how the curvature stress field of the membrane governs the energetics of active rhodopsin, due to the spontaneous monolayer curvature of the lipids. Furthermore, influences of osmotic pressure dictate that a large number of bulk water molecules are implicated in rhodopsin activation. Around 60 bulk water molecules activate rhodopsin, which is much larger than the number of structural waters seen in X-ray crystallography, or inferred from studies of bulk hydrostatic pressure. Conformational selection and promoting vibrational motions of rhodopsin lead to activation of the G-protein (transducin). Our biophysical data give a paradigm shift in understanding GPCR activation. The new view is: dynamics and conformational fluctuations involve an ensemble of substates that activate the cognate G-protein in the amplified visual response.

Evaluation of plant-wide WWTP control strategies including the effects of filamentous bulking sludge.

PubMed

Flores-Alsina, Xavier; Comas, Joaquim; Rodríguez Roda, Ignasi; Poch, Manel; Gernaey, Krist V; Jeppsson, Ulf

2009-01-01

The main objective of this paper is to evaluate the effect of filamentous bulking sludge on the predicted performance of simulated plant-wide WWTP control strategies. First, as a reference case, several control strategies are implemented, simulated and evaluated using the IWA Benchmark Simulation Model No. 2 (BSM2). In a second series of simulations the parameters of the secondary settler model in the BSM2 are automatically changed on the basis of an on-line calculated risk of filamentous bulking, in order to mimic the effect of growth of filamentous bacteria in the plant. The results are presented using multivariate analysis. Including the effects of filamentous bulking in the simulation model gives a-more realistic-deterioration of the plant performance during periods when the conditions for development of filamentous bulking sludge are favourable: compared to the reference case where bulking effects are not considered. Thus, there is a decrease of the overall settling velocity, an accumulation of the total suspended solids (TSS) in the middle layers of the settler with a consequent reduction of their degree of compaction in the bottom. As a consequence there is a lower TSS concentration in both return and waste flow, less biomass in the bioreactors and a reduction of the TSS removal efficiency. The control alternatives using a TSS controller substantially increase the food to microorganisms (F/M) ratio in the bioreactor, thereby reducing both risk and effects of bulking sludge. The effects of ammonium (NH(4)(+)), nitrate (NO(3)(-)) and reject water control strategies are rather poor when it comes to handling solids separation problems.

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

Das, Chandan K.; Singh, Jayant K., E-mail: jayantks@iitk.ac.in

The solid-liquid coexistence of a Lennard-Jones fluid confined in slit pores of variable pore size, H, is studied using molecular dynamics simulations. Three-stage pseudo-supercritical transformation path of Grochola [J. Chem. Phys. 120(5), 2122 (2004)] and multiple histogram reweighting are employed for the confined system, for various pore sizes ranging from 20 to 5 molecular diameters, to compute the solid-liquid coexistence. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid-liquid phases under confinement via one or more intermediate states without any first order phase transition among them. Thermodynamic melting temperature is found to oscillate with wallmore » separation, which is in agreement with the behavior seen for kinetic melting temperature evaluated in an earlier study. However, thermodynamic melting temperature for almost all wall separations is higher than the bulk case, which is contrary to the behavior seen for the kinetic melting temperature. The oscillation founds to decay at around H = 12, and beyond that pore size dependency of the shift in melting point is well represented by the Gibbs-Thompson equation.« less

Mesoporous MnCeO x solid solutions for low temperature and selective oxidation of hydrocarbons

DOE PAGES

Zhang, Pengfei; Lu, Hanfeng; Zhou, Ying; ...

2015-10-15

The development of noble-metal-free heterogeneous catalysts that can realize the aerobic oxidation of C–H bonds at low temperature is a profound challenge in the catalysis community. Here we report the synthesis of a mesoporous Mn 0.5Ce 0.5O x solid solution that is highly active for the selective oxidation of hydrocarbons under mild conditions (100–120 °C). Notably, the catalytic performance achieved in the oxidation of cyclohexane to cyclohexanone/cyclohexanol (100 °C, conversion: 17.7%) is superior to those by the state-of-art commercial catalysts (140–160 °C, conversion: 3-5%). Finally, the high activity can be attributed to the formation of a Mn 0.5Ce 0.5O xmore » solid solution with an ultrahigh manganese doping concentration in the CeO 2 cubic fluorite lattice, leading to maximum active surface oxygens for the activation of C–H bonds and highly reducible Mn 4+ ions for the rapid migration of oxygen vacancies from the bulk to the surface.« less

Mesoporous MnCeOx solid solutions for low temperature and selective oxidation of hydrocarbons

PubMed Central

Zhang, Pengfei; Lu, Hanfeng; Zhou, Ying; Zhang, Li; Wu, Zili; Yang, Shize; Shi, Hongliang; Zhu, Qiulian; Chen, Yinfei; Dai, Sheng

2015-01-01

The development of noble-metal-free heterogeneous catalysts that can realize the aerobic oxidation of C–H bonds at low temperature is a profound challenge in the catalysis community. Here we report the synthesis of a mesoporous Mn0.5Ce0.5Ox solid solution that is highly active for the selective oxidation of hydrocarbons under mild conditions (100–120 °C). Notably, the catalytic performance achieved in the oxidation of cyclohexane to cyclohexanone/cyclohexanol (100 °C, conversion: 17.7%) is superior to those by the state-of-art commercial catalysts (140–160 °C, conversion: 3-5%). The high activity can be attributed to the formation of a Mn0.5Ce0.5Ox solid solution with an ultrahigh manganese doping concentration in the CeO2 cubic fluorite lattice, leading to maximum active surface oxygens for the activation of C–H bonds and highly reducible Mn4+ ions for the rapid migration of oxygen vacancies from the bulk to the surface. PMID:26469151

Highly sensitive solids mass spectrometer uses inert-gas ion source

NASA Technical Reports Server (NTRS)

1966-01-01

Mass spectrometer provides a recorded analysis of solid material surfaces and bulk. A beam of high-energy inert-gas ions bombards the surface atoms of a sample and converts a percentage into an ionized vapor. The mass spectrum analyzer separates the vapor ionic constituents by mass-to-charge ratio.

7 CFR 1032.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1033.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1032.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1033.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1032.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1033.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1126.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... pool plant operator shall report for each of its operations the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of nonfat solids other than protein (other solids...) Inventories at the beginning and end of the month of fluid milk products and bulk fluid cream products; (3...

7 CFR 1032.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1126.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... pool plant operator shall report for each of its operations the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of nonfat solids other than protein (other solids...) Inventories at the beginning and end of the month of fluid milk products and bulk fluid cream products; (3...

7 CFR 1124.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, and pounds of solids-not-fat other than protein (other solids) contained in or represented by: (i) Receipts of producer... and end of the month of fluid milk products and bulk fluid cream products; (3) The utilization or...

7 CFR 1126.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... pool plant operator shall report for each of its operations the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of nonfat solids other than protein (other solids...) Inventories at the beginning and end of the month of fluid milk products and bulk fluid cream products; (3...

7 CFR 1124.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, and pounds of solids-not-fat other than protein (other solids) contained in or represented by: (i) Receipts of producer... and end of the month of fluid milk products and bulk fluid cream products; (3) The utilization or...

7 CFR 1124.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, and pounds of solids-not-fat other than protein (other solids) contained in or represented by: (i) Receipts of producer... and end of the month of fluid milk products and bulk fluid cream products; (3) The utilization or...

7 CFR 1126.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... pool plant operator shall report for each of its operations the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of nonfat solids other than protein (other solids...) Inventories at the beginning and end of the month of fluid milk products and bulk fluid cream products; (3...

7 CFR 1032.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1126.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... pool plant operator shall report for each of its operations the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of nonfat solids other than protein (other solids...) Inventories at the beginning and end of the month of fluid milk products and bulk fluid cream products; (3...

7 CFR 1033.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1033.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, pounds of solids-not-fat other than protein (other solids), and the value of the somatic cell adjustment pursuant... of fluid milk products and bulk fluid cream products; (3) The utilization or disposition of all milk...

7 CFR 1124.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, and pounds of solids-not-fat other than protein (other solids) contained in or represented by: (i) Receipts of producer... and end of the month of fluid milk products and bulk fluid cream products; (3) The utilization or...

7 CFR 1124.30 - Reports of receipts and utilization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... the following information: (1) Product pounds, pounds of butterfat, pounds of protein, and pounds of solids-not-fat other than protein (other solids) contained in or represented by: (i) Receipts of producer... and end of the month of fluid milk products and bulk fluid cream products; (3) The utilization or...

Mercury cadmium telluride infrared detector development in India: status and issues

NASA Astrophysics Data System (ADS)

Singh, R. N.

2009-05-01

In the present paper, we describe the development of Long Wave Infrared (8-12 μm) linear and 2-D IR FPA detectors using HgCdTe for use in thermal imagers and IIR seekers. In this direction, Solid State Physics Laboratory(SSPL) (DRDO) tried to concentrate initially in the bulk growth and characterization of HgCdTe during the early eighties. Some efforts were then made to develop a LWIR photoconductive type MCT array in linear configuration with the IRFPA processed on bulk MCT crystals grown in the laboratory. Non availability of quality epilayers with the required specification followed by the denial of supply of CdTe, CdZnTe and even high purity Te by advanced countries, forced us to shift our efforts during early nineties towards development of 60 element PC IR detectors. High performance linear PC arrays were developed. A novel horizontal casting procedure was evolved for growing high quality bulk material using solid state recrystallization technique. Efforts for ultra purification of Te to 7N purity with the help of a sister concern has made it possible to have this material indigenously. Having succeded in the technology for growing single crystalline CdZnTe with (111) orientation and LPE growth of HgCdTe epilayers on CdZnTe substrates an attempt was made to establish the fabrication of 2D short PV arrays showing significant IR response. Thus a detailed technological knowhow for passivation, metallization, ion implanted junction formation, etc. was generated. Parallel work on the development of a matching CCD Mux readout in silicon by Semiconductor Complex Limited was also completed which was tested first in stand-alone mode followed by integration with IRFPAs through indigenously-developed indium bumps. These devices were integrated into an indigenously fabricated glass dewar cooled by a self-developed JT minicooler. In recent years, the LPE (Liquid Phase Epitaxy) growth from Terich route has been standardized for producing epitaxial layers with high compositional and thickness uniformity leading to a respectable stage of maturity in FPA technology.

Sn-doped Bi 1.1Sb 0.9Te 2S bulk crystal topological insulator with excellent properties

DOE PAGES

S. K. Kushwaha; Pletikosic, I.; Liang, T.; ...

2016-04-27

A long-standing issue in topological insulator research has been to find a bulk single crystal material that provides a high quality platform for characterizing topological surface states without interference from bulk electronic states. This material would ideally be a bulk insulator, have a surface state Dirac point energy well isolated from the bulk valence and conduction bands, display quantum oscillations from the surface state electrons, and be growable as large, high quality bulk single crystals. Here we show that this materials obstacle is overcome by bulk crystals of lightly Sn-doped Bi 1.1Sb 0.9Te 2S grown by the Vertical Bridgeman method.more » We characterize Sn-BSTS via angle-resolved photoemission spectroscopy, scanning tunneling microscopy, transport studies, X-ray diffraction, and Raman scattering. We present this material as a high quality topological insulator that can be reliably grown as bulk single crystals and thus studied by many researchers interested in topological surface states.« less

Combustible and incombustible speciation of Cl and S in various components of municipal solid waste.

PubMed

Watanabe, Nobuhisa; Yamamoto, Osamu; Sakai, Mamoru; Fukuyama, Johji

2004-01-01

Chlorine (Cl) and sulfur (S) in municipal solid waste (MSW) are important reactive elements during combustion. They generate the acidic pollutants HCl and SOx, and, furthermore, produce and suppress organic chlorinated compounds. Nevertheless, few practical reports about Cl and S content in MSW have been published. In combustion and recycling processes, both combustible Cl and S, and incombustible Cl and S species are equally important. This paper presents the results of a comprehensive study about combustible and incombustible Cl and S in MSW components, including kitchen garbage, paper, textiles, wood and leaves, plastics and small chips. By integrating this collected data with data about MSW composition, not only the overall content of Cl and S in MSW, but also the origins of both combustible and incombustible Cl and S were estimated. The average Cl content in bulk MSW was 3.7 g/kg of raw MSW, of which 2.7 and 1.0 g/kg were combustible and incombustible, respectively. The Cl contribution from plastics was 76% and 27% with respect to combustible and incombustible states. The average S content in bulk MSW was 0.81 g/kg of raw MSW, of which 0.46 g/kg was combustible and 0.35 g/kg was incombustible. Combustible S was mainly due to synthetic textiles, while incombustible S was primarily from paper.

Oxide-Based Composite Electrolytes Using Na3Zr2Si2PO12/Na3PS4 Interfacial Ion Transfer.

PubMed

Noi, Kousuke; Nagata, Yuka; Hakari, Takashi; Suzuki, Kenji; Yubuchi, So; Ito, Yusuke; Sakuda, Atsushi; Hayashi, Akitoshi; Tatsumisago, Masahiro

2018-05-31

All-solid-state sodium batteries using Na 3 Zr 2 Si 2 PO 12 (NASICON) solid electrolytes are promising candidates for safe and low-cost advanced rechargeable battery systems. Although NASICON electrolytes have intrinsically high sodium-ion conductivities, their high sintering temperatures interfere with the immediate development of high-performance batteries. In this work, sintering-free NASICON-based composites with Na 3 PS 4 (NPS) glass ceramics were prepared to combine the high grain-bulk conductivity of NASICON and the interfacial formation ability of NPS. Before the composite preparation, the NASICON/NPS interfacial resistance was investigated by modeling the interface between the NASICON sintered ceramic and the NPS glass thin film. The interfacial ion-transfer resistance was very small above room temperature; the area-specific resistances at 25 and 100 °C were 15.8 and 0.40 Ω cm 2 , respectively. On the basis of this smooth ion transfer, NASICON-rich (70-90 wt %) NASICON-NPS composite powders were prepared by ball-milling fine powders of each component. The composite powders were well-densified by pressing at room temperature. Scanning electron microscopy observation showed highly dispersed sub-micrometer NASICON grains in a dense NPS matrix to form closed interfaces between the oxide and sulfide solid electrolytes. The composite green (unfired) compacts with 70 and 80 wt % NASICON exhibited high total conductivities at 100 °C of 1.1 × 10 -3 and 6.8 × 10 -4 S cm -1 , respectively. An all-solid-state Na 15 Sn 4 /TiS 2 cell was constructed using the 70 wt % NASICON composite electrolyte by the uniaxial pressing of the powder materials, and its discharge properties were evaluated at 100 °C. The cell showed the reversible capacities of about 120 mAh g -1 under the current density of 640 μA cm -2 . The prepared oxide-based composite electrolytes were thus successfully applied in all-solid-state sodium rechargeable batteries without sintering.

Recent developments in melt processed Gd-123 and MgB2 materials at RTRI

NASA Astrophysics Data System (ADS)

Muralidhar, M.; Fukumoto, Y.; Ishihara, A.; Suzuki, K.; Tomita, M.; Koblischka, M. R.; Yamamoto, A.; Kishio, K.

2014-01-01

In this contribution we will report on the current status, recent developments in GdBa2Cu3Oy "Gd-123" and MgB2 material processing, characterization, and applications at the Railway Technical Research Institute (RTRI). Batch-processing of Gd-123 bulk material grown in air was performed using novel thin film Nd-123 seeds grown on MgO crystals. In this way, we are able to fabricate materials with good quality, and uniform performance. We examined the technology of the uniform performance of the large 45 mm diameter, single grain Gd-123 bulks for use in application of NMR. For this purpose, four 5 mm thick pieces are cut vertically from a single grain Gd-123 material and the magnetic field distribution is measured using a scanning hall sensor. We found that all four pieces are single domain and exhibit a quite uniform field distribution. Furthermore, the batch-processed bulk materials are used for the construction of a chilled Maglev vehicle. On the other hand, to optimize the trapped field performance of bulk MgB2 material, several samples were prepared by solid state reaction at different temperatures ranging from 750 to 950 °C in pure argon atmosphere. X-ray diffraction results indicated that single phase and homogenous MgB2 bulks are produced when sintering them around 775 °C. Further, atomic force microscopy (AFM) and scanning electron microscopy (SEM) indicated that an uniform grain size results by controlling the processing temperature. So, higher trapped fields can be achieved in sintered MgB2 material.

35Cl dynamic nuclear polarization solid-state NMR of active pharmaceutical ingredients

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

Hirsh, David A.; Rossini, Aaron J.; Emsley, Lyndon

In this paper, we show how to obtain efficient dynamic nuclear polarization (DNP) enhanced 35Cl solid-state NMR (SSNMR) spectra at 9.4 T and demonstrate how they can be used to characterize the molecular-level structure of hydrochloride salts of active pharmaceutical ingredients (APIs) in both bulk and low wt% API dosage forms. 35Cl SSNMR central-transition powder patterns of chloride ions are typically tens to hundreds of kHz in breadth, and most cannot be excited uniformly with high-power rectangular pulses or acquired under conditions of magic-angle spinning (MAS). Herein, we demonstrate the combination of DNP and 1H– 35Cl broadband adiabatic inversion crossmore » polarization (BRAIN-CP) experiments for the acquisition of high quality wideline spectra of APIs under static sample conditions, and obtain signals up to 50 times greater than in spectra acquired without the use of DNP at 100 K. We report a new protocol, called spinning-on spinning-off (SOSO) acquisition, where MAS is applied during part of the polarization delay to increase the DNP enhancements and then the MAS rotation is stopped so that a wideline 35Cl NMR powder pattern free from the effects of spinning sidebands can be acquired under static conditions. This method provides an additional two-fold signal enhancement compared to DNP-enhanced SSNMR spectra acquired under purely static conditions. DNP-enhanced 35Cl experiments are used to characterize APIs in bulk and dosage forms with Cl contents as low as 0.45 wt%. These results are compared to DNP-enhanced 1H– 13C CP/MAS spectra of APIs in dosage forms, which are often hindered by interfering signals arising from the binders, fillers and other excipient materials.« less

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

Wilfong, Walter Christopher; Kail, Brian W.; Jones, Christopher W.

Hybrid Class 1/Class 2 supported amine CO 2 sorbents demonstrate superior performance under practical steam conditions, yet their amine immobilization and stabilization mechanisms are unclear. Uncovering the interactions responsible for the sorbents’ robust features is critical for further improvements and can facilitate practical applications. We employ solid state 29Si CP-MAS and 2-D FSLG 1H– 13C CP HETCOR NMR spectroscopies to probe the overall molecular interactions of aminosilane/silica, polyamine [poly(ethylenimine), PEI]/silica, and hybrid aminosilane/PEI/silica sorbents. A unique, sequential impregnation sorbent preparation method is executed in a diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) setup to decouple amine binding mechanisms at themore » amine–silica interface from those within bulk amine layers. These mechanisms are correlated with each sorbents’ resistance to accelerated liquid H 2O and TGA steam treatments (H 2O stability) and to oxidative degradation (thermal stability). High percentages of CO 2 capture retained (PCR) and organic content retained (OCR) values after H 2O testing of N-(3-(trimethoxysilyl)propyl)ethylenediamine (TMPED)/PEI and (3-aminopropyl)trimethoxysilane (APTMS)/PEI hybrid sorbents are associated with a synergistic stabilizing effect of the amine species observed during oxidative degradation (thermal gravimetric analysis-differential scanning calorimetry, TGA-DSC). Solid state NMR spectroscopy reveals that the synergistic effect of the TMPED/PEI mixture is manifested by the formation of hydrogen-bonded PEI–NH 2···NH 2–TMPED and PEI–NH 2···HO–Si/O–Si–O (TMPED, T 2) linkages within the sorbent. DRIFTS further determines that PEI enhances the grafting of TMPED to silica and that PEI is dispersed among a stable network of polymerized TMPED in the bulk, utilizing H-bonded linkages. These findings provide the scientific basis for establishing a Class 4 category for aminosilane/polyamine/silica hybrid sorbents.« less

35Cl dynamic nuclear polarization solid-state NMR of active pharmaceutical ingredients

DOE PAGES

Hirsh, David A.; Rossini, Aaron J.; Emsley, Lyndon; ...

2016-08-24

In this paper, we show how to obtain efficient dynamic nuclear polarization (DNP) enhanced 35Cl solid-state NMR (SSNMR) spectra at 9.4 T and demonstrate how they can be used to characterize the molecular-level structure of hydrochloride salts of active pharmaceutical ingredients (APIs) in both bulk and low wt% API dosage forms. 35Cl SSNMR central-transition powder patterns of chloride ions are typically tens to hundreds of kHz in breadth, and most cannot be excited uniformly with high-power rectangular pulses or acquired under conditions of magic-angle spinning (MAS). Herein, we demonstrate the combination of DNP and 1H– 35Cl broadband adiabatic inversion crossmore » polarization (BRAIN-CP) experiments for the acquisition of high quality wideline spectra of APIs under static sample conditions, and obtain signals up to 50 times greater than in spectra acquired without the use of DNP at 100 K. We report a new protocol, called spinning-on spinning-off (SOSO) acquisition, where MAS is applied during part of the polarization delay to increase the DNP enhancements and then the MAS rotation is stopped so that a wideline 35Cl NMR powder pattern free from the effects of spinning sidebands can be acquired under static conditions. This method provides an additional two-fold signal enhancement compared to DNP-enhanced SSNMR spectra acquired under purely static conditions. DNP-enhanced 35Cl experiments are used to characterize APIs in bulk and dosage forms with Cl contents as low as 0.45 wt%. These results are compared to DNP-enhanced 1H– 13C CP/MAS spectra of APIs in dosage forms, which are often hindered by interfering signals arising from the binders, fillers and other excipient materials.« less

Prediction of nonlinear optical properties of organic materials. General theoretical considerations

NASA Technical Reports Server (NTRS)

Cardelino, B.; Moore, C.; Zutaut, S.

1993-01-01

The prediction of nonlinear optical properties of organic materials is geared to assist materials scientists in the selection of good candidate molecules. A brief summary of the quantum mechanical methods used for estimating hyperpolarizabilities will be presented. The advantages and limitations of each technique will be discussed. Particular attention will be given to the finite-field method for calculating first and second order hyperpolarizabilities, since this method is better suited for large molecules. Corrections for dynamic fields and bulk effects will be discussed in detail, focusing on solvent effects, conformational isomerization, core effects, dispersion, and hydrogen bonding. Several results will be compared with data obtained from third-harmonic-generation (THG) and dc-induced second harmonic generation (EFISH) measurements. These comparisons will demonstrate the qualitative ability of the method to predict the relative strengths of hyperpolarizabilities of a class of compounds. The future application of molecular mechanics, as well as other techniques, in the study of bulk properties and solid state defects will be addressed. The relationship between large values for nonlinear optical properties and large conjugation lengths is well known, and is particularly important for third-order processes. For this reason, the materials with the largest observed nonresonant third-order properties are conjugated polymers. An example of this type of polymer is polydiacetylene. One of the problems in dealing with polydiacetylene is that substituents which may enhance its nonlinear properties may ultimately prevent it from polymerizing. A model which attempts to predict the likelihood of solid-state polymerization is considered, along with the implications of the assumptions that are used. Calculations of the third-order optical properties and their relationship to first-order properties and energy gaps will be discussed. The relationship between monomeric and polymeric third-order optical properties will also be considered.

Fast sodium ionic conduction in Na2B10H10-Na2B12H12 pseudo-binary complex hydride and application to a bulk-type all-solid-state battery

NASA Astrophysics Data System (ADS)

Yoshida, Koji; Sato, Toyoto; Unemoto, Atsushi; Matsuo, Motoaki; Ikeshoji, Tamio; Udovic, Terrence J.; Orimo, Shin-ichi

2017-03-01

In the present work, we developed highly sodium-ion conductive Na2B10H10-Na2B12H12 pseudo-binary complex hydride via mechanically ball-milling admixtures of the pure Na2B10H10 and Na2B12H12 components. Both of these components show a monoclinic phase at room temperature, but ball-milled mixtures partially stabilized highly ion-conductive, disordered cubic phases, whose fraction and favored structural symmetry (body-centered cubic or face-centered cubic) depended on the conditions of mechanical ball-milling and molar ratio of the component compounds. First-principles molecular-dynamics simulations demonstrated that the total energy of the closo-borane mixtures and pure materials is quite close, helping to explain the observed stabilization of the mixed compounds. The ionic conductivity of the closo-borane mixtures appeared to be correlated with the fraction of the body-centered-cubic phase, exhibiting a maximum at a molar ratio of Na2B10H10:Na2B12H12 = 1:3. A conductivity as high as log(σ/S cm-1) = -3.5 was observed for the above ratio at 303 K, being approximately 2-3 orders of magnitude higher than that of either pure material. A bulk-type all-solid-state sodium-ion battery with a closo-borane-mixture electrolyte, sodium-metal negative-electrode, and TiS2 positive-electrode demonstrated a high specific capacity, close to the theoretical value of NaTiS2 formation and a stable discharge/charge cycling for at least eleven cycles, with a high discharge capacity retention ratio above 91% from the second cycle.

A new model linking elastic properties and ionic conductivity of mixed network former glasses.

PubMed

Wang, Weimin; Christensen, Randilynn; Curtis, Brittany; Martin, Steve W; Kieffer, John

2018-01-17

Glasses are promising candidate materials for all-solid-state electrolytes for rechargeable batteries due to their outstanding mechanical stability, wide electrochemical stability range, and open structure for potentially high conductivity. Mechanical stiffness and ionic conductivity are two key parameters for solid-state electrolytes. In this study, we investigate two mixed-network former glass systems, sodium borosilicate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)SiO 2 ] and sodium borogermanate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)GeO 2 ] glasses. With mixed-network formers, the structure of the network changes while the network modifier mole fraction is kept constant, i.e., x = 0.2, which allows us to analyze the effect of the network structure on various properties, including ionic conductivity and elastic properties. Besides the non-linear, non-additive mixed glass former effect, we find that the longitudinal, shear and Young's moduli depend on the combined number density of tetrahedrally and octahedrally coordinated network former elements. These units provide connectivity in three dimensions, which is required for the networks to exhibit restoring forces in response to isotropic and shear deformations. Moreover, the activation energy for modifier cation, Na + , migration is strongly correlated with the bulk modulus, suggesting that the elastic strain energy associated with the passageway dilation for the sodium ions is governed by the bulk modulus of the glass. The detailed analysis provided here gives an estimate for the number of atoms in the vicinity of the migrating cation that are affected by elastic deformation during the activated process. The larger this number and the more compliant the glass network, the lower is the activation energy for the cation jump.

Solid-solid collapse transition in a two dimensional model molecular system.

PubMed

Singh, Rakesh S; Bagchi, Biman

2013-11-21

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different energy and length scales involved in molecular systems, often mediated through a solvent. In this work we employ Monte-Carlo simulation to study the collapse transition in a model molecular system interacting via both isotropic as well as anisotropic interactions having different length and energy scales. The model we use is known as Mercedes-Benz (MB), which, for a specific set of parameters, sustains two solid phases: honeycomb and oblique. In order to study the temperature induced collapse transition, we start with a metastable honeycomb solid and induce transition by increasing temperature. High density oblique solid so formed has two characteristic length scales corresponding to isotropic and anisotropic parts of interaction potential. Contrary to the common belief and classical nucleation theory, interestingly, we find linear strip-like nucleating clusters having significantly different order and average coordination number than the bulk stable phase. In the early stage of growth, the cluster grows as a linear strip, followed by branched and ring-like strips. The geometry of growing cluster is a consequence of the delicate balance between two types of interactions, which enables the dominance of stabilizing energy over destabilizing surface energy. The nucleus of stable oblique phase is wetted by intermediate order particles, which minimizes the surface free energy. In the case of pressure induced transition at low temperature the collapsed state is a disordered solid. The disordered solid phase has diverse local quasi-stable structures along with oblique-solid like domains.

Solid-solid collapse transition in a two dimensional model molecular system

NASA Astrophysics Data System (ADS)

Singh, Rakesh S.; Bagchi, Biman

2013-11-01

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different energy and length scales involved in molecular systems, often mediated through a solvent. In this work we employ Monte-Carlo simulation to study the collapse transition in a model molecular system interacting via both isotropic as well as anisotropic interactions having different length and energy scales. The model we use is known as Mercedes-Benz (MB), which, for a specific set of parameters, sustains two solid phases: honeycomb and oblique. In order to study the temperature induced collapse transition, we start with a metastable honeycomb solid and induce transition by increasing temperature. High density oblique solid so formed has two characteristic length scales corresponding to isotropic and anisotropic parts of interaction potential. Contrary to the common belief and classical nucleation theory, interestingly, we find linear strip-like nucleating clusters having significantly different order and average coordination number than the bulk stable phase. In the early stage of growth, the cluster grows as a linear strip, followed by branched and ring-like strips. The geometry of growing cluster is a consequence of the delicate balance between two types of interactions, which enables the dominance of stabilizing energy over destabilizing surface energy. The nucleus of stable oblique phase is wetted by intermediate order particles, which minimizes the surface free energy. In the case of pressure induced transition at low temperature the collapsed state is a disordered solid. The disordered solid phase has diverse local quasi-stable structures along with oblique-solid like domains.

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

S. K. Kushwaha; Pletikosic, I.; Liang, T.

A long-standing issue in topological insulator research has been to find a bulk single crystal material that provides a high quality platform for characterizing topological surface states without interference from bulk electronic states. This material would ideally be a bulk insulator, have a surface state Dirac point energy well isolated from the bulk valence and conduction bands, display quantum oscillations from the surface state electrons, and be growable as large, high quality bulk single crystals. Here we show that this materials obstacle is overcome by bulk crystals of lightly Sn-doped Bi 1.1Sb 0.9Te 2S grown by the Vertical Bridgeman method.more » We characterize Sn-BSTS via angle-resolved photoemission spectroscopy, scanning tunneling microscopy, transport studies, X-ray diffraction, and Raman scattering. We present this material as a high quality topological insulator that can be reliably grown as bulk single crystals and thus studied by many researchers interested in topological surface states.« less

Absorption Study of Genistein Using Solid Lipid Microparticles and Nanoparticles: Control of Oral Bioavailability by Particle Sizes.

PubMed

Kim, Jeong Tae; Barua, Sonia; Kim, Hyeongmin; Hong, Seong-Chul; Yoo, Seung-Yup; Jeon, Hyojin; Cho, Yeongjin; Gil, Sangwon; Oh, Kyungsoo; Lee, Jaehwi

2017-07-01

In this study, the effect of particle size of genistein-loaded solid lipid particulate systems on drug dissolution behavior and oral bioavailability was investigated. Genistein-loaded solid lipid microparticles and nanoparticles were prepared with glyceryl palmitostearate. Except for the particle size, other properties of genistein-loaded solid lipid microparticles and nanoparticles such as particle composition and drug loading efficiency and amount were similarly controlled to mainly evaluate the effect of different particle sizes of the solid lipid particulate systems on drug dissolution behavior and oral bioavailability. The results showed that genistein-loaded solid lipid microparticles and nanoparticles exhibited a considerably increased drug dissolution rate compared to that of genistein bulk powder and suspension. The microparticles gradually released genistein as a function of time while the nanoparticles exhibited a biphasic drug release pattern, showing an initial burst drug release, followed by a sustained release. The oral bioavailability of genistein loaded in solid lipid microparticles and nanoparticles in rats was also significantly enhanced compared to that in bulk powders and the suspension. However, the bioavailability from the microparticles increased more than that from the nanoparticles mainly because the rapid drug dissolution rate and rapid absorption of genistein because of the large surface area of the genistein-solid lipid nanoparticles cleared the drug to a greater extent than the genistein-solid lipid microparticles did. Therefore, the findings of this study suggest that controlling the particle size of solid-lipid particulate systems at a micro-scale would be a promising strategy to increase the oral bioavailability of genistein.

Beyond the Compositional Threshold of Nanoparticle-Based Materials.

PubMed

Portehault, David; Delacroix, Simon; Gouget, Guillaume; Grosjean, Rémi; Chan-Chang, Tsou-Hsi-Camille

2018-04-17

The design of inorganic nanoparticles relies strongly on the knowledge from solid-state chemistry not only for characterization techniques, but also and primarily for choosing the systems that will yield the desired properties. The range of inorganic solids reported and studied as nanoparticles is however strikingly narrow when compared to the solid-state chemistry portfolio of bulk materials. Efforts to enlarge the collection of inorganic particles are becoming increasingly important for three reasons. First, they can yield materials more performing than current ones for a range of fields including biomedicine, optics, catalysis, and energy. Second, looking outside the box of common compositions is a way to target original properties or to discover genuinely new behaviors. The third reason lies in the path followed to reach these novel nano-objects: exploration and setup of new synthetic approaches. Indeed, willingness to access original nanoparticles faces a synthetic challenge: how to reach nanoparticles of solids that originally belong to the realm of solid-state chemistry and its typical protocols at high temperature? To answer this question, alternative reaction pathways must be sought, which may in turn provide tracks for new, untargeted materials. The corresponding strategies require limiting particle growth by confinement at high temperatures or by decreasing the synthesis temperature. Both approaches, especially the latter, provide a nice playground to discover metastable solids never reported before. The aim of this Account is to raise attention to the topic of the design of new inorganic nanoparticles. To do so, we take the perspective of our own work in the field, by first describing synthetic challenges and how they are addressed by current protocols. We then use our achievements to highlight the possibilities offered by new nanomaterials and to introduce synthetic approaches that are not in the focus of recent literature but hold, in our opinion, great promise. We will span methods of low temperature "chimie douce" aqueous synthesis coupled to microwave heating, sol-gel chemistry and processing coupled to solid state reactions, and then molten salt synthesis. These protocols pave the way to metastable low valence oxyhydroxides, vanadates, perovskite oxides, boron carbon nitrides, and metal borides, all obtained at the nanoscale with structural and morphological features differing from "usual" nanomaterials. These nano-objects show original properties, from sensing, thermoelectricity, charge and spin transports, photoluminescence, and catalysis, which require advanced characterization of surface states. We then identify future trends of synthetic methodologies that will merit further attention in this burgeoning field, by emphasizing the importance of unveiling reaction mechanisms and coupling experiments with modeling.

Structure, optical and phonon properties of bulk and nanocrystalline Al2-xScx(WO4)3 solid solutions doped with Cr3+

NASA Astrophysics Data System (ADS)

Mączka, M.; Hermanowicz, K.; Pietraszko, A.; Yordanova, A.; Koseva, I.

2014-01-01

Pure and Cr3+ doped nanosized Al2-xScx(WO4)3 solid solutions were prepared by co-precipitation method as well as Al2-xScx(WO4)3 single crystals were grown by high-temperature flux method. The obtained samples were characterized by X-ray, Raman, IR, absorption and luminescence methods. Single crystal X-ray diffraction showed that AlSc(WO4)3 is orthorhombic at room temperature with space group Pnca and trivalent cations are statistically distributed. Raman and IR studies showed that Al2-xScx(WO4)3 solid solutions show "two mode" behavior. They also showed that vibrational properties of nanosized samples have been weakly modified in comparison with the bulk materials. The luminescence and absorption spectra revealed that chromium ions occupy two sites of weak and strong crystal field strength.

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

Aldegunde, Manuel, E-mail: M.A.Aldegunde-Rodriguez@warwick.ac.uk; Kermode, James R., E-mail: J.R.Kermode@warwick.ac.uk; Zabaras, Nicholas

This paper presents the development of a new exchange–correlation functional from the point of view of machine learning. Using atomization energies of solids and small molecules, we train a linear model for the exchange enhancement factor using a Bayesian approach which allows for the quantification of uncertainties in the predictions. A relevance vector machine is used to automatically select the most relevant terms of the model. We then test this model on atomization energies and also on bulk properties. The average model provides a mean absolute error of only 0.116 eV for the test points of the G2/97 set butmore » a larger 0.314 eV for the test solids. In terms of bulk properties, the prediction for transition metals and monovalent semiconductors has a very low test error. However, as expected, predictions for types of materials not represented in the training set such as ionic solids show much larger errors.« less

Liquid drops attract or repel by the inverted Cheerios effect.

PubMed

Karpitschka, Stefan; Pandey, Anupam; Lubbers, Luuk A; Weijs, Joost H; Botto, Lorenzo; Das, Siddhartha; Andreotti, Bruno; Snoeijer, Jacco H

2016-07-05

Solid particles floating at a liquid interface exhibit a long-ranged attraction mediated by surface tension. In the absence of bulk elasticity, this is the dominant lateral interaction of mechanical origin. Here, we show that an analogous long-range interaction occurs between adjacent droplets on solid substrates, which crucially relies on a combination of capillarity and bulk elasticity. We experimentally observe the interaction between droplets on soft gels and provide a theoretical framework that quantitatively predicts the interaction force between the droplets. Remarkably, we find that, although on thick substrates the interaction is purely attractive and leads to drop-drop coalescence, for relatively thin substrates a short-range repulsion occurs, which prevents the two drops from coming into direct contact. This versatile interaction is the liquid-on-solid analog of the "Cheerios effect." The effect will strongly influence the condensation and coarsening of drops on soft polymer films, and has potential implications for colloidal assembly and mechanobiology.

Moessbauer spectra of ferrite catalysts used in oxidative dehydrogenation

NASA Technical Reports Server (NTRS)

Cares, W. R.; Hightower, J. W.

1971-01-01

Room temperature Mossbauer spectroscopy was used to examine bulk changes which occur in low surface area CoFe2O4 and CuFe2O4 catalysts as a result of contact with various mixtures of trans-2-butene and O2 during oxidative dehydrogenation reactions at about 420 C. So long as there was at least some O2 in the gas phase, the CoFe2O4 spectrum was essentially unchanged. However, the spectrum changed from a random spinel in the oxidized state to an inverse spinel as it was reduced by oxide ion removal. The steady state catalyst lies very near the fully oxidized state. More dramatic solid state changes occurred as the CuFe2O4 underwent reduction. Under severe reduction, the ferrite was transformed into Cu and Fe3O4, but it could be reversibly recovered by oxidation. An intense doublet located near zero velocity persisted in all spectra of CuFe2O4 regardless of the state of reduction.

The influence of physical state on shikimic acid ozonolysis: a case for in situ microspectroscopy

NASA Astrophysics Data System (ADS)

Steimer, S. S.; Lampimäki, M.; Coz, E.; Grzinic, G.; Ammann, M.

2014-03-01

Atmospheric soluble organic aerosol material can become solid or semi-solid. Due to increasing viscosity and decreasing diffusivity, this can impact important processes such as gas uptake and reactivity within aerosols containing such substances. This work explores the dependence of shikimic acid ozonolysis on humidity and thereby viscosity. Shikimic acid, a proxy for oxygenated reactive organic material, reacts with O3 in a Criegee-type reaction. We used an environmental microreactor embedded in a Scanning Transmission X-ray Microscope (STXM) to probe this oxidation process. This technique facilitates in situ measurements with single micron-sized particles and allows to obtain Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra with high spatial resolution. Thus, the chemical evolution of the interior of the particles can be followed under reaction conditions. The experiments show that the overall degradation rate of shikimic acid is depending on the relative humidity in a way that is controlled by the decreasing diffusivity of ozone with decreasing humidity. This decreasing diffusivity is most likely linked to the increasing viscosity of the shikimic acid-water mixture. The degradation rate was also depending on particle size, most congruent with a reacto-diffusion limited kinetic case where the reaction progresses only in a shallow layer within the bulk. No gradient in the shikimic acid concentration was observed within the bulk material at any humidity indicating that the diffusivity of shikimic acid is still high enough to allow its equilibration throughout the particles on the time scale of hours at higher humidity and that the thickness of the oxidized layer under dry conditions, where the particles are solid, is beyond the resolution of STXM.

The influence of physical state on shikimic acid ozonolysis: a case for in situ microspectroscopy

NASA Astrophysics Data System (ADS)

Steimer, S. S.; Lampimäki, M.; Coz, E.; Grzinic, G.; Ammann, M.

2014-10-01

Atmospheric soluble organic aerosol material can become solid or semi-solid. Due to increasing viscosity and decreasing diffusivity, this can impact important processes such as gas uptake and reactivity within aerosols containing such substances. This work explores the dependence of shikimic acid ozonolysis on humidity and thereby viscosity. Shikimic acid, a proxy for oxygenated reactive organic material, reacts with O3 in a Criegee-type reaction. We used an environmental microreactor embedded in a scanning transmission X-ray microscope (STXM) to probe this oxidation process. This technique facilitates in situ measurements with single micron-sized particles and allows to obtain near-edge X-ray absorption fine structure (NEXAFS) spectra with high spatial resolution. Thus, the chemical evolution of the interior of the particles can be followed under reaction conditions. The experiments show that the overall degradation rate of shikimic acid is depending on the relative humidity in a way that is controlled by the decreasing diffusivity of ozone with decreasing humidity. This decreasing diffusivity is most likely linked to the increasing viscosity of the shikimic acid-water mixture. The degradation rate was also depending on particle size, most congruent with a reacto-diffusion limited kinetic case where the reaction progresses only in a shallow layer within the bulk. No gradient in the shikimic acid concentration was observed within the bulk material at any humidity indicating that the diffusivity of shikimic acid is still high enough to allow its equilibration throughout the particles on the timescale of hours at higher humidity and that the thickness of the oxidized layer under dry conditions, where the particles are solid, is beyond the resolution of STXM.

Correlation between structural, electrical and magnetic properties of GdMnO3 bulk ceramics

NASA Astrophysics Data System (ADS)

Samantaray, S.; Mishra, D. K.; Pradhan, S. K.; Mishra, P.; Sekhar, B. R.; Behera, Debdhyan; Rout, P. P.; Das, S. K.; Sahu, D. R.; Roul, B. K.

2013-08-01

This paper reports the effect of sintering temperature on ferroelectric properties of GdMnO3 (GMO) bulk ceramics at room temperature prepared by the conventional solid state reaction route following slow step sintering schedule. Ferroelectric hysteresis loop as well as sharp dielectric anomaly in pure (99.999%) GMO sintered ceramics has been clearly observed. Samples sintered at 1350 °C become orthorhombic with Pbnm space group and showed frequency independent sharp dielectric anomalies at 373 K and a square type of novel ferroelectric hysteresis loop was observed at room temperature. Interestingly, dielectric anomalies and ferroelectric behavior were observed to be dependent upon sintering temperature of GdMnO3. Room temperature dielectric constant (ɛr) value at different frequencies is observed to be abnormally high. The magnetic field and temperature dependent magnetization show antiferromagnetic behavior at 40 K for both 1350 °C and 1700 °C sintered GMO. Present findings showed the possibility of application of GdMnO3 at room temperature as multifunctional materials.

Influence of surface diffusion on the formation of hollow nanostructures induced by the Kirkendall effect: the basic concept.

PubMed

Fan, Hong Jin; Knez, Mato; Scholz, Roland; Hesse, Dietrich; Nielsch, Kornelius; Zacharias, Margit; Gösele, Ulrich

2007-04-01

The Kirkendall effect has been widely applied for fabrication of nanoscale hollow structures, which involves an unbalanced counterdiffusion through a reaction interface. Conventional treatment of this process only considers the bulk diffusion of growth species and vacancies. In this letter, a conceptual extension is proposed: the development of the hollow interior undergoes two main stages. The initial stage is the generation of small Kirkendall voids intersecting the compound interface via a bulk diffusion process; the second stage is dominated by surface diffusion of the core material (viz., the fast-diffusing species) along the pore surface. This concept applies to spherical as well as cylindrical nanometer and microscale structures, and even to macroscopic bilayers. As supporting evidence, we show the results of a spinel-forming solid-state reaction of core-shell nanowires, as well as of a planar bilayer of ZnO-Al2O3 to illustrate the influence of surface diffusion on the morphology evolution.

Pore Diameter Dependence and Segmental Dynamics of Poly-Z-L-lysine and Poly-L-alanine Confined in 1D Nanocylindrical Geometry

NASA Astrophysics Data System (ADS)

Tuncel, Eylul; Suzuki, Yasuhito; Iossifidis, Agathaggelos; Steinhart, Martin; Butt, Hans-Jurgen; Floudas, George; Duran, Hatice

Structure formation, thermodynamic stability, phase and dynamic behaviors of polypeptides are strongly affected by confinement. Since understanding the changes in these behaviors will allow their rational design as functional devices with tunable properties, herein we investigated Poly-Z-L-lysine (PZLL) and Poly-L-alanine (PAla) homopolypeptides confined in nanoporous alumina containing aligned cylindrical nanopores as a function of pore size by differential scanning calorimetry (DSC), Fourier Transform Infrared Spectroscopy, Solid-state NMR, X-ray diffraction, Dielectric spectroscopy(DS). Bulk PZLL exhibits a glass transition temperature (Tg) at about 301K while PZLL nanorods showed slightly lower Tg (294K). The dynamic investigation by DS also revealed a decrease (4K) in Tg between bulk and PZLL nanorods. DS is a very sensitive probe of the local and global secondary structure relaxation through the large dipole to study effect of confinement. The results revealed that the local segmental dynamics, associated with broken hydrogen bonds, and segmental dynamics speed-up on confinement.

Advances in the analysis of steroid hormone drugs in pharmaceuticals and environmental samples (2004-2010).

PubMed

Görög, Sándor

2011-06-25

A critical review of the literature of the analysis of steroid hormone drugs is presented based on 213 publications published between 2004 and 2010. The state of the art of the assay and purity check of bulk drug materials is characterized on the basis of the principal pharmacopoeias supplemented by the literature dealing with their impurity profiling and solid state characterization. The determination of the active ingredients and impurities/degradants in pharmaceutical formulation by HPLC, other chromatographic, electrodriven, spectrophotometric and other methods is also summarized. A short section deals with the application of analytical methods in drug research. The literature of the determination of steroid hormones in environmental samples is summarized in tabulated form. Copyright © 2010 Elsevier B.V. All rights reserved.

Quantum Stress: Density Functional Theory Formulation and Physical Manifestation

NASA Astrophysics Data System (ADS)

Hu, Hao; Liu, Feng

2012-02-01

The concept of ``quantum stress (QS)'' is introduced and formulated within density functional theory (DFT), to underlie extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. An explicit expression of QS (σ^Q) is derived in relation to the deformation potential of electronic states (ξ) and the variation of electron density (δn), σ^Q=ξ(δn), as a quantum analog of classical Hook's law. Two distinct QS manifestations are demonstrated quantitatively by DFT calculations: (1) in the form of bulk stress induced by charge carriers; and (2) in the form of surface stress induced by quantum confinement. QS has broad implications in physical phenomena and technological applications that are based on coupling of electronic structure with lattice strain.

Non-resonant inelastic x-ray scattering spectra of lithiated titanium oxides for battery applications

NASA Astrophysics Data System (ADS)

Nagle, Kenneth; Balasubramanian, Mali; Johnson, Christopher; Seidler, Gerald; Belharouak, Ilias

2008-03-01

Although lithium-ion batteries now see widespread use, there remain considerable questions concerning the basic solid state chemistry of both electrodes. Improved understanding of the local electronic structure, particularly the mechanism of charge transfer upon insertion and removal of lithium, could lead to innovation in battery design and improved performance. We present non-resonant inelastic x-ray scattering (NRIXS) spectra from 2p initial states in titanium; these spectra are among the first recorded for such states in a transition metal. These spectra were obtained using the lower energy resolution inelastic x-ray scattering (LERIX) spectrometer, which is capable of making simultaneous measurements at nineteen values of momentum transfer. We demonstrate the ability to obtain soft x-ray absorption-like information using a bulk-sensitive, hard x-ray technique. In addition, at high momentum transfer NRIXS provides information about non-dipole transitions that are inaccessible by soft x-ray spectroscopic methods.

Localized diffusive motion on two different time scales in solid alkane nanoparticles

NASA Astrophysics Data System (ADS)

Wang, S.-K.; Mamontov, E.; Bai, M.; Hansen, F. Y.; Taub, H.; Copley, J. R. D.; García Sakai, V.; Gasparovic, G.; Jenkins, T.; Tyagi, M.; Herwig, K. W.; Neumann, D. A.; Montfrooij, W.; Volkmann, U. G.

2010-09-01

High-energy-resolution quasielastic neutron scattering on three complementary spectrometers has been used to investigate molecular diffusive motion in solid nano- to bulk-sized particles of the alkane n-C32H66. The crystalline-to-plastic and plastic-to-fluid phase transition temperatures are observed to decrease as the particle size decreases. In all samples, localized molecular diffusive motion in the plastic phase occurs on two different time scales: a "fast" motion corresponding to uniaxial rotation about the long molecular axis; and a "slow" motion attributed to conformational changes of the molecule. Contrary to the conventional interpretation in bulk alkanes, the fast uniaxial rotation begins in the low-temperature crystalline phase.

Differential Enzyme Flexibility Probed Using Solid-State Nanopores.

PubMed

Hu, Rui; Rodrigues, João V; Waduge, Pradeep; Yamazaki, Hirohito; Cressiot, Benjamin; Chishti, Yasmin; Makowski, Lee; Yu, Dapeng; Shakhnovich, Eugene; Zhao, Qing; Wanunu, Meni

2018-05-22

Enzymes and motor proteins are dynamic macromolecules that coexist in a number of conformations of similar energies. Protein function is usually accompanied by a change in structure and flexibility, often induced upon binding to ligands. However, while measuring protein flexibility changes between active and resting states is of therapeutic significance, it remains a challenge. Recently, our group has demonstrated that breadth of signal amplitudes in measured electrical signatures as an ensemble of individual protein molecules is driven through solid-state nanopores and correlates with protein conformational dynamics. Here, we extend our study to resolve subtle flexibility variation in dihydrofolate reductase mutants from unlabeled single molecules in solution. We first demonstrate using a canonical protein system, adenylate kinase, that both size and flexibility changes can be observed upon binding to a substrate that locks the protein in a closed conformation. Next, we investigate the influence of voltage bias and pore geometry on the measured electrical pulse statistics during protein transport. Finally, using the optimal experimental conditions, we systematically study a series of wild-type and mutant dihydrofolate reductase proteins, finding a good correlation between nanopore-measured protein conformational dynamics and equilibrium bulk fluorescence probe measurements. Our results unequivocally demonstrate that nanopore-based measurements reliably probe conformational diversity in native protein ensembles.

Bulk and surface states carried supercurrent in ballistic Nb-Dirac semimetal Cd3As2 nanowire-Nb junctions

NASA Astrophysics Data System (ADS)

Li, Cai-Zhen; Li, Chuan; Wang, Li-Xian; Wang, Shuo; Liao, Zhi-Min; Brinkman, Alexander; Yu, Da-Peng

2018-03-01

A three-dimensional Dirac semimetal has bulk Dirac cones in all three momentum directions and Fermi arc like surface states, and can be converted into a Weyl semimetal by breaking time-reversal symmetry. However, the highly conductive bulk state usually hides the electronic transport from the surface state in Dirac semimetal. Here, we demonstrate the supercurrent carried by bulk and surface states in Nb -Cd3As2 nanowire-Nb short and long junctions, respectively. For the ˜1 -μ m -long junction, the Fabry-Pérot interferences-induced oscillations of the critical supercurrent are observed, suggesting the ballistic transport of the surface states carried supercurrent, where the bulk states are decoherent and the topologically protected surface states still stay coherent. Moreover, a superconducting dome is observed in the long junction, which is attributed to the enhanced dephasing from the interaction between surface and bulk states as tuning gate voltage to increase the carrier density. The superconductivity of topological semimetal nanowire is promising for braiding of Majorana fermions toward topological quantum computing.

An experimental and theoretical investigation into the ``worm-hole'' effect

NASA Astrophysics Data System (ADS)

Zhao, Liang; Su, Jiancang; Zhang, Xibo; Pan, Yafeng; Wang, Limin; Fang, Jinpeng; Sun, Xu; Li, Rui; Zeng, Bo; Cheng, Jie

2013-08-01

On a nanosecond time scale, solid insulators abnormally fail in bulk rather than on surface, which is termed as the "worm-hole" effect. By using a generator with adjustable output pulse width and dozens of organic glass (PMMA) and polystyrene (PS) samples, experiments to verify this effect are conducted. The results show that under short pulses of 10 ns, all the samples fail due to bulk breakdown, whereas when the pulse width is tuned to a long pulse of 7 μs, the samples fail as a result of surface flashover. The experimental results are interpreted by analyzing the conditions for the bulk breakdown and the surface flashover. It is found that under short pulses, the flashover threshold would be as high as the bulk breakdown strength (EBD) and the flashover time delay (td) would be longer than the pulse width (τ), both of which make the dielectrics' cumulative breakdown occur easily; whereas under long pulses, that Ef is much lower than EBD and td is smaller than τ is advantageous to the occurrence of the surface flashover. In addition, a general principle on solid insulation design under short pulse condition is proposed based on the experimental results and the theoretical analysis.

Fast surface crystallization of amorphous griseofulvin below T g.

PubMed

Zhu, Lei; Jona, Janan; Nagapudi, Karthik; Wu, Tian

2010-08-01

To study crystal growth rates of amorphous griseofulvin (GSF) below its glass transition temperature (T (g)) and the effect of surface crystallization on the overall crystallization kinetics of amorphous GSF. Amorphous GSF was generated by melt quenching. Surface and bulk crystal growth rates were determined using polarized light microscope. X-ray powder diffraction (XRPD) and Raman microscopy were used to identify the polymorph of the crystals. Crystallization kinetics of amorphous GSF powder stored at 40 degrees C (T (g)-48 degrees C) and room temperature (T (g)-66 degrees C) was monitored using XRPD. Crystal growth at the surface of amorphous GSF is 10- to 100-fold faster than that in the bulk. The surface crystal growth can be suppressed by an ultrathin gold coating. Below T (g), the crystallization of amorphous GSF powder was biphasic with a rapid initial crystallization stage dominated by the surface crystallization and a slow or suspended late stage controlled by the bulk crystallization. GSF exhibits the fastest surface crystallization kinetics among the known amorphous pharmaceutical solids. Well below T (g), surface crystallization dominated the overall crystallization kinetics of amorphous GSF powder. Thus, surface crystallization should be distinguished from bulk crystallization in studying, modeling and controlling the crystallization of amorphous solids.

Profiling the Local Seebeck Coefficient of InAs-GaAs Quantum Dots Using Scanning Thermoelectric Microscopy

NASA Astrophysics Data System (ADS)

Lin, Yen-Hsiang; Walrath, Jenna; Huang, Simon; Goldman, Rachel

2014-03-01

Thermoelectric (TE) devices offer a method of recovering waste heat through solid state conversion of heat to electricity. However, the typical efficiencies of TE devices are 5-10% which constitutes a barrier to wide spread use. There have recently been a number of reports of an increase in the bulk thermopower due to nanostructuring. In addition to our recent report of enhanced thermopower for GaAs embedded with indium nanocrystals, a theoretical study by Mahan and Sofo suggested that the best thermoelectric materials have a delta function density of states. Quantum dots fit ideally into such a picture. To date, the influence of nanostructuring on the electronic LDOS and thermopower has been studied using spatially averaged measurements; a nanoscale investigation of the effects of nanostructures on thermopower has yet to be presented. To investigate the link between dimensionality and TE properties, we are examining structures ranging from QDs to bulk-like layers, comparing SThEM measurements of the local Seebeck coefficient, S, with STS measurements of the local density of states (LDOS). STM, STS, and SThEM performed on InAs quantum dots (QDs) grown on GaAs. SThEM reveals enhanced S-values near the QD edge; STS reveals band-bending at the QD/GaAs interface, suggesting that the S enhancement is due to interfacial charge accumulation.

49 CFR 172.800 - Purpose and applicability.

Code of Federal Regulations, 2013 CFR

2013-10-01

...,000 kg (6,614 pounds) for solids or 3,000 liters (792 gallons) for liquids and gases in a single packaging such as a cargo tank motor vehicle, portable tank, tank car, or other bulk container. (1) Any... emulsions, suspensions, or gels; (11) Any quantity of organic peroxide, Type B, liquid or solid, temperature...

49 CFR 172.800 - Purpose and applicability.

Code of Federal Regulations, 2011 CFR

2011-10-01

...,000 kg (6,614 pounds) for solids or 3,000 liters (792 gallons) for liquids and gases in a single packaging such as a cargo tank motor vehicle, portable tank, tank car, or other bulk container. (1) Any... emulsions, suspensions, or gels; (11) Any quantity of organic peroxide, Type B, liquid or solid, temperature...

49 CFR 172.800 - Purpose and applicability.

Code of Federal Regulations, 2012 CFR

2012-10-01

...,000 kg (6,614 pounds) for solids or 3,000 liters (792 gallons) for liquids and gases in a single packaging such as a cargo tank motor vehicle, portable tank, tank car, or other bulk container. (1) Any... emulsions, suspensions, or gels; (11) Any quantity of organic peroxide, Type B, liquid or solid, temperature...

49 CFR 172.800 - Purpose and applicability.

Code of Federal Regulations, 2014 CFR

2014-10-01

...,000 kg (6,614 pounds) for solids or 3,000 liters (792 gallons) for liquids and gases in a single packaging such as a cargo tank motor vehicle, portable tank, tank car, or other bulk container. (1) Any... emulsions, suspensions, or gels; (11) Any quantity of organic peroxide, Type B, liquid or solid, temperature...

Chemically interconnected light-weight 3D-carbon nanotube solid network

DOE PAGES

Ozden, Sehmus; Tsafack, Thierry; Owuor, Peter S.; ...

2017-03-31

Owing to the weak physical interactions such as van der Waals and π-π interactions, which hold nanotubes together in carbon nanotube (CNT) bulk structures, the tubes can easily slide on each other. In creating covalent interconnection between individual carbon nanotube (CNT) structures we saw remarkable improvements in the properties of their three-dimensional (3D) bulk structures. The creation of such nanoengineered 3D solid structures with improved properties and low-density remains one of the fundamental challenges in real-world applications. We also report the scalable synthesis of low-density 3D macroscopic structure made of covalently interconnected nanotubes using free-radical polymerization method after functionalized CNTsmore » with allylamine monomers. The resulted interconnected highly porous solid structure exhibits higher mechanical properties, larger surface area and greater porosity than non-crosslinked nanotube structures. To gain further insights into the deformation mechanisms of nanotubes, fully atomistic reactive molecular dynamics simulations are used. Here we demonstrate one such utility in CO 2 uptake, whose interconnected solid structure performed better than non-interconnected structures.« less

Many-body interactions and high-pressure equations of state in rare-gas solids

NASA Astrophysics Data System (ADS)

Freiman, Yu. A.; Tretyak, S. M.

2007-06-01

The T =0K equations of state (EOS) of rare-gas solids (RGS) (He, Ne, Ar, Kr, and Xe) are calculated in the experimentally studied ranges of pressures with the two- and three-body interatomic forces taken into account. Solid-state corrections to the pure two-body Aziz et al. potentials included the long-range Axilrod-Teller three-body interaction and short-range three-body exchange interaction. The energy-scale and length-scale parameters of the latter were taken as adjustable parameters of theory. The calculated T =0K EOS for all RGS are in excellent agreement with experiment in the whole range of pressures. The calculated EOS for Ar, Kr, and Xe exhibit inflection points where the isothermal bulk moduli have non-physical maxima, indicating that account of only three-body forces becomes insufficient. These points lie at pressures 250, 200, and 175GPa (volume compressions of approximately 4.8, 4.1, and 3.6) for Ar, Kr, and Xe, respectively. No such points were found in the calculated EOS of He and Ne. The relative magnitude of the three-body contribution to the ground-state energy with respect to the two-body one as a function of the volume compression was found to be nonmonotonic in the sequence Ne-Ar-Kr-Xe. In a large range of compressions, Kr has the highest value of this ratio. This anomalously high three-body exchange force contributes to the EOS a negative pressure so large that the EOS for Kr and Ar as a function of compression nearly coincide. At compressions higher than approximately 3.5 the curves intersect, and further on, the EOS of Kr lies lower than that of Ar.

Prediction of changes in important physical parameters during composting of separated animal slurry solid fractions.

PubMed

Chowdhury, Md Albarune; de Neergaard, Andreas; Jensen, Lars Stoumann

2014-01-01

Solid-liquid separation of animal slurry, with solid fractions used for composting, has gained interest recently. However, efficient composting of separated animal slurry solid fractions (SSFs) requires a better understanding of the process dynamics in terms of important physical parameters and their interacting physical relationships in the composting matrix. Here we monitored moisture content, bulk density, particle density and air-filled porosity (AFP) during composting of SSF collected from four commercially available solid-liquid separators. Composting was performed in laboratory-scale reactors for 30 days (d) under forced aeration and measurements were conducted on the solid samples at the beginning of composting and at 10-d intervals during composting. The results suggest that differences in initial physical properties of SSF influence the development of compost maximum temperatures (40-70 degreeC). Depending on SSF, total wet mass and volume losses (expressed as % of initial value) were up to 37% and 34%, respectively. After 30 d of composting, relative losses of total solids varied from 17.9% to 21.7% and of volatile solids (VS) from 21.3% to 27.5%, depending on SSF. VS losses in all composts showed different dynamics as described by the first-order kinetic equation. The estimated component particle density of 1441 kg m-3 for VS and 2625 kg m-3 for fixed solids can be used to improve estimates of AFP for SSF within the range tested. The linear relationship between wet bulk density and AFP reported by previous researchers held true for SSF.

Solid-liquid critical behavior of water in nanopores.

PubMed

Mochizuki, Kenji; Koga, Kenichiro

2015-07-07

Nanoconfined liquid water can transform into low-dimensional ices whose crystalline structures are dissimilar to any bulk ices and whose melting point may significantly rise with reducing the pore size, as revealed by computer simulation and confirmed by experiment. One of the intriguing, and as yet unresolved, questions concerns the observation that the liquid water may transform into a low-dimensional ice either via a first-order phase change or without any discontinuity in thermodynamic and dynamic properties, which suggests the existence of solid-liquid critical points in this class of nanoconfined systems. Here we explore the phase behavior of a model of water in carbon nanotubes in the temperature-pressure-diameter space by molecular dynamics simulation and provide unambiguous evidence to support solid-liquid critical phenomena of nanoconfined water. Solid-liquid first-order phase boundaries are determined by tracing spontaneous phase separation at various temperatures. All of the boundaries eventually cease to exist at the critical points and there appear loci of response function maxima, or the Widom lines, extending to the supercritical region. The finite-size scaling analysis of the density distribution supports the presence of both first-order and continuous phase changes between solid and liquid. At around the Widom line, there are microscopic domains of two phases, and continuous solid-liquid phase changes occur in such a way that the domains of one phase grow and those of the other evanesce as the thermodynamic state departs from the Widom line.

Modeling and experimental evaluation of the diffusion bonding of the oxide dispersion strengthened steel PM2000

NASA Astrophysics Data System (ADS)

Sittel, Wiebke; Basuki, Widodo W.; Aktaa, Jarir

2015-10-01

A modeling based optimization process of the solid state diffusion bonding is presented for joining ferritic oxide dispersion strengthened steels PM2000. An optimization study employing varying bonding temperatures and pressures results in almost the same strength and toughness of the bonded compared to the as received material. TEM investigations of diffusion bonded samples show a homogeneous distribution of oxide particles at the bonding seam similar to that in the bulk. Hence, no loss in strength or creep resistance due to oxide particle agglomeration is found, as verified by the mechanical properties observed for the joint.

Extremely Low Loss Phonon-Trapping Cryogenic Acoustic Cavities for Future Physical Experiments

PubMed Central

Galliou, Serge; Goryachev, Maxim; Bourquin, Roger; Abbé, Philippe; Aubry, Jean Pierre; Tobar, Michael E.

2013-01-01

Low loss Bulk Acoustic Wave devices are considered from the point of view of the solid state approach as phonon-confining cavities. We demonstrate effective design of such acoustic cavities with phonon-trapping techniques exhibiting extremely high quality factors for trapped longitudinally-polarized phonons of various wavelengths. Quality factors of observed modes exceed 1 billion, with a maximum Q-factor of 8 billion and Q × f product of 1.6 · 1018 at liquid helium temperatures. Such high sensitivities allow analysis of intrinsic material losses in resonant phonon systems. Various mechanisms of phonon losses are discussed and estimated. PMID:23823569

Supramolecular Assembly of Single-Source Metal-Chalcogenide Nanocrystal Precursors.

PubMed

Smith, Stephanie C; Bryks, Whitney; Tao, Andrea R

2018-05-28

In this Feature Article, we discuss our recent work in the synthesis of novel supramolecular precursors for semiconductor nanocrystals. Metal chalcogenolates that adopt liquid crystalline phases are employed as single-source precursors that template the growth of shaped solid-state nanocrystals. Supramolecular assembly is programmed by both precursor chemical composition and molecular parameters such alkyl chain length, steric bulk, and the intercalation of halide ions. Here, we explore the various design principles that enable the rational synthesis of these single-source precursors, their liquid crystalline phases, and the various semiconductor nanocrystal products that can be generated by thermolysis, ranging from highly anisotropic two-dimensional nanosheets and nanodisks to spheres.

Giant Spherical Cluster with I-C140 Fullerene Topology**

PubMed Central

Heinl, Sebastian; Peresypkina, Eugenia; Sutter, Jörg; Scheer, Manfred

2015-01-01

We report on an effective cluster expansion of CuBr-linked aggregates by the increase of the steric bulk of the CpR ligand in the pentatopic molecules [CpRFe(η5-P5)]. Using [CpBIGFe(η5-P5)] (CpBIG=C5(4-nBuC6H4)5), the novel multishell aggregate [{CpBIGFe(η5:2:1:1:1:1:1-P5)}12(CuBr)92] is obtained. It shows topological analogy to the theoretically predicted I-C140 fullerene molecule. The spherical cluster was comprehensively characterized by various methods in solution and in the solid state. PMID:26411255

Organization of Amphiphilic Molecular Disks with Branched Hydrophilic Tails and Hexa-peri-hexabenzocoronene Core

NASA Astrophysics Data System (ADS)

Lee, Myongsoo; Kim, Jung-Woo; Yoo, Yong-Sik; Peleshanko, Sergey; Larson, Kirsten; Vaknin, David; Markutsya, Sergei; Tsukruk, Vladimir V.

2002-03-01

Amphiphilic branched discotics consisting of the aromatic core and oligoethers as the branched peripheral chains have been characterized in bulk and monolayer states. The discotics based on di-branched oligoether side chains have been observed to self-organize into an ordered hexagonal columnar structure within liquid crystalline (LC) phases. The tetrabranched molecule showed only an isotropic liquid. The LC molecules with di-branched tails have been observed to form stable monolayers on the water surface in contrast to the tetra-branched tails. We suggest a crab-like molecular conformation and cluster-segregated monolayers with six-fold symmetry of face-on packing on a solid surface.

Bubble template synthesis of Sn2Nb2O7 hollow spheres for enhanced visible-light-driven photocatalytic hydrogen production.

PubMed

Zhou, Chao; Zhao, Yufei; Bian, Tong; Shang, Lu; Yu, Huijun; Wu, Li-Zhu; Tung, Chen-Ho; Zhang, Tierui

2013-10-28

Hierarchical Sn2Nb2O7 hollow spheres were prepared for the first time via a facile hydrothermal route using bubbles generated in situ from the decomposition of urea as soft templates. The as-obtained hollow spheres with a large specific surface area of 58.3 m(2) g(-1) show improved visible-light-driven photocatalytic H2 production activity in lactic acid aqueous solutions, about 4 times higher than that of the bulk Sn2Nb2O7 sample prepared by a conventional high temperature solid state reaction method.

Bulk solitary waves in elastic solids

NASA Astrophysics Data System (ADS)

Samsonov, A. M.; Dreiden, G. V.; Semenova, I. V.; Shvartz, A. G.

2015-10-01

A short and object oriented conspectus of bulk solitary wave theory, numerical simulations and real experiments in condensed matter is given. Upon a brief description of the soliton history and development we focus on bulk solitary waves of strain, also known as waves of density and, sometimes, as elastic and/or acoustic solitons. We consider the problem of nonlinear bulk wave generation and detection in basic structural elements, rods, plates and shells, that are exhaustively studied and widely used in physics and engineering. However, it is mostly valid for linear elasticity, whereas dynamic nonlinear theory of these elements is still far from being completed. In order to show how the nonlinear waves can be used in various applications, we studied the solitary elastic wave propagation along lengthy wave guides, and remarkably small attenuation of elastic solitons was proven in physical experiments. Both theory and generation for strain soliton in a shell, however, remained unsolved problems until recently, and we consider in more details the nonlinear bulk wave propagation in a shell. We studied an axially symmetric deformation of an infinite nonlinearly elastic cylindrical shell without torsion. The problem for bulk longitudinal waves is shown to be reducible to the one equation, if a relation between transversal displacement and the longitudinal strain is found. It is found that both the 1+1D and even the 1+2D problems for long travelling waves in nonlinear solids can be reduced to the Weierstrass equation for elliptic functions, which provide the solitary wave solutions as appropriate limits. We show that the accuracy in the boundary conditions on free lateral surfaces is of crucial importance for solution, derive the only equation for longitudinal nonlinear strain wave and show, that the equation has, amongst others, a bidirectional solitary wave solution, which lead us to successful physical experiments. We observed first the compression solitary wave in the duct-like polymer shell and proved, that there is no tensile area behind the wave, the bulk soliton propagates on a distance many times longer than its wave length, while both its shape and amplitude remain unchanged. We demonstrated recently how the strain solitons can be used for non-destructive testing (NDT) of laminated composites, used nowadays for various applications, e.g., in microelectronics, aerospace and automotive industries, and bulk strain solitons are among prospective instruments for NDT. Being aimed to propose the bulk strain solitons as an instrument for NDT in solids, we studied numerically the evolution of them in various wave guides with local defects, and shown that the strain soliton undergoes changes in amplitude, phase shift and the shape, that are distinctive and can be estimated. To sum up, now we are able to propose a new NDT technique, based on bulk strain soliton propagation in structural elements.

Quantum junction solar cells.

PubMed

Tang, Jiang; Liu, Huan; Zhitomirsky, David; Hoogland, Sjoerd; Wang, Xihua; Furukawa, Melissa; Levina, Larissa; Sargent, Edward H

2012-09-12

Colloidal quantum dot solids combine convenient solution-processing with quantum size effect tuning, offering avenues to high-efficiency multijunction cells based on a single materials synthesis and processing platform. The highest-performing colloidal quantum dot rectifying devices reported to date have relied on a junction between a quantum-tuned absorber and a bulk material (e.g., TiO(2)); however, quantum tuning of the absorber then requires complete redesign of the bulk acceptor, compromising the benefits of facile quantum tuning. Here we report rectifying junctions constructed entirely using inherently band-aligned quantum-tuned materials. Realizing these quantum junction diodes relied upon the creation of an n-type quantum dot solid having a clean bandgap. We combine stable, chemically compatible, high-performance n-type and p-type materials to create the first quantum junction solar cells. We present a family of photovoltaic devices having widely tuned bandgaps of 0.6-1.6 eV that excel where conventional quantum-to-bulk devices fail to perform. Devices having optimal single-junction bandgaps exhibit certified AM1.5 solar power conversion efficiencies of 5.4%. Control over doping in quantum solids, and the successful integration of these materials to form stable quantum junctions, offers a powerful new degree of freedom to colloidal quantum dot optoelectronics.

Antimony leaching and chemical species analyses in an industrial solid waste: Surface and bulk speciation using ToF-SIMS and XANES.

PubMed

Kappen, P; Ferrando-Miguel, G; Reichman, S M; Innes, L; Welter, E; Pigram, P J

2017-05-05

The surface chemistry and bulk chemical speciation of solid industrial wastes containing 8wt-% antimony (Sb) were investigated using synchrotron X-ray Absorption Near Edge Structure (XANES) and Time-of-Flight Ion Secondary Mass Spectrometry (ToF-SIMS). Leaching experiments were conducted in order to better understand the behavior of Sb in waste streams and to inform regulatory management of antimony-containing wastes. The experiments also demonstrate how a combination of XANES and ToF-SIMS adds value to the field of waste investigations. Leaching treatments (acid and base) were performed at a synchrotron over 24h time periods. Surface analyses of the wastes before leaching showed the presence of Sb associated with S and O. Bulk analyses revealed Sb to be present, primarily, as trivalent sulfide species. Both acid and base leaching did not change the antimony speciation on the solid. Leaching transferred about 1% of the total Sb into solution where Sb was found to be present as Sb(V). XANES data showed similarities between leachate and FeSbO 4 . During base leaching, the Sb content in solution gradually increased over time, and potential desorption mechanisms are discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

Multivalent-Ion-Activated Protein Adsorption Reflecting Bulk Reentrant Behavior.

PubMed

Fries, Madeleine R; Stopper, Daniel; Braun, Michal K; Hinderhofer, Alexander; Zhang, Fajun; Jacobs, Robert M J; Skoda, Maximilian W A; Hansen-Goos, Hendrik; Roth, Roland; Schreiber, Frank

2017-12-01

Protein adsorption at the solid-liquid interface is an important phenomenon that often can be observed as a first step in biological processes. Despite its inherent importance, still relatively little is known about the underlying microscopic mechanisms. Here, using multivalent ions, we demonstrate the control of the interactions and the corresponding adsorption of net-negatively charged proteins (bovine serum albumin) at a solid-liquid interface. This is demonstrated by ellipsometry and corroborated by neutron reflectivity and quartz-crystal microbalance experiments. We show that the reentrant condensation observed within the rich bulk phase behavior of the system featuring a nonmonotonic dependence of the second virial coefficient on salt concentration c_{s} is reflected in an intriguing way in the protein adsorption d(c_{s}) at the interface. Our findings are successfully described and understood by a model of ion-activated patchy interactions within the framework of the classical density functional theory. In addition to the general challenge of connecting bulk and interface behavior, our work has implications for, inter alia, nucleation at interfaces.

Formation and coalescence of nanobubbles under controlled gas concentration and species

NASA Astrophysics Data System (ADS)

Li, Chenliang; Zhang, A.-Man; Wang, Shiping; Cui, Pu

2018-01-01

Using molecular dynamics simulations, the effects of gas concentration and species on the coalescence and growth of nanobubbles were systematically investigated. With increasing gas concentration, not only surface nanobubbles but also bulk nanobubbles are formed. The bulk nanobubble in water is less explored so far. Here, its coalescence, stability, movement trajectory and velocity are discussed. A comparison of the motion and coalescence of the bulk nanobubble to the surface nanobubble, directly demonstrates that the three-phase contact line plays a crucial role for surface nanobubble stability. Compared with the bubble size, the distance between surface nanobubbles is a more important factor to decide the merging order among three nanobubbles. The study also shows that three factors including the oversaturated gas concentration, the distance between surface nanobubbles, and the stronger solid-gas interactions influence the formation of the gas-enrichment layer at the solid-liquid interface. The result has an important significance to enhancing the boundary slip due to the presence of nanobubbles.

Multivalent-Ion-Activated Protein Adsorption Reflecting Bulk Reentrant Behavior

NASA Astrophysics Data System (ADS)

Fries, Madeleine R.; Stopper, Daniel; Braun, Michal K.; Hinderhofer, Alexander; Zhang, Fajun; Jacobs, Robert M. J.; Skoda, Maximilian W. A.; Hansen-Goos, Hendrik; Roth, Roland; Schreiber, Frank

2017-12-01

Protein adsorption at the solid-liquid interface is an important phenomenon that often can be observed as a first step in biological processes. Despite its inherent importance, still relatively little is known about the underlying microscopic mechanisms. Here, using multivalent ions, we demonstrate the control of the interactions and the corresponding adsorption of net-negatively charged proteins (bovine serum albumin) at a solid-liquid interface. This is demonstrated by ellipsometry and corroborated by neutron reflectivity and quartz-crystal microbalance experiments. We show that the reentrant condensation observed within the rich bulk phase behavior of the system featuring a nonmonotonic dependence of the second virial coefficient on salt concentration cs is reflected in an intriguing way in the protein adsorption d (cs) at the interface. Our findings are successfully described and understood by a model of ion-activated patchy interactions within the framework of the classical density functional theory. In addition to the general challenge of connecting bulk and interface behavior, our work has implications for, inter alia, nucleation at interfaces.

Co-composting of organic fraction of municipal solid waste mixed with different bulking waste: characterization of physicochemical parameters and microbial enzymatic dynamic.

PubMed

Awasthi, Mukesh Kumar; Pandey, Akhilesh Kumar; Bundela, Pushpendra Singh; Khan, Jamaluddin

2015-04-01

The effect of various bulking waste such as wood shaving, agricultural and yard trimming waste combined with organic fraction of municipal solid waste (OFMSW) composting was investigated through assessing their influence on microbial enzymatic activities and quality of finished compost. All three piles of OFMSW with different bulking waste were inoculated with microbial consortium. The results revealed that OFMSW combined with wood shaving and microbial consortium (Phanerochaete chrysosporium, Trichoderma viride and Pseudomonas aeruginosa) were helpful tool to facilitate the enzymatic activity and shortened composting period within 4 weeks. Maximum enzymatic activity were observed in pile 1 and 3 during the first 3 weeks, while in pile 2 relatively very low. But phosphatase activity was relatively higher in all piles until the end of the process. Maturity parameters of compost quality also favored the pile 1 as the best formulation for OFMSW composting. Copyright © 2015 Elsevier Ltd. All rights reserved.

Multi-scale study of condensation in water jets using ellipsoidal-statistical Bhatnagar-Gross-Krook and molecular dynamics modeling

NASA Astrophysics Data System (ADS)

Li, Zheng; Borner, Arnaud; Levin, Deborah A.

2014-06-01

Homogeneous water condensation and ice formation in supersonic expansions to vacuum for stagnation pressures from 12 to 1000 mbar are studied using the particle-based Ellipsoidal-Statistical Bhatnagar-Gross-Krook (ES-BGK) method. We find that when condensation starts to occur, at a stagnation pressure of 96 mbar, the increase in the degree of condensation causes an increase in the rotational temperature due to the latent heat of vaporization. The simulated rotational temperature profiles along the plume expansion agree well with measurements confirming the kinetic homogeneous condensation models and the method of simulation. Comparisons of the simulated gas and cluster number densities, cluster size for different stagnation pressures along the plume centerline were made and it is found that the cluster size increase linearly with respect to stagnation pressure, consistent with classical nucleation theory. The sensitivity of our results to cluster nucleation model and latent heat values based on bulk water, specific cluster size, or bulk ice are examined. In particular, the ES-BGK simulations are found to be too coarse-grained to provide information on the phase or structure of the clusters formed. For this reason, molecular dynamics simulations of water condensation in a one-dimensional free expansion to simulate the conditions in the core of a plume are performed. We find that the internal structure of the clusters formed depends on the stagnation temperature. A larger cluster of average size 21 was tracked down the expansion, and a calculation of its average internal temperature as well as a comparison of its radial distribution functions (RDFs) with values measured for solid amorphous ice clusters lead us to conclude that this cluster is in a solid-like rather than liquid form. In another molecular-dynamics simulation at a much lower stagnation temperature, a larger cluster of size 324 and internal temperature 200 K was extracted from an expansion plume and equilibrated to determine its RDF and self-diffusion coefficient. The value of the latter shows that this cluster is formed in a supercooled liquid state rather than in an amorphous solid state.

Nanometre-scale 3D defects in Cr2AlC thin films.

PubMed

Chen, Y T; Music, D; Shang, L; Mayer, J; Schneider, J M

2017-04-20

MAX-phase Cr 2 AlC containing thin films were synthesized by magnetron sputtering in an industrial system. Nanometre-scale 3D defects are observed near the boundary between regions of Cr 2 AlC and of the disordered solid solution (CrAl) x C y . Shrinkage of the Cr-Cr interplanar distance and elongation of the Cr-Al distance in the vicinity of the defects are detected using transmission electron microscopy. The here observed deformation surrounding the defects was described using density functional theory by comparing the DOS of bulk Cr 2 AlC with the DOS of a strained and unstrained Cr 2 AlC(0001) surface. From the partial density of states analysis, it can be learned that Cr-C bonds are stronger than Cr-Al bonds in bulk Cr 2 AlC. Upon Cr 2 AlC(0001) surface formation, both bonds are weakened. While the Cr-C bonds recover their bulk strength as Cr 2 AlC(0001) is strained, the Cr-Al bonds experience only a partial recovery, still being weaker than their bulk counterparts. Hence, the strain induced bond strengthening in Cr 2 AlC(0001) is larger for Cr d - C p bonds than for Cr d - Al p bonds. The here observed changes in bonding due to the formation of a strained surface are consistent with the experimentally observed elongation of the Cr-Al distance in the vicinity of nm-scale 3D defects in Cr 2 AlC thin films.

Preparation by Poly(Acrylic Acid) Sol-Gel Method and Thermoelectric Properties of γ-Na x CoO2 Bulk Materials

NASA Astrophysics Data System (ADS)

Li, Xiaoyu; Zhang, Li; Tang, Xinfeng

2017-11-01

γ-Na x CoO2 single-phase powders have been synthesized by a poly(acrylic acid) (PAA) sol-gel (SG) method, and γ-Na x CoO2 bulk ceramic fabricated using spark plasma sintering. The effects of the PAA concentration on the sample phase composition and morphology were investigated. The thermoelectric properties of the γ-Na x CoO2 bulk ceramic were also studied. The results show that the PAA concentration did not significantly affect the crystalline phase of the product. However, agglomeration of γ-Na x CoO2 crystals was suppressed by the steric effect of PAA. The Na x CoO2 bulk ceramic obtained using the PAA SG method had higher crystallographic anisotropy, better chemical homogeneity, and higher density than the sample obtained by solid-state reaction (SSR), leading to improved thermoelectric performance. The PAA SG sample had power factor (in-plane PF = σS 2) of 0.61 mW m-1 K-2 and dimensionless figure of merit ( ZT) along the in-plane direction of 0.19 at 900 K, higher than for the SSR sample (in-plane PF = 0.51 mW m-1 K-2, in-plane ZT = 0.17). These results demonstrate that a simple and feasible PAA SG method can be used for synthesis of Na x CoO2 ceramics with improved thermoelectric properties.

Pressure-volume relations and bulk modulus under pressure of tetrahedral compounds

NASA Astrophysics Data System (ADS)

Soma, T.; Takahashi, Y.; Kagaya, H.-M.

1985-03-01

The pressure-volume relation and the compression effect on the bulk modulus of tetrahedral compounds such as GaP, InP, ZnS, ZnSe, ZnTe and CdTe are investigated from the electronic theory of solids by using a recently presented binding force, which includes mainly covalent interactions in the pseudopotential formalism and partially ionic interactions. The calculated results of the pressure-volume relations involving the pressure-induced phase transition are useful when comparing with the experimental data under high pressure. The calculated bulk modulus of these compounds increases as the crystal volume decreases. Further, the pressure derivative of bulk modulus is not constant and decreases with the reduction of the crystal volume.

Wet-Chemical Synthesis of Enhanced-Thermopower Bi1 -xSbx Nanowire Composites for Solid-State Active Cooling of Electronics

NASA Astrophysics Data System (ADS)

Vandaele, K.; He, Bin; Van Der Voort, P.; De Buysser, K.; Heremans, J. P.

2018-02-01

This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. In 1993, Hicks and Dresselhaus [Thermoelectric figure of merit of a one-dimensional conductor, Phys. Rev. B 47, 16631 (1993)., 10.1103/PhysRevB.47.16631] suggested that Bi nanowires could result in values of the thermoelectric figure of merit z T >1 . The Dresselhaus group also calculated a ternary phase diagram for Bi1 -xSbx nanowires as a function of x and wire diameter. This manuscript reports a wet-chemical method to synthesize Bi1 -xSbx -silica nanowire composites. Resistivity, Hall electron concentration, electron mobility, Seebeck and Nernst coefficients, and thermal conductivity of composites are measured and compared to bulk polycrystalline Bi1 -xSbx samples prepared either by ingot casting or by the same wet chemistry but without nanostructuring. A clear increase of the thermopower in 20-nm Bi94Sb6 -silica is reported when compared to bulk samples, and the values are among the highest found in the literature from 300 to 380 K, even though the electron concentration is higher than in the bulk. This suggests that consistent with theory, size quantization is responsible for the thermopower increase.

Sewage treatment method and apparatus

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

Engelmann, J.A.

1982-07-13

A method and apparatus for treating sewage and converting the sewage into organic fertilizer which utilizes equipment for converting the solid material of the sewage into patties and a mixing apparatus for mixing the patties with bulking agents. The mixture of patties and bulking agents is stored in a pile and subjected to a supply of air to enhance the self-combustion or oxidation of the organic material in the patties. The bulking agents provide the patty-bulking agent mixture with air passages and pockets and minimize compaction of the patties. The selfcombustion of the patties continues until the organic material ismore » burned out, leaving a residual ash. A shaker separator having an elongated longitudinal perforated member is reciprocated to separate the ash from the bulking agents. The ash is collected and utilized as organic fertilizer. The bulking agents are recycled back to the mixing apparatus.« less

Combined IR-Raman vs vibrational sum-frequency heterospectral correlation spectroscopy

NASA Astrophysics Data System (ADS)

Roy, Sandra; Beutier, Clémentine; Hore, Dennis K.

2018-06-01

Vibrational sum-frequency generation spectroscopy is a valuable probe of surface structure, particularly when the same molecules are present in one of the adjacent bulk solid or solution phases. As a result of the non-centrosymmetric requirement of SFG, the signal generated is a marker of the extent to which the molecules are ordered in an arrangement that breaks the up-down symmetry at the surface. In cases where the accompanying changes in the bulk are of interest in understanding and interpreting the surface structure, simultaneous analysis of the bulk IR absorption or bulk Raman scattering is helpful, and may be used in heterospectral surface-bulk two-dimensional correlation. We demonstrate that, in such cases, generating a new type of bulk spectrum that combines the IR and Raman amplitudes is a better candidate than the individual IR and Raman spectra for the purpose of correlation with the SFG signal.

Energy saving achieved by limited filamentous bulking sludge under low dissolved oxygen.

PubMed

Guo, Jian-Hua; Peng, Yong-Zhen; Peng, Cheng-Yao; Wang, Shu-Ying; Chen, Ying; Huang, Hui-Jun; Sun, Zhi-Rong

2010-02-01

Limited filamentous bulking caused by low dissolved oxygen (DO) was proposed to establish a low energy consumption wastewater treatment system. This method for energy saving was derived from two full-scale field observations, which showed pollutants removal would be enhanced and energy consumption could be reduced by at least 10% using limited filamentous bulking. Furthermore, preliminary investigation including the abundance evaluation and the identification of filamentous bacteria demonstrated that the limited filamentous bulking could be repeated steadily in a lab-scale anoxic-oxic reactor fed with domestic wastewater. The sludge loss did not occur in the secondary clarifier, while COD and total nitrogen removal efficiencies were improved by controlling DO for optimal filamentous bacterial population. Suspended solids in effluent were negligible and turbidity was lower than 2 NTU, which were distinctly lower than those under no bulking. Theoretical and experimental results indicated the aeration consumption could be saved by the application of limited filamentous bulking.

Thermal conductivity switch: Optimal semiconductor/metal melting transition

NASA Astrophysics Data System (ADS)

Kim, Kwangnam; Kaviany, Massoud

2016-10-01

Scrutinizing distinct solid/liquid (s /l ) and solid/solid (s /s ) phase transitions (passive transitions) for large change in bulk (and homogenous) thermal conductivity, we find the s /l semiconductor/metal (S/M) transition produces the largest dimensionless thermal conductivity switch (TCS) figure of merit ZTCS (change in thermal conductivity divided by smaller conductivity). At melting temperature, the solid phonon and liquid molecular thermal conductivities are comparable and generally small, so the TCS requires localized electron solid and delocalized electron liquid states. For cyclic phase reversibility, the congruent phase transition (no change in composition) is as important as the thermal transport. We identify X Sb and X As (X =Al , Cd, Ga, In, Zn) and describe atomic-structural metrics for large ZTCS, then show the superiority of S/M phonon- to electron-dominated transport melting transition. We use existing experimental results and theoretical and ab initio calculations of the related properties for both phases (including the Kubo-Greenwood and Bridgman formulations of liquid conductivities). The 5 p orbital of Sb contributes to the semiconductor behavior in the solid-phase band gap and upon disorder and bond-length changes in the liquid phase this changes to metallic, creating the large contrast in thermal conductivity. The charge density distribution, electronic localization function, and electron density of states are used to mark this S/M transition. For optimal TCS, we examine the elemental selection from the transition, basic, and semimetals and semiconductor groups. For CdSb, addition of residual Ag suppresses the bipolar conductivity and its ZTCS is over 7, and for Zn3Sb2 it is expected to be over 14, based on the structure and transport properties of the better-known β -Zn4Sb3 . This is the highest ZTCS identified. In addition to the metallic melting, the high ZTCS is due to the electron-poor nature of II-V semiconductors, leading to the significantly low phonon conductivity.

Enthalpy-based equation of state for highly porous materials employing modified soft sphere fluid model

NASA Astrophysics Data System (ADS)

Nayak, Bishnupriya; Menon, S. V. G.

2018-01-01

Enthalpy-based equation of state based on a modified soft sphere model for the fluid phase, which includes vaporization and ionization effects, is formulated for highly porous materials. Earlier developments and applications of enthalpy-based approach had not accounted for the fact that shocked states of materials with high porosity (e.g., porosity more than two for Cu) are in the expanded fluid region. We supplement the well known soft sphere model with a generalized Lennard-Jones formula for the zero temperature isotherm, with parameters determined from cohesive energy, specific volume and bulk modulus of the solid at normal condition. Specific heats at constant pressure, ionic and electronic enthalpy parameters and thermal excitation effects are calculated using the modified approach and used in the enthalpy-based equation of state. We also incorporate energy loss from the shock due to expansion of shocked material in calculating porous Hugoniot. Results obtained for Cu, even up to initial porosities ten, show good agreement with experimental data.

Solid state consolidation nanocrystalline copper-tungsten using cold spray

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

Hall, Aaron Christopher; Sarobol, Pylin; Argibay, Nicolas

It is well known that nanostructured metals can exhibit significantly improved properties compared to metals with conventional grain size. Unfortunately, nanocrystalline metals typically are not thermodynamically stable and exhibit rapid grain growth at moderate temperatures. This severely limits their processing and use, making them impractical for most engineering applications. Recent work has shown that a number of thermodynamically stable nanocrystalline metal alloys exist. These alloys have been prepared as powders using severe plastic deformation (e.g. ball milling) processes. Consolidation of these powders without compromise of their nanocrystalline microstructure is a critical step to enabling their use as engineering materials. Wemore » demonstrate solid-state consolidation of ball milled copper-tantalum nanocrystalline metal powder using cold spray. Unfortunately, the nanocrystalline copper-tantalum powder that was consolidated did not contain the thermodynamically stable copper-tantalum nanostructure. Nevertheless, this does this demonstrates a pathway to preparation of bulk thermodynamically stable nanocrystalline copper-tantalum. Furthermore, it demonstrates a pathway to additive manufacturing (3D printing) of nanocrystalline copper-tantalum. Additive manufacturing of thermodynamically stable nanocrystalline metals is attractive because it enables maximum flexibility and efficiency in the use of these unique materials.« less

Interface engineering and solid-state organization for triindole-based p-type organic thin-film transistors.

PubMed

Reig, Marta; Bagdziunas, Gintautas; Ramanavicius, Arunas; Puigdollers, Joaquim; Velasco, Dolores

2018-06-21

Inspired by the excellent device performance of triindole-based semiconductors in electronic and optoelectronic devices, the relationship between the solid-state organization and the charge-transporting properties of an easily accessible series of triindole derivatives is reported herein. The vacuum-evaporated organic thin-film transistors (OTFTs) exhibited a non ideal behaviour with a double slope in the saturation curves. Moreover, the treatment of the gate insulator of the OTFT device with either a self-assembled monolayer (SAM) or a polymer controls the molecular growth and the film morphology of the semiconducting layer, as shown by X-ray diffraction (XRD) analyses, atomic force microscopy (AFM) and theoretical calculations. N-Trihexyltriindole exhibited the best device performance with hole mobilities up to 0.1 cm2 V-1 s-1 at the low VG range and up to 0.01 cm2 V-1 s-1 at high VG, as well as enhanced Ion/Ioff ratios of around 106. The results suggest that the non-ideal behaviour of the here studied OTFT devices could be related to the higher interfacial disorder in comparison to that in the bulk.

Tailored Organic Electrode Material Compatible with Sulfide Electrolyte for Stable All-Solid-State Sodium Batteries.

PubMed

Chi, Xiaowei; Liang, Yanliang; Hao, Fang; Zhang, Ye; Whiteley, Justin; Dong, Hui; Hu, Pu; Lee, Sehee; Yao, Yan

2018-03-01

All-solid-state sodium batteries (ASSSBs) with nonflammable electrolytes and ubiquitous sodium resource are a promising solution to the safety and cost concerns for lithium-ion batteries. However, the intrinsic mismatch between low anodic decomposition potential of superionic sulfide electrolytes and high operating potentials of sodium-ion cathodes leads to a volatile cathode-electrolyte interface and undesirable cell performance. Here we report a high-capacity organic cathode, Na 4 C 6 O 6 , that is chemically and electrochemically compatible with sulfide electrolytes. A bulk-type ASSSB shows high specific capacity (184 mAh g -1 ) and one of the highest specific energies (395 Wh kg -1 ) among intercalation compound-based ASSSBs. The capacity retentions of 76 % after 100 cycles at 0.1 C and 70 % after 400 cycles at 0.2 C represent the record stability for ASSSBs. Additionally, Na 4 C 6 O 6 functions as a capable anode material, enabling a symmetric all-organic ASSSB with Na 4 C 6 O 6 as both cathode and anode materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab initio study of perovskite type oxide materials for solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Lee, Yueh-Lin

2011-12-01

Perovskite type oxides form a family of materials of significant interest for cathodes and electrolytes of solid oxide fuel cells (SOFCs). These perovskites not only are active catalysts for surface oxygen reduction (OR) reactions but also allow incorporating the spilt oxygen monomers into their bulk, an unusual and poorly understood catalytic mechanism that couples surface and bulk properties. The OR mechanisms can be influenced strongly by defects in perovskite oxides, composition, and surface defect structures. This thesis work initiates a first step in developing a general strategy based on first-principles calculations for detailed control of oxygen vacancy content, transport rates of surface and bulk oxygen species, and surface/interfacial reaction kinetics. Ab initio density functional theory methods are used to model properties relevant for the OR reactions on SOFC cathodes. Three main research thrusts, which focus on bulk defect chemistry, surface defect structures and surface energetics, and surface catalytic properties, are carried to investigate different level of material chemistry for improved understanding of key physics/factors that govern SOFC cathode OR activity. In the study of bulk defect chemistry, an ab initio based defect model is developed for modeling defect chemistry of LaMnO 3 under SOFC conditions. The model suggests an important role for defect interactions, which are typically excluded in previous defect models. In the study of surface defect structures and surface energetics, it is shown that defect energies change dramatically (1˜2 eV lower) from bulk values near surfaces. Based on the existing bulk defect model with the calculated ab initio surface defect energetics, we predict the (001) MnO 2 surface oxygen vacancy concentration of (La0.9Sr0.1 )MnO3 is about 5˜6 order magnitude higher than that of the bulk under typical SOFC conditions. Finally, for surface catalytic properties, we show that area specific resistance, oxygen exchange rates, and key OR energetics of the SOFC cathode perovskites, can be described by a single descriptor, either the bulk O p-band or the bulk oxygen vacancy formation energy. These simple descriptors will further enable first-principles optimization/design of new SOFC cathodes.

49 CFR 172.322 - Marine pollutants.

Code of Federal Regulations, 2011 CFR

2011-10-01

... freight container or portable tank loaded on a motor vehicle or rail car. This mark may be displayed in... L (1.3 gallons) or less for liquids; or (ii) A net mass of 5 kg (11 pounds) or less for solids (2...) 5 kg (11 pounds) or less net capacity for solids. (3) Except for transportation by vessel, on a bulk...

49 CFR 172.322 - Marine pollutants.

Code of Federal Regulations, 2013 CFR

2013-10-01

... freight container or portable tank loaded on a motor vehicle or rail car. This mark may be displayed in... L (1.3 gallons) or less for liquids; or (ii) A net mass of 5 kg (11 pounds) or less for solids (2...) 5 kg (11 pounds) or less net capacity for solids. (3) Except for transportation by vessel, on a bulk...

Enhanced Physical Stability of Amorphous Drug Formulations via Dry Polymer Coating.

PubMed

Capece, Maxx; Davé, Rajesh

2015-06-01

Although amorphous solid drug formulations may be advantageous for enhancing the bioavailability of poorly soluble active pharmaceutical ingredients, they exhibit poor physical stability and undergo recrystallization. To address this limitation, this study investigates stability issues associated with amorphous solids through analysis of the crystallization behavior for acetaminophen (APAP), known as a fast crystallizer, using a modified form of the Avrami equation that kinetically models both surface and bulk crystallization. It is found that surface-enhanced crystallization, occurring faster at the free surface than in the bulk, is the major impediment to the stability of amorphous APAP. It is hypothesized that a novel use of a dry-polymer-coating process referred to as mechanical-dry-polymer-coating may be used to inhibit surface crystallization and enhance stability. The proposed process, which is examined, simultaneously mills and coats amorphous solids with polymer, while avoiding solvents or solutions, which may otherwise cause stability or crystallization issues during coating. It is shown that solid dispersions of APAP (64% loading) with a small particle size (28 μm) could be prepared and coated with the polymer, carnauba wax, in a vibratory ball mill. The resulting amorphous solid was found to have excellent stability as a result of inhibition of surface crystallization. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Tensor network state correspondence and holography

NASA Astrophysics Data System (ADS)

Singh, Sukhwinder

2018-01-01

In recent years, tensor network states have emerged as a very useful conceptual and simulation framework to study quantum many-body systems at low energies. In this paper, we describe a particular way in which any given tensor network can be viewed as a representation of two different quantum many-body states. The two quantum many-body states are said to correspond to each other by means of the tensor network. We apply this "tensor network state correspondence"—a correspondence between quantum many-body states mediated by tensor networks as we describe—to the multi-scale entanglement renormalization ansatz (MERA) representation of ground states of one dimensional (1D) quantum many-body systems. Since the MERA is a 2D hyperbolic tensor network (the extra dimension is identified as the length scale of the 1D system), the two quantum many-body states obtained from the MERA, via tensor network state correspondence, are seen to live in the bulk and on the boundary of a discrete hyperbolic geometry. The bulk state so obtained from a MERA exhibits interesting features, some of which caricature known features of the holographic correspondence of String theory. We show how (i) the bulk state admits a description in terms of "holographic screens", (ii) the conformal field theory data associated with a critical ground state can be obtained from the corresponding bulk state, in particular, how pointlike boundary operators are identified with extended bulk operators. (iii) We also present numerical results to illustrate that bulk states, dual to ground states of several critical spin chains, have exponentially decaying correlations, and that the bulk correlation length generally decreases with increase in central charge for these spin chains.

27 CFR 26.36c - Shipments of bulk distilled spirits to the United States without payment of tax.

Code of Federal Regulations, 2012 CFR

2012-04-01

... AND ARTICLES FROM PUERTO RICO AND THE VIRGIN ISLANDS Products Coming Into the United States From Puerto Rico § 26.36c Shipments of bulk distilled spirits to the United States without payment of tax. Bulk distilled spirits may be brought into the United States from Puerto Rico without payment of tax...

Thermoelastic properties of grossular–andradite solid solution at high pressures and temperatures

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

Fan, Dawei; Kuang, Yunqian; Xu, Jingui

2016-09-21

The pressure–volume–temperature (P–V–T) equation of state (EoS) of synthetic grossular (Grs)–andradite (And) solid-solution garnet sample have been measured at high temperature up to 900 K and high pressures up to 22.75 GPa for Grs50And50, by using in situ angle-dispersive X-ray diffraction and diamond anvil cell. Analysis of room-temperature P–V data to a third-order Birch–Murnaghan (BM) EoS yields: V0 = 1706.8 ± 0.2 Å3, K0 = 164 ± 2 GPa and K'0 = 4.7 ± 0.5. Fitting of our P–V–T data by means of the high-temperature third-order BM EoS gives the thermoelastic parameters: V0 = 1706.9 ± 0.2 Å3, K0 =more » 164 ± 2 GPa, K'0 = 4.7 ± 0.2, (∂K/∂T)P = -0.018 ± 0.002 GPa K-1, and α0 = (2.94 ± 0.07) × 10-5 K-1. The results also confirm that grossular content increases the bulk modulus of the Grs-And join following a nearly ideal mixing model. The relation between bulk modulus and Grs mole fraction (XGrs) in this garnet join is derived to be K0 (GPa) = (163.7 ± 0.7) + (0.14 ± 0.02) XGrs (R2 = 0.985). Present results are also compared to previously studies determined the thermoelastic properties of Grs-And garnets.« less

High-pressure behavior of intermediate scapolite: compressibility, structure deformation and phase transition

NASA Astrophysics Data System (ADS)

Lotti, Paolo; Comboni, Davide; Merlini, Marco; Hanfland, Michael

2018-05-01

Scapolites are common volatile-bearing minerals in metamorphic rocks. In this study, the high-pressure behavior of an intermediate member of the scapolite solid solution series (Me47), chemical formula (Na1.86Ca1.86K0.23Fe0.01)(Al4.36Si7.64)O24[Cl0.48(CO3)0.48(SO4)0.01], has been investigated up to 17.79 GPa, by means of in situ single-crystal synchrotron X-ray diffraction. The isothermal elastic behavior of the studied scapolite has been described by a III-order Birch-Murnaghan equation of state, which provided the following refined parameters: V 0 = 1110.6(7) Å3, {K_{{V_0}}} = 70(2) GPa ({β _{{V_0}}} = 0.0143(4) GPa-1) and {K_{{V}}^' = 4.8(7). The refined bulk modulus is intermediate between those previously reported for Me17 and Me68 scapolite samples, confirming that the bulk compressibility among the solid solution increases with the Na content. A discussion on the P-induced structure deformation mechanisms of tetragonal scapolite at the atomic scale is provided, along with the implications of the reported results for the modeling of scapolite stability. In addition, a single-crystal to single-crystal phase transition, which is displacive in character, has been observed toward a triclinic polymorph at 9.87 GPa. The high-pressure triclinic polymorph was found to be stable up to the highest pressure investigated.

Inhomogeneities and superconductivity in poly-phase Fe-Se-Te systems

NASA Astrophysics Data System (ADS)

Hartwig, S.; Schäfer, N.; Schulze, M.; Landsgesell, S.; Abou-Ras, D.; Blum, Ch. G. F.; Wurmehl, S.; Sokolowski, A.; Büchner, B.; Prokeš, K.

2018-02-01

The impact of synthesis conditions, post-preparation heating procedure, aging and influence of pressure on the superconducting properties of FeSe0.4Te0.6 crystals is reported. Two FeSe0.4Te0.6 single crystals were used in the study, prepared from stoichiometric melt but cooled down with very different cooling rates, and investigated using magnetic bulk and electrical-resistivity methods. The fast-cooled crystal contains large inclusions of Fe3Se2.1Te1.8 and exhibits bulk superconductivity in its as-prepared state, while the other is homogeneous and shows only traces of superconductivity. AC susceptibility measurements under hydrostatic pressure show that the superconducting transition temperature of the inhomogeneous crystal increases from 12.3 K at ambient pressure to Tsc = 17.9 K at 9 kbar. On the other hand, neither pressure nor mechanically-induced stress is sufficient to induce superconductivity in the homogeneous crystal. However, an additional heat treatment at 673 K followed by fast cooling down and/or long-term aging at ambient conditions leads to the appearance of bulk superconductivity also in the latter sample. This sample remains homogeneous on a scale down to few μm but shows an additional magnetic phase transition around 130 K suggesting that it must be inhomogeneous. For comparison also Fe3Se2.1Te1.8 polycrystals have been prepared and their magnetic properties have been studied. It appears that this phase is not superconducting by itself. It is concluded that nano-scale inhomogeneities that appear in the FeSexTe1-x system due to a spinodal decomposition in the solid state are necessary for bulk superconductivity, possibly due to minor changes in the crystal structure and microstructure. Macroscopic inclusions quenched by fast cooling from high temperatures lead obviously to strain and hence variations in the lattice constants, an effect that is further supported by application of pressure/stress.

Continuous-wave lasing in colloidal quantum dot solids enabled by facet-selective epitaxy.

PubMed

Fan, Fengjia; Voznyy, Oleksandr; Sabatini, Randy P; Bicanic, Kristopher T; Adachi, Michael M; McBride, James R; Reid, Kemar R; Park, Young-Shin; Li, Xiyan; Jain, Ankit; Quintero-Bermudez, Rafael; Saravanapavanantham, Mayuran; Liu, Min; Korkusinski, Marek; Hawrylak, Pawel; Klimov, Victor I; Rosenthal, Sandra J; Hoogland, Sjoerd; Sargent, Edward H

2017-04-06

Colloidal quantum dots (CQDs) feature a low degeneracy of electronic states at the band edges compared with the corresponding bulk material, as well as a narrow emission linewidth. Unfortunately for potential laser applications, this degeneracy is incompletely lifted in the valence band, spreading the hole population among several states at room temperature. This leads to increased optical gain thresholds, demanding high photoexcitation levels to achieve population inversion (more electrons in excited states than in ground states-the condition for optical gain). This, in turn, increases Auger recombination losses, limiting the gain lifetime to sub-nanoseconds and preventing steady laser action. State degeneracy also broadens the photoluminescence linewidth at the single-particle level. Here we demonstrate a way to decrease the band-edge degeneracy and single-dot photoluminescence linewidth in CQDs by means of uniform biaxial strain. We have developed a synthetic strategy that we term facet-selective epitaxy: we first switch off, and then switch on, shell growth on the (0001) facet of wurtzite CdSe cores, producing asymmetric compressive shells that create built-in biaxial strain, while still maintaining excellent surface passivation (preventing defect formation, which otherwise would cause non-radiative recombination losses). Our synthesis spreads the excitonic fine structure uniformly and sufficiently broadly that it prevents valence-band-edge states from being thermally depopulated. We thereby reduce the optical gain threshold and demonstrate continuous-wave lasing from CQD solids, expanding the library of solution-processed materials that may be capable of continuous-wave lasing. The individual CQDs exhibit an ultra-narrow single-dot linewidth, and we successfully propagate this into the ensemble of CQDs.

Anisotropic high-harmonic generation in bulk crystals

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

You, Yong Sing; Reis, David A.; Ghimire, Shambhu

2016-11-21

The microscopic valence electron density determines the optical, electronic, structural and thermal properties of materials. However, current techniques for measuring this electron charge density are limited: for example, scanning tunnelling microscopy is confined to investigations at the surface, and electron diffraction requires very thin samples to avoid multiple scattering. Therefore, an optical method is desirable for measuring the valence charge density of bulk materials. Since the discovery of high-harmonic generation (HHG) in solids, there has been growing interest in using HHG to probe the electronic structure of solids. Here, using single-crystal MgO, we demonstrate that high-harmonic generation in solids ismore » sensitive to interatomic bonding. We find that harmonic efficiency is enhanced (diminished) for semi-classical electron trajectories that connect (avoid) neighbouring atomic sites in the crystal. Finally, these results indicate the possibility of using materials’ own electrons for retrieving the interatomic potential and thus the valence electron density, and perhaps even wavefunctions, in an all-optical setting.« less

Elastocapillarity: When Surface Tension Deforms Elastic Solids

NASA Astrophysics Data System (ADS)

Bico, José; Reyssat, Étienne; Roman, Benoît

2018-01-01

Although negligible at large scales, capillary forces may become dominant for submillimetric objects. Surface tension is usually associated with the spherical shape of small droplets and bubbles, wetting phenomena, imbibition, or the motion of insects at the surface of water. However, beyond liquid interfaces, capillary forces can also deform solid bodies in their bulk, as observed in recent experiments with very soft gels. Capillary interactions, which are responsible for the cohesion of sandcastles, can also bend slender structures and induce the bundling of arrays of fibers. Thin sheets can spontaneously wrap liquid droplets within the limit of the constraints dictated by differential geometry. This review aims to describe the different scaling parameters and characteristic lengths involved in elastocapillarity. We focus on three main configurations, each characterized by a specific dimension: three-dimensional (3D), deformations induced in bulk solids; 1D, bending and bundling of rod-like structures; and 2D, bending and stretching of thin sheets. Although each configuration deserves a detailed review, we hope our broad description provides a general view of elastocapillarity.

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

Ozden, Sehmus; Tsafack, Thierry; Owuor, Peter S.

Owing to the weak physical interactions such as van der Waals and π-π interactions, which hold nanotubes together in carbon nanotube (CNT) bulk structures, the tubes can easily slide on each other. In creating covalent interconnection between individual carbon nanotube (CNT) structures we saw remarkable improvements in the properties of their three-dimensional (3D) bulk structures. The creation of such nanoengineered 3D solid structures with improved properties and low-density remains one of the fundamental challenges in real-world applications. We also report the scalable synthesis of low-density 3D macroscopic structure made of covalently interconnected nanotubes using free-radical polymerization method after functionalized CNTsmore » with allylamine monomers. The resulted interconnected highly porous solid structure exhibits higher mechanical properties, larger surface area and greater porosity than non-crosslinked nanotube structures. To gain further insights into the deformation mechanisms of nanotubes, fully atomistic reactive molecular dynamics simulations are used. Here we demonstrate one such utility in CO 2 uptake, whose interconnected solid structure performed better than non-interconnected structures.« less

Two-Dimensional Fullerene Assembly from an Exfoliated van der Waals Template.

PubMed

Lee, Kihong; Choi, Bonnie; Plante, Ilan Jen-La; Paley, Maria V; Zhong, Xinjue; Crowther, Andrew C; Owen, Jonathan S; Zhu, Xiaoyang; Roy, Xavier

2018-05-22

Two-dimensional (2D) materials are commonly prepared by exfoliating bulk layered van der Waals crystals. The creation of synthetic 2D materials from bottom-up methods is an important challenge as their structural flexibility will enable chemists to tune the materials properties. A 2D material was assembled using C 60 as a polymerizable monomer. The C 60 building blocks are first assembled into a layered solid using a molecular cluster as structure director. The resulting hierarchical crystal is used as a template to polymerize its C 60 monolayers, which can be exfoliated down to 2D crystalline nanosheets. Derived from the parent template, the 2D structure is composed of a layer of inorganic cluster, sandwiched between two monolayers of polymerized C 60 . The nanosheets can be transferred onto solid substrates and depolymerized by heating. Electronic absorption spectroscopy reveals an optical gap of 0.25 eV, narrower than that of the bulk parent crystalline solid. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of solid propellant combustion in a closed vessel including secondary reaction

NASA Technical Reports Server (NTRS)

Benreuven, M.; Summerfield, M.

1980-01-01

A theory for combustion of solid propellants in a closed vessel is presented allowing for residual exothermic chemical reaction in the bulk of the gas in the vessel. Particular attention is given to propellants exhibiting thick gaseous flame zones such as nitrocellulose, double-base and nitramine propellants. For these, the reaction at high pressures is assumed to involve mainly the oxidation of residual hydrocarbons by NO. It is shown that the direct dynamic coupling between the exothermicity, the molecular weight reduction and the changing pressure can influence the dp/dt-p traces obtained, in a manner not directly related to mass burning rate of the solid. Energy and species conservation equations are derived for the bulk of the vessel in differential form; the system is solved numerically. The results show the effect of extended chemical reaction upon measurable combustion characteristics such as dp/dt-p and burn rate pressure exponent, demonstrating its potential importance in interpretation of closed vessel firing data, depending on the pace of the residual gas phase reactions.

Crystallization features of normal alkanes in confined geometry.

PubMed

Su, Yunlan; Liu, Guoming; Xie, Baoquan; Fu, Dongsheng; Wang, Dujin

2014-01-21

How polymers crystallize can greatly affect their thermal and mechanical properties, which influence the practical applications of these materials. Polymeric materials, such as block copolymers, graft polymers, and polymer blends, have complex molecular structures. Due to the multiple hierarchical structures and different size domains in polymer systems, confined hard environments for polymer crystallization exist widely in these materials. The confined geometry is closely related to both the phase metastability and lifetime of polymer. This affects the phase miscibility, microphase separation, and crystallization behaviors and determines both the performance of polymer materials and how easily these materials can be processed. Furthermore, the size effect of metastable states needs to be clarified in polymers. However, scientists find it difficult to propose a quantitative formula to describe the transition dynamics of metastable states in these complex systems. Normal alkanes [CnH2n+2, n-alkanes], especially linear saturated hydrocarbons, can provide a well-defined model system for studying the complex crystallization behaviors of polymer materials, surfactants, and lipids. Therefore, a deeper investigation of normal alkane phase behavior in confinement will help scientists to understand the crystalline phase transition and ultimate properties of many polymeric materials, especially polyolefins. In this Account, we provide an in-depth look at the research concerning the confined crystallization behavior of n-alkanes and binary mixtures in microcapsules by our laboratory and others. Since 2006, our group has developed a technique for synthesizing nearly monodispersed n-alkane containing microcapsules with controllable size and surface porous morphology. We applied an in situ polymerization method, using melamine-formaldehyde resin as shell material and nonionic surfactants as emulsifiers. The solid shell of microcapsules can provide a stable three-dimensional (3-D) confining environment. We have studied multiple parameters of these microencapsulated n-alkanes, including surface freezing, metastability of the rotator phase, and the phase separation behaviors of n-alkane mixtures using differential scanning calorimetry (DSC), temperature-dependent X-ray diffraction (XRD), and variable-temperature solid-state nuclear magnetic resonance (NMR). Our investigations revealed new direct evidence for the existence of surface freezing in microencapsulated n-alkanes. By examining the differences among chain packing and nucleation kinetics between bulk alkane solid solutions and their microencapsulated counterparts, we also discovered a mechanism responsible for the formation of a new metastable bulk phase. In addition, we found that confinement suppresses lamellar ordering and longitudinal diffusion, which play an important role in stabilizing the binary n-alkane solid solution in microcapsules. Our work also provided new insights into the phase separation of other mixed system, such as waxes, lipids, and polymer blends in confined geometry. These works provide a profound understanding of the relationship between molecular structure and material properties in the context of crystallization and therefore advance our ability to improve applications incorporating polymeric and molecular materials.

Thermodynamics of strongly coupled repulsive Yukawa particles in ambient neutralizing plasma: Thermodynamic instability and the possibility of observation in fine particle plasmas

NASA Astrophysics Data System (ADS)

Totsuji, Hiroo

2008-07-01

The thermodynamics is analyzed for a system composed of particles with hard cores, interacting via the repulsive Yukawa potential (Yukawa particulates), and neutralizing ambient (background) plasma. An approximate equation of state is given with proper account of the contribution of ambient plasma and it is shown that there exists a possibility for the total isothermal compressibility of Yukawa particulates and ambient plasma to diverge when the coupling between Yukawa particulates is sufficiently strong. In this case, the system undergoes a transition into separated phases with different densities and we have a critical point for this phase separation. Examples of approximate phase diagrams related to this transition are given. It is emphasized that the critical point can be in the solid phase and we have the possibility to observe a solid-solid phase separation. The applicability of these results to fine particle plasmas is investigated. It is shown that, though the values of the characteristic parameters are semiquantitative due to the effects not described by this model, these phenomena are expected to be observed in fine particle plasmas, when approximately isotropic bulk systems are realized with a very strong coupling between fine particles.

Development and Application of New Solid-State Models for Low-Energy Vibrations, Lattice Defects, Entropies of Mixing, and Magnetic Properties

NASA Astrophysics Data System (ADS)

Schliesser, Jacob M.

Low-temperature heat capacity data contain information on the physical properties of materials, and new models continue to be developed to aid in the analysis and interpretation of heat capacity data into physically meaningful properties. This work presents the development of two such models and their application to real material systems. Equations describing low-energy vibrational modes with a gap in the density of states (DOS) have been derived and tested on several material systems with known gaps in the DOS, and the origins of such gaps in the DOS are presented. Lattice vacancies have been shown to produce a two-level system that can be modeled with a sum of low-energy Schottky anomalies that produce an overall linear dependence on temperature in the low-temperature heat capacity data. These two models for gaps in the vibrational DOS and the relationship between a linear heat capacity and lattice vacancies and many well-known models have been applied to several systems of materials to test their validity and applicability as well as provide greater information on the systems themselves. A series of bulk and nanoscale Mn-Fe and Co-Fe spinel solid solutions were analyzed using the entropies derived from heat capacity data, and excess entropies of mixing were determined. These entropies show that changes in valence, cation distribution, bonding, and the microstructure between the mixing ions is non-ideal, especially in the nanoparticles. The heat capacity data of ten Al doped TiO2 anatase nanoparticle samples have also been analyzed to show that the Al3+ dopant ions form small regions of short-range order, similar to a glass, within the TiO2 particles, while the overall structure of TiO2 remains unchanged. This has been supported by X-ray diffraction (XRD) and electron energy-loss spectroscopy and provides new insights to the synthesis and characterization of doped materials. The final investigation examines nanocrystalline CuO using heat capacities, magnetization, XRD, and electron microscopy and compares the findings to the known properties of bulk CuO. All of these measurements show transitions between antiferromagnetic and paramagnetic states in the temperature range of about 150--350 K that are greater in number and higher in temperature than the transitions in bulk CuO. These changes are shown to cause an increase in the temperature range of multiferroicity in CuO nanoparticles. Keywords: thermodynamics, heat capacity, lattice vacancies, materials, nanoparticles, mixing, characterization.

Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface

NASA Astrophysics Data System (ADS)

Han, Chu; Bongiorno, Angelo

2014-03-01

Yttrium-doped barium zirconate (BZY) is a proton conducting electrolyte forming a class of novel materials for new generation of solid oxide fuel cells, for hydrogen separation and purification, and for electrolysis of water. Here we use density functional theory calculations to compute the energy of protons and oxygen vacancies at the surface and in the bulk of lightly Y-doped BZY materials. We found that protons are energetically more stable at the surface termination than in the bulk of BZY by about 1 eV. In contrast, doubly-positively charged oxygen vacancies are found to form iso-energetic defects at both the terminal surface layer and in the bulk of BZY, while in the sub-surface region the defect energy raises by about 1 eV with respect to the value in the bulk. The energetic behavior of protons and oxygen vacancies in the near surface region of BZY is attributed to the competition of strain and electrostatic effects. Lattice model representations of BZY surfaces are then used in combination with Monte Carlo simulations to solve the Poisson-Boltzmann equation and investigate the implication of the results above on the structure of the space charge region at the surface of BZY materials.

Density and Phase State of a Confined Nonpolar Fluid

NASA Astrophysics Data System (ADS)

Kienle, Daniel F.; Kuhl, Tonya L.

2016-07-01

Measurements of the mean refractive index of a spherelike nonpolar fluid, octamethytetracylclosiloxane (OMCTS), confined between mica sheets, demonstrate direct and conclusive experimental evidence of the absence of a first-order liquid-to-solid phase transition in the fluid when confined, which has been suggested to occur from previous experimental and simulation results. The results also show that the density remains constant throughout confinement, and that the fluid is incompressible. This, along with the observation of very large increases (many orders of magnitude) in viscosity during confinement from the literature, demonstrate that the molecular motion is limited by the confining wall and not the molecular packing. In addition, the recently developed refractive index profile correction method, which enables the structural perturbation inherent at a solid-liquid interface and that of a liquid in confinement to be determined independently, was used to show that there was no measurable excess or depleted mass of OMCTS near the mica surface in bulk films or confined films of only two molecular layers.

Atomistic study of the solid state inside graphene nanobubbles.

PubMed

Iakovlev, Evgeny; Zhilyaev, Petr; Akhatov, Iskander

2017-12-20

A two-dimensional (2D) material placed on an atomically flat substrate can lead to the formation of surface nanobubbles trapping different types of substances. In this paper graphene nanobubbles of the radius of 7-34 nm with argon atoms inside are studied using molecular dynamics (MD). All modeled graphene nanobubbles except for the smallest ones exhibit an universal shape, i.e., a constant ratio of a bubble height to its footprint radius, which is in an agreement with experimental studies and their interpretation using the elastic theory of membranes. MD simulations reveal that argon does exist in a solid close-packed phase, although the internal pressure in the nanobubble is not sufficiently high for the ordinary crystallization that would occur in a bulk system. The smallest graphene bubbles with a radius of 7 nm exhibit an unusual "pancake" shape. Previously, nanobubbles with a similar pancake shape were experimentally observed in completely different systems at the interface between water and a hydrophobic surface.

[Methodological approaches to the development of environmentally benign technology for the use of solid waste in iron metallurgy].

PubMed

Pugin, K G; Vaĭsman, Ia I

2013-01-01

On the basis of the life cycle of materials, containing wastes of iron and steel industry, new methodological approaches to the assessment of technologies of the secondary use of wastes are developed A complex criteria for selection of the technology for the use of resource potential of solid waste of iron and steel industry are developed with taking into account environmental, technological and economic indices. The technology of the use of wastes of ferrovanadium industry as bulk solid materials at the solid waste landfill is shown.

Solid-solution CrCoCuFeNi high-entropy alloy thin films synthesized by sputter deposition

DOE PAGES

An, Zhinan; Jia, Haoling; Wu, Yueying; ...

2015-05-04

The concept of high configurational entropy requires that the high-entropy alloys (HEAs) yield single-phase solid solutions. However, phase separations are quite common in bulk HEAs. A five-element alloy, CrCoCuFeNi, was deposited via radio frequency magnetron sputtering and confirmed to be a single-phase solid solution through the high-energy synchrotron X-ray diffraction, energy-dispersive spectroscopy, wavelength-dispersive spectroscopy, and transmission electron microscopy. The formation of the solid-solution phase is presumed to be due to the high cooling rate of the sputter-deposition process.

Spent coffee ground as a new bulking agent for accelerated biodrying of dewatered sludge.

PubMed

Hao, Zongdi; Yang, Benqin; Jahng, Deokjin

2018-07-01

The feasibility of using spent coffee ground (SCG) as a new bulking agent for biodrying of dewatered sludge (DS) was investigated in comparison with two other frequently-used bulking agents, air-dried sludge (AS) and sawdust (SD). Results showed that the moisture contents (MC) of 16-day DS biodrying with AS (Trial A), SCG (Trial B) and SD (Trial C) decreased from 70.14 wt%, 68.25 wt% and 71.63 wt% to 59.12 wt%, 41.35 wt% and 57.69 wt%, respectively. In case of Trial B, the MC rapidly decreased to 46.16 wt% with the highest water removal (70.87%) within 8 days because of the longest high-temperature period (5.8 days). Further studies indicated that the abundant biodegradable volatile solids (BVS) and high dissolved organic matter (DOM) contents in SCG were the main driving forces for water removal. According to pyrosequencing data, Firmicutes, most of which were recognized as thermophiles, was rapidly enriched on Day 8 and became the dominant phylum in Trial B. Four thermophilic genera, Bacillus, Ureibacillus, Geobacillus and Thermobifida, which can produce thermostable hydrolytic extracellular enzymes, were the most abundant in Trial B, indicating that these thermophilic bacteria evolved during the long high-temperature period enhanced the biodegradation of BVS in SCG. The 8-day biodried product of Trial B was demonstrated to be an excellent solid fuel with low heating value (LHV) of 9284 kJ kg -1 , which was 2.1 and 1.8 times those of biodried products with AS and SD, respectively. Thus SCG was found to be an excellent bulking agent accelerating DS biodrying and producing a solid fuel with a high calorific value. Copyright © 2018 Elsevier Ltd. All rights reserved.

Bulk metal concentrations versus total suspended solids in rivers: Time-invariant & catchment-specific relationships.

PubMed

Nasrabadi, Touraj; Ruegner, Hermann; Schwientek, Marc; Bennett, Jeremy; Fazel Valipour, Shahin; Grathwohl, Peter

2018-01-01

Suspended particles in rivers can act as carriers of potentially bioavailable metal species and are thus an emerging area of interest in river system monitoring. The delineation of bulk metals concentrations in river water into dissolved and particulate components is also important for risk assessment. Linear relationships between bulk metal concentrations in water (CW,tot) and total suspended solids (TSS) in water can be used to easily evaluate dissolved (CW, intercept) and particle-bound metal fluxes (CSUS, slope) in streams (CW,tot = CW + CSUS TSS). In this study, we apply this principle to catchments in Iran (Haraz) and Germany (Ammer, Goldersbach, and Steinlach) that show differences in geology, geochemistry, land use and hydrological characteristics. For each catchment, particle-bound and dissolved concentrations for a suite of metals in water were calculated based on linear regressions of total suspended solids and total metal concentrations. Results were replicable across sampling campaigns in different years and seasons (between 2013 and 2016) and could be reproduced in a laboratory sedimentation experiment. CSUS values generally showed little variability in different catchments and agree well with soil background values for some metals (e.g. lead and nickel) while other metals (e.g. copper) indicate anthropogenic influences. CW was elevated in the Haraz (Iran) catchment, indicating higher bioavailability and potential human and ecological health concerns (where higher values of CSUS/CW are considered as a risk indicator).

Bulk metal concentrations versus total suspended solids in rivers: Time-invariant & catchment-specific relationships

PubMed Central

Ruegner, Hermann; Schwientek, Marc; Bennett, Jeremy; Fazel Valipour, Shahin; Grathwohl, Peter

2018-01-01

Suspended particles in rivers can act as carriers of potentially bioavailable metal species and are thus an emerging area of interest in river system monitoring. The delineation of bulk metals concentrations in river water into dissolved and particulate components is also important for risk assessment. Linear relationships between bulk metal concentrations in water (CW,tot) and total suspended solids (TSS) in water can be used to easily evaluate dissolved (CW, intercept) and particle-bound metal fluxes (CSUS, slope) in streams (CW,tot = CW + CSUS TSS). In this study, we apply this principle to catchments in Iran (Haraz) and Germany (Ammer, Goldersbach, and Steinlach) that show differences in geology, geochemistry, land use and hydrological characteristics. For each catchment, particle-bound and dissolved concentrations for a suite of metals in water were calculated based on linear regressions of total suspended solids and total metal concentrations. Results were replicable across sampling campaigns in different years and seasons (between 2013 and 2016) and could be reproduced in a laboratory sedimentation experiment. CSUS values generally showed little variability in different catchments and agree well with soil background values for some metals (e.g. lead and nickel) while other metals (e.g. copper) indicate anthropogenic influences. CW was elevated in the Haraz (Iran) catchment, indicating higher bioavailability and potential human and ecological health concerns (where higher values of CSUS/CW are considered as a risk indicator). PMID:29342204

Disorder Effects in Charge Transport and Spin Response of Topological Insulators

NASA Astrophysics Data System (ADS)

Zhao, Lukas Zhonghua

Topological insulators are a class of solids in which the non-trivial inverted bulk band structure gives rise to metallic surface states that are robust against impurity backscattering. First principle calculations predicted Bi2Te3, Sb2Te3 and Bi2Se3 to be three-dimensional (3D) topological insulators with a single Dirac cone on the surface. The topological surface states were subsequently observed by angle-resolved photoemission (ARPES) and scanning tunneling microscopy (STM). The investigations of charge transport through topological surfaces of 3D topological insulators, however, have faced a major challenge due to large charge carrier densities in the bulk donated by randomly distributed defects such as vacancies and antisites. This bulk disorder intermixes surface and bulk conduction channels, thereby complicating access to the low-energy (Dirac point) charge transport or magnetic response and resulting in the relatively low measured carrier mobilities. Moreover, charge inhomogeneity arising from bulk disorder can result in pronounced nanoscale spatial fluctuations of energy on the surface, leading to the formation of surface `puddles' of different carrier types. Great efforts have been made to combat the undesirable effects of disorder in 3D topological insulators and to reduce bulk carriers through chemical doping, nanostructure fabrication, and electric gating. In this work we have developed a new way to reduce bulk carrier densities using high-energy electron irradiation, thereby allowing us access to the topological surface quantum channels. We also found that disorder in 3D topological insulators can be beneficial. It can play an important part in enabling detection of unusual magnetic response from Dirac fermions and in uncovering new excitations, namely surface superconductivity in Dirac `puddles'. In Chapter 3 we show how by using differential magnetometry we could probe spin rotation in the 3D topological material family (Bi2Se 3, Bi2Te3 and Sb2Te3), and describe our detection of paramagnetic singularity in the magnetic susceptibility at low magnetic fields that persists up to room temperature, and which we have demonstrated to arise from the surfaces of the samples. The singularity is universal to the entire family, largely independent of the bulk carrier density, and consistent with the existence of electronic states near the spin-degenerate Dirac point of the 2D helical metal. The exceptional thermal stability of the signal points to an intrinsic surface cooling process, probably of thermoelectric organ, and establishes a sustainable platform for the singular field-tunable Dirac spin response. In Chapter 4 we describe our discovery of surface superconductivity in a hole-conducting topological insulator Sb2Te3 with transition to zero resistance induced through a minor tuning of growth chemistry that depletes bulk conduction channels. The depletion shifts Fermi energy towards the Dirac point as witnessed by over two orders of magnitude reduced bulk hole density and by the largest carrier mobility (~ 25,000 cm 2 V-1 s-1) found in any topological material. Direct evidence from transport, the unprecedentedly large diamagnetic screening, and the presence of up to ~ 25 meV gaps in differential conductance detected by scanning tunneling spectroscopy (STM) reveal the superconducting condensate to emerge first in surface puddles at unexpectedly high temperature, near 50 K. Percolative Josephson paths mediated by diffusing quasiparticles establish global phase coherence around 9 K. Rich structure of this state lends itself to manipulation and tuning via growth conditions and the topological material's parameters such as Fermi velocity and mean free path. In Chapter 5 we describe a new approach we have developed to reaching stable charge neutrality in 3D topological materials. The technique uses swift (~ 2.5 MeV energy) electron beams to compensate charged bulk defects and bring the Fermi level back into the bulk gap. By controlling the beam fluence we could tune bulk conductivity from p- (hole-like) to n-type (electron-like), crossing the Dirac point and back, while preserving the robust topological signatures of surface channels. We establish that at charge neutrality conductance has a two-dimensional (2D) character with a minimum value on the order of ten conductance quanta G=e 2 /h. From quantum interference contribution to 2D conductance we demonstrate in two systems, Bi2Te3 and Bi2Se 3, that at charge neutrality only two quantum channels corresponding to two topological surfaces are present. The charge neutrality point achieved using electron irradiation with long penetration range shows a route to intrinsic quantum transport of the topological states unconstrained by the bulk size.

Non-Destructive High-Resolution Organic Matter Record on Lake Sediment using Steady-State Solid Phase Fluorescence: Organic Matter Quality and Quantity Assessment.

NASA Astrophysics Data System (ADS)

Quiers, M.; Perrette, Y.; Etienne, D.; Develle, A. L.; Jacq, K.

2017-12-01

The use of organic proxies increases in paleoenvironmental reconstructions from natural archives. Major advances have been achieved by the development of new highly informative molecular proxies usually linked to specific compounds. While studies focused on targeted compounds, offering a high information degree, advances on bulk organic matter are limited. However, this bulk is the main contributor to carbon cycle and has been shown to be a driver of many mineral or organic compounds transfer and record. Development of target proxies need complementary information on bulk organic matter to understand biases link to controlling factors or analytical methods, and provide a robust interpretation. Fluorescence methods have often been employed to characterize and quantify organic matter. However, these technics are mainly developed for liquid samples, inducing material and resolution loss when working on natural archives (either stalagmite or sediments). High-resolution solid phase fluorescence (SPF) was developed on speleothems. This method allows now to analyse organic matter quality and quantity if procedure to constrain the optical density are adopted. In fact, a calibration method using liquid phase fluorescence (LPF) was developed for speleothem, allowing to quantify organic carbon at high-resolution. We report here an application of such a procedure SPF/LPF measurements on lake sediments. In order to avoid sediment matrix effects on the fluorescence signal, a calibration using LPF measurements was realised. First results using this method provided organic matter quality record of different organic matter compounds (humic-like, protein-like and chlorophylle-like compounds) at high resolution for the sediment core. High resolution organic matter fluxes are obtained in a second time, applying pragmatic chemometrics model (non linear models, partial least square models) on high resolution fluorescence data. SPF method can be considered as a promising tool for high resolution record on organic matter quality and quantity. Potential application of this method will be evocated (lake ecosystem dynamic, changes in trophic levels)

Super heavy element Copernicium: Cohesive and electronic properties revisited

NASA Astrophysics Data System (ADS)

Gyanchandani, Jyoti; Mishra, Vinayak; Dey, G. K.; Sikka, S. K.

2018-01-01

First principles scalar relativistic (SR) calculations with and without including the spin orbit (SO) interactions have been performed for solid Copernicium (Cn) to determine its ground state equilibrium structure, volume, bulk modulus, pressure derivative of the bulk modulus, density of states and band structure. Both SR and SR+SO calculations have been performed with 6p levels treated as part of core electrons and also as part of valence electrons. These calculations have been performed for the rhombohedral, BCT, FCC, HCP, BCC and SC structures. Results have been compared with the results for Hg which is lighter homologue of Cn in the periodic table. We find hcp to be the stable crystal structure at SR level of theory and also at SR+SO level of theory when the 6p electrons are treated as part of core electrons. With 6p as part of valence electrons, SR+SO level of computations, however, yield bcc structure to be the most stable structure. Equilibrium volume (V0) of the most stable crystal structure at SR level of theory viz. hcp structure is 188.66 a.u.3whereas its value for the bcc structure, the equilibrium ground state structure at SR+SO level of theory is 165.71 a.u.3 i.e a large change due to relativistic effects is seen. The density of states at Fermi level is much smaller in Cn than in Hg, making it a poorer metal than mercury. In addition the cohesive energy of Cn is computed to be almost two times that of Hg for SR+SO case.

A simple differential steady-state method to measure the thermal conductivity of solid bulk materials with high accuracy.

PubMed

Kraemer, D; Chen, G

2014-02-01

Accurate measurements of thermal conductivity are of great importance for materials research and development. Steady-state methods determine thermal conductivity directly from the proportionality between heat flow and an applied temperature difference (Fourier Law). Although theoretically simple, in practice, achieving high accuracies with steady-state methods is challenging and requires rather complex experimental setups due to temperature sensor uncertainties and parasitic heat loss. We developed a simple differential steady-state method in which the sample is mounted between an electric heater and a temperature-controlled heat sink. Our method calibrates for parasitic heat losses from the electric heater during the measurement by maintaining a constant heater temperature close to the environmental temperature while varying the heat sink temperature. This enables a large signal-to-noise ratio which permits accurate measurements of samples with small thermal conductance values without an additional heater calibration measurement or sophisticated heater guards to eliminate parasitic heater losses. Additionally, the differential nature of the method largely eliminates the uncertainties of the temperature sensors, permitting measurements with small temperature differences, which is advantageous for samples with high thermal conductance values and/or with strongly temperature-dependent thermal conductivities. In order to accelerate measurements of more than one sample, the proposed method allows for measuring several samples consecutively at each temperature measurement point without adding significant error. We demonstrate the method by performing thermal conductivity measurements on commercial bulk thermoelectric Bi2Te3 samples in the temperature range of 30-150 °C with an error below 3%.

Bulk-Type All-Solid-State Lithium-Ion Batteries: Remarkable Performances of a Carbon Nanofiber-Supported MgH2 Composite Electrode.

PubMed

Zeng, Liang; Ichikawa, Takayuki; Kawahito, Koji; Miyaoka, Hiroki; Kojima, Yoshitsugu

2017-01-25

Magnesium hydride, MgH 2 , a recently developed compound for lithium-ion batteries, is considered to be a promising conversion-type negative electrode material due to its high theoretical lithium storage capacity of over 2000 mA h g -1 , suitable working potential, and relatively small volume expansion. Nevertheless, it suffers from unsatisfactory cyclability, poor reversibility, and slow kinetics in conventional nonaqueous electrolyte systems, which greatly limit the practical application of MgH 2 . In this work, a vapor-grown carbon nanofiber was used to enhance the electrical conductivity of MgH 2 using LiBH 4 as the solid-state electrolyte. It shows that a reversible capacity of over 1200 mA h g -1 with an average voltage of 0.5 V (vs Li/Li + ) can be obtained after 50 cycles at a current density of 1000 mA g -1 . In addition, the capacity of MgH 2 retains over 1100 mA h g -1 at a high current density of 8000 mA g -1 , which indicates the possibility of using MgH 2 as a negative electrode material for high power and high capacity lithium-ion batteries in future practical applications. Moreover, the widely studied sulfide-based solid electrolyte was also used to assemble battery cells with MgH 2 electrode in the same system, and the electrochemical performance was as good as that using LiBH 4 electrolyte.

Semiconductor Crystal Growth in Static and Rotating Magnetic fields

NASA Technical Reports Server (NTRS)

Volz, Martin

2004-01-01

Magnetic fields have been applied during the growth of bulk semiconductor crystals to control the convective flow behavior of the melt. A static magnetic field established Lorentz forces which tend to reduce the convective intensity in the melt. At sufficiently high magnetic field strengths, a boundary layer is established ahead of the solid-liquid interface where mass transport is dominated by diffusion. This can have a significant effect on segregation behavior and can eliminate striations in grown crystals resulting from convective instabilities. Experiments on dilute (Ge:Ga) and solid solution (Ge-Si) semiconductor systems show a transition from a completely mixed convective state to a diffusion-controlled state between 0 and 5 Tesla. In HgCdTe, radial segregation approached the diffusion limited regime and the curvature of the solid-liquid interface was reduced by a factor of 3 during growth in magnetic fields in excess of 0.5 Tesla. Convection can also be controlled during growth at reduced gravitational levels. However, the direction of the residual steady-state acceleration vector can compromise this effect if it cannot be controlled. A magnetic field in reduced gravity can suppress disturbances caused by residual transverse accelerations and by random non-steady accelerations. Indeed, a joint program between NASA and the NHMFL resulted in the construction of a prototype spaceflight magnet for crystal growth applications. An alternative to the suppression of convection by static magnetic fields and reduced gravity is the imposition of controlled steady flow generated by rotating magnetic fields (RMF)'s. The potential benefits of an RMF include homogenization of the melt temperature and concentration distribution, and control of the solid-liquid interface shape. Adjusting the strength and frequency of the applied magnetic field allows tailoring of the resultant flow field. A limitation of RMF's is that they introduce deleterious instabilities above a critical magnetic field value. Growth conditions in which static magnetic fields rotational magnetic fields, and reduced gravitational levels can have a beneficial role will be described.

Quantifying the risks of solid aerosol geoengineering: the role of fundamental material properties

NASA Astrophysics Data System (ADS)

Dykema, J. A.; Keutsch, F. N.; Keith, D.

2017-12-01

Solid aerosols have been considered as an alternative to sulfate aerosols for solar geoengineering due to their optical and chemical properties, which lead to different and possibly more attractive risk profiles. Solid aerosols can achieve higher solar scattering efficiency due to their higher refractive index, and in some cases may also be less effective absorbers of thermal infrared radiation. The optical properties of solid aerosols are however sensitive functions of the detailed physical properties of solid materials in question. The relevant details include the exact crystalline structure of the aerosols, the physical size of the particles, and interactions with background stratospheric molecular and particulate constituents. In this work, we examine the impact of these detailed physical properties on the radiative properties of calcite (CaCO3) solid aerosols. We examine how crystal morphology, size, chemical reactions, and interaction with background stratospheric aerosol may alter the scattering and absorption properties of calcite aerosols for solar and thermal infrared radiation. For example, in small particles, crystal lattice vibrations associated with the particle surface may lead to substantially different infrared absorption properties than bulk materials. We examine the wavelength dependence of absorption by the particles, which may lead to altered patterns of stratospheric radiative heating and equilibrium temperatures. Such temperature changes can lead to dynamical changes, with consequences for both stratospheric composition and tropospheric climate. We identify important uncertainties in the current state of understanding, investigate risks associated with these uncertainties, and survey potential approaches to quantitatively improving our knowledge of the relevant material properties.

Formation of solid Kr nanoclusters in MgO

NASA Astrophysics Data System (ADS)

van Huis, M. A.; van Veen, A.; Schut, H.; Kooi, B. J.; de Hosson, J. Th.

2003-06-01

The phenomenon of positron confinement enables us to investigate the electronic structure of nanoclusters embedded in host matrices. Solid Kr nanoclusters are a very interesting subject of investigation because of the very low predicted value of the positron affinity of bulk Kr. In this work, positron trapping in solid Kr nanoclusters embedded in MgO is investigated. The Kr nanoclusters were created by means of 280 keV Kr ion implantation in single crystals of MgO(100) and subsequent thermal annealing at a temperature of 1100 K. The nanoclusters were observed by cross-sectional transmission electron microscopy in high-resolution mode. The fcc Kr nanoclusters are rectangularly shaped with sizes of 2 to 5 nm and are in a cube-on-cube orientation relationship with the MgO host matrix. From the Moiré fringes in high-resolution recordings, the lattice parameter of the solid Kr was deduced and found to vary from 5.3 to 5.8 Å. The corresponding pressures are 0.6 2.5 GPa as found using the Ronchi equation of state. The relationship between lattice parameter and cluster size was investigated and it was found that the lattice parameter increases linearly with increasing nanocluster size. The defect evolution during annealing was monitored by means optical absorption spectroscopy and positron beam analysis. No evidence of positron trapping was found despite the very low positron affinity of solid Kr. Alternative definitions of the positron affinity are proposed for application to insulator materials.

Cell model and elastic moduli of disordered solids - Low temperature limit

NASA Technical Reports Server (NTRS)

Peng, S. T. J.; Landel, R. F.; Moacanin, J.; Simha, Robert; Papazoglou, Elisabeth

1987-01-01

The cell theory has been previously employed to compute the equation of state of a disordered condensed system. It is now generalized to include anisotropic stresses. The condition of affine deformation is adopted, transforming an orginally spherical into an ellipsoidal cell. With a Lennard-Jones n-m potential between nonbonded centers, the formal expression for the deformational free energy is derived. It is to be evaluated in the limit of the linear elastic range. Since the bulk modulus in this limit is already known, it is convenient to consider a uniaxial deformation. To begin with, restrictions are made to the low-temperature limit in the absence of entropy contributions. Young's modulus and Poisson's ratio then follow.

Rietveld refinement and FTIR analysis of bulk ceramic Co3-xMnxO4 compositions

NASA Astrophysics Data System (ADS)

Meena, P. L.; Kumar, Ravi; Sreenivas, K.

2013-02-01

Co3-xMnxO4 (x = 0.0, 0.6, 1.2) prepared by solid state reaction method and characterized by powder X-ray diffraction (XRD) and Fourier transform infrared (FTIR). Lattice parameters (a), oxygen parameter (u), and ionic radii of cations have been determined through Rietveld analysis. Both a and u parameters are related to expansion of octahedral site as Mn content in Co3O4. Analysis of XRD data show that Mn (x ≤ 1.2) is accommodated at the octahedral site, while retaining the cubic spinel structure. FTIR results also confirm the same and signify strong interactions due to overlapping of Co and Mn octahedra.

Review of Dynamic Modeling and Simulation of Large Scale Belt Conveyor System

NASA Astrophysics Data System (ADS)

He, Qing; Li, Hong

Belt conveyor is one of the most important devices to transport bulk-solid material for long distance. Dynamic analysis is the key to decide whether the design is rational in technique, safe and reliable in running, feasible in economy. It is very important to study dynamic properties, improve efficiency and productivity, guarantee conveyor safe, reliable and stable running. The dynamic researches and applications of large scale belt conveyor are discussed. The main research topics, the state-of-the-art of dynamic researches on belt conveyor are analyzed. The main future works focus on dynamic analysis, modeling and simulation of main components and whole system, nonlinear modeling, simulation and vibration analysis of large scale conveyor system.

Thermoelectric Properties of Hot-Pressed and PECS-Sintered Magnesium-Doped Copper Aluminum Oxide

NASA Astrophysics Data System (ADS)

Liu, Chang; Morelli, Donald T.

2011-05-01

Copper aluminum oxide (CuAlO2) is considered as a potential candidate for thermoelectric applications. Partially magnesium-doped CuAlO2 bulk pellets were fabricated using solid-state reactions, hot-pressing, and pulsed electric current sintering (PECS) techniques. X-ray diffraction and scanning electron microscopy were adopted for structural analysis. High-temperature transport property measurements were performed on hot-pressed samples. Electrical conductivity increased with Mg doping before secondary phases became significant, while the Seebeck coefficient displayed the opposite trend. Thermal conductivity was consistently reduced as the Mg concentration increased. Effects of Mg doping, preparation conditions, and future modification on this material's properties are discussed.

Giant Spherical Cluster with I-C140 Fullerene Topology.

PubMed

Heinl, Sebastian; Peresypkina, Eugenia; Sutter, Jörg; Scheer, Manfred

2015-11-02

We report on an effective cluster expansion of CuBr-linked aggregates by the increase of the steric bulk of the Cp(R) ligand in the pentatopic molecules [Cp(R)Fe(η(5)-P5)]. Using [Cp(BIG)Fe(η(5)-P5)] (Cp(BIG)=C5(4-nBuC6H4)5), the novel multishell aggregate [{Cp(BIG)Fe(η(5:2:1:1:1:1:1)-P5)}12(CuBr)92] is obtained. It shows topological analogy to the theoretically predicted I-C140 fullerene molecule. The spherical cluster was comprehensively characterized by various methods in solution and in the solid state. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High Pressure X-Ray Diffraction Studies of Bi2-xSbxTe3 (x = 0,1,2)

NASA Astrophysics Data System (ADS)

Jacobsen, M. K.; Kumar, R. S.; Cornelius, A. L.; Sinogeiken, S. V.; Nico, M. F.

2007-12-01

Recently, pressure tuning of the thermoelectric figure of merit has been reported for several materials Bi2Te3 based thermoelectric materials [2],[10],[12]. In order to investigate the bulk properties of Bi2Te3, Sb2Te3, and their solid solution in detail, we have performed structural studies up to 20 GPa. Our diffraction results show that all three compounds transform from the ambient pressure structure to a high pressure phase between 7 and 10 GPa. In addition, these diffraction results have been converted to Vinet and Holzapfel equations of state to test the claim of electronic topological transitions in these structures [3].

Thermokinetic Simulation of Precipitation in NiTi Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Cirstea, C. D.; Karadeniz-Povoden, E.; Kozeschnik, E.; Lungu, M.; Lang, P.; Balagurov, A.; Cirstea, V.

2017-06-01

Considering classical nucleation theory and evolution equations for the growth and composition change of precipitates, we simulate the evolution of the precipitates structure in the classical stages of nucleation, growth and coarsening using the solid-state transformation Matcalc software. The formation of Ni3Ti, Ni4Ti3 or Ni3Ti2 precipitate is the key to hardening phenomenon of the alloys, which depends on the nickel solubility in the bulk alloys. The microstructural evolution of metastable Ni4Ti3 and Ni3Ti2 precipitates in Ni-rich TiNi alloys is simulated by computational thermokinetics, based on thermodynamic and diffusion databases. The simulated precipitate phase fractions are compared with experimental data.

Solid-on-solid contact in a sphere-wall collision in a viscous fluid

NASA Astrophysics Data System (ADS)

Birwa, Sumit Kumar; Rajalakshmi, G.; Govindarajan, Rama; Menon, Narayanan

2018-04-01

We study experimentally the collision between a sphere falling through a viscous fluid and a solid plate below. It is known that there is a well-defined threshold Stokes number above which the sphere rebounds from such a collision. Our experiment tests for direct contact between the colliding bodies and, contrary to prior theoretical predictions, shows that solid-on-solid contact occurs even for Stokes numbers just above the threshold for rebounding. The dissipation is fluid dominated, though details of the contact mechanics depend on the surface and bulk properties of the solids. Our experiments and a model calculation indicate that mechanical contact between the two colliding objects is generic and will occur for any realistic surface roughness.

The effects of changing deposition conditions on the similarity of sputter-deposited fluorocarbon thin films to bulk PTFE

NASA Astrophysics Data System (ADS)

Zandona, Philip

Solid lubrication of space-borne mechanical components is essential to their survival and the continued human exploration of space. Recent discoveries have shown that PTFE when blended with alumina nanofillers exhibits greatly improved physical performance properties, with wear rates being reduced by several orders of magnitude. The bulk processes used to produce the PTFE-alumina blends are limiting. Co-sputter deposition of PTFE and a filler material overcomes several of these limitations by enabling the reduction of particle size to the atomic level and also by allowing for the even coating of the solid lubricant on relatively large areas and components. The goal of this study was to establish a baseline performance of the sputtered PTFE films as compared to the bulk material, and to establish deposition conditions that would result in the most bulk-like film possible. In order to coax change in the structure of the sputtered films, sputtering power and deposition temperature were increased independently. Further, post-deposition annealing was applied to half of the deposited film in an attempt to affect change in the film structure. Complications in the characterization process due to increasing film thickness were also examined. Bulk-like metrics for characterization processes the included Fourier transform infrared spectroscopy (FTIR), X-ray spectroscopy (XPS), nanoindentation via atomic force microscopy, and contact angle of water on surface measurements were established. The results of the study revealed that increasing sputtering power and deposition temperature resulted in an increase in the similarity between the fluorocarbon films and the bulk PTFE, at a cost of affecting the potential of the film thicknesses, either by affecting the deposition process directly, or by decreasing the longevity of the sputtering targets.

Surface-state-dominated transport in crystals of the topological crystalline insulator In-doped Pb 1-xSn xTe

DOE PAGES

Zhong, Ruidan; He, Xugang; Schneeloch, J. A.; ...

2015-05-29

Three-dimensional topological insulators and topological crystalline insulators represent new quantum states of matter, which are predicted to have insulating bulk states and spin-momentum-locked gapless surface states. Experimentally, it has proven difficult to achieve the high bulk resistivity that would allow surface states to dominate the transport properties over a substantial temperature range. Here we report a series of indium-doped Pb 1-xSn xTe compounds that manifest huge bulk resistivities together with evidence consistent with the topological character of the surface states for x ≳ 0.35, based on thickness-dependent transport studies and magnetoresistance measurements. For these bulk-insulating materials, the surface states determinemore » the resistivity for temperatures beyond 20 K.« less

Dissolution of aragonite-strontianite solid solutions in nonstoichiometric Sr (HCO3)2-Ca (HCO3)2-CO2-H2O solutions

USGS Publications Warehouse

Plummer, Niel; Busenberg, E.; Glynn, P.D.; Blum, A.E.

1992-01-01

Synthetic strontianite-aragonite solid-solution minerals were dissolved in CO2-saturated non-stoichiometric solutions of Sr(HCO3)2 and Ca(HCO3)2 at 25??C. The results show that none of the dissolution reactions reach thermodynamic equilibrium. Congruent dissolution in Ca(HCO3)2 solutions either attains or closely approaches stoichiometric saturation with respect to the dissolving solid. In Sr(HCO3)2 solutions the reactions usually become incongruent, precipitating a Sr-rich phase before reaching stoichiometric saturation. Dissolution of mechanical mixtures of solids approaches stoichiometric saturation with respect to the least stable solid in the mixture. Surface uptake from subsaturated bulk solutions was observed in the initial minutes of dissolution. This surficial phase is 0-10 atomic layers thick in Sr(HCO3)2 solutions and 0-4 layers thick in Ca(HCO3)2 solutions, and subsequently dissolves and/or recrystallizes, usually within 6 min of reaction. The initial transient surface precipitation (recrystallization) process is followed by congruent dissolution of the original solid which proceeds to stoichiometric saturation, or until the precipitation of a more stable Sr-rich solid. The compositions of secondary precipitates do not correspond to thermodynamic equilibrium or stoichiometric saturation states. X-ray photoelectron spectroscopy (XPS) measurements indicate the formation of solid solutions on surfaces of aragonite and strontianite single crystals immersed in Sr(HCO3)2 and Ca(HCO3)2 solutions, respectively. In Sr(HCO3)2 solutions, the XPS signal from the outer ~ 60 A?? on aragonite indicates a composition of 16 mol% SrCO3 after only 2 min of contact, and 14-18 mol% SrCO3 after 3 weeks of contact. The strontianite surface averages approximately 22 mol% CaCO3 after 2 min of contact with Ca(HCO3)2 solution, and is 34-39 mol% CaCO3 after 3 weeks of contact. XPS analysis suggests the surface composition is zoned with somewhat greater enrichment in the outer ~25 A?? (as much as 26 mol% SrCO3 on aragonite and 44 mol% CaCO3 on strontianite). The results indicate rapid formation of a solid-solution surface phase from subsaturated aqueous solutions. The surface phase continually adjusts in composition in response to changes in composition of the bulk fluid as net dissolution proceeds. Dissolution rates of the endmembers are greatly reduced in nonstoichiometric solutions relative to dissolution rates observed in stoichiometric solutions. All solids dissolve more slowly in solutions spiked with the least soluble component ((Sr(HCO3)2)) than in solutions spiked with the more soluble component (Ca(HCO3)2), an effect that becomes increasingly significant as stoichiometric saturation is approached. It is proposed that the formation of a non-stoichiometric surface reactive zone significantly decreases dissolution rates. ?? 1992.

Thermal and thermoelectric transport in nanoscale systems

NASA Astrophysics Data System (ADS)

Murphy, Padraig Gerard

This thesis deals with transport in molecular junctions and nanowires. We show that a molecular junction can give large values of the thermoelectric figure of merit ZT, and so could be used as a solid state energy conversion device that operates close to the Carnot efficiency. The mechanism is similar to the Mahan-Sofo model for bulk thermoelectrics---the Lorenz ratio goes to zero, violating the Wiedemann-Franz law, while the thermopower remains non-zero. The molecular state through which charge is transported must be weakly coupled to the leads, and the energy level of the state must be of order kBT away from the Fermi energy of the leads. In practice, the figure of merit is limited by the phonon thermal conductance; we show that the largest possible ZT-G˜ph th-1/2 , where G˜phth is the phonon thermal conductance divided by the thermal conductance quantum. The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. A scalable numerical transfer-matrix technique is developed and applied to model quasi-one-dimensional systems in order to confirm simple analytic predictions. We argue that existing thermal conductivity data on semiconductor nanowires, showing an unexpected linear temperature dependence, can be understood through a model that combines incoherent surface scattering for short-wavelength phonons with nearly ballistic long-wavelength phonons.

Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR.

PubMed

Skotnicki, Marcin; Apperley, David C; Aguilar, Juan A; Milanowski, Bartłomiej; Pyda, Marek; Hodgkinson, Paul

2016-01-04

Valsartan (VAL) is an antihypertensive drug marketed in an amorphous form. Amorphous materials can have different physicochemical properties depending on preparation method, thermal history, etc., but the nature of such materials is difficult to study by diffraction techniques. This study characterizes two different amorphous forms of valsartan (AR and AM) using solid-state NMR (SSNMR) as a primary investigation tool, supported by solution-state NMR, FT-IR, TMDSC, and dissolution tests. The two forms are found to be clearly distinct, with a significantly higher level of structural arrangement in the AR form, as observed in (13)C, (15)N, and (1)H SSNMR. (13)C and (15)N NMR indicates that the fully amorphous material (AM) contains an approximately equal ratio of cis-trans conformers about the amide bond, whereas the AR form exists mainly as one conformer, with minor conformational "defects". (1)H ultrafast MAS NMR shows significant differences in the hydrogen bonding involving the tetrazole and acid hydrogens between the two materials, while (15)N NMR shows that both forms exist as a 1,2,3,4-tetrazole tautomer. NMR relaxation times show subtle differences in local and bulk molecular mobility, which can be connected with the glass transition, the stability of the glassy material, and its response to aging. Counterintuitively the fully amorphous material is found to have a significantly lower dissolution rate than the apparently more ordered AR material.

Possible Demonstration of a Polaronic Bose-Einstein(-Mott) Condensate in UO 2(+x) by Ultrafast THz Spectroscopy and Microwave Dissipation

DOE PAGES

Conradson, Steven D.; Gilbertson, Steven M.; Daifuku, Stephanie L.; ...

2015-10-16

Bose-Einstein condensates (BECs) composed of polarons would be an advance because they would combine coherently charge, spin, and a crystal lattice. Following our earlier report of unique structural and spectroscopic properties, we now identify potentially definitive evidence for polaronic BECs in photo- and chemically doped UO 2(+x) on the basis of exceptional coherence in the ultrafast time dependent terahertz absorption and microwave spectroscopy results that show collective behavior including dissipation patterns whose precedents are condensate vortex and defect disorder and condensate excitations. Furthermore, that some of these signatures of coherence in an atom-based system extend to ambient temperature suggests amore » novel mechanism that could be a synchronized, dynamical, disproportionation excitation, possibly via the solid state analog of a Feshbach resonance that promotes the coherence. Such a mechanism would demonstrate that the use of ultra-low temperatures to establish the BEC energy distribution is a convenience rather than a necessity, with the actual requirement for the particles being in the same state that is not necessarily the ground state attainable by other means. Interestingly, a macroscopic quantum object created by chemical doping that can persist to ambient temperature and resides in a bulk solid would be revolutionary in a number of scientific and technological fields.« less

Possible Demonstration of a Polaronic Bose-Einstein(-Mott) Condensate in UO 2(+x) by Ultrafast THz Spectroscopy and Microwave Dissipation

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

Conradson, Steven D.; Gilbertson, Steven M.; Daifuku, Stephanie L.

Bose-Einstein condensates (BECs) composed of polarons would be an advance because they would combine coherently charge, spin, and a crystal lattice. Following our earlier report of unique structural and spectroscopic properties, we now identify potentially definitive evidence for polaronic BECs in photo- and chemically doped UO 2(+x) on the basis of exceptional coherence in the ultrafast time dependent terahertz absorption and microwave spectroscopy results that show collective behavior including dissipation patterns whose precedents are condensate vortex and defect disorder and condensate excitations. Furthermore, that some of these signatures of coherence in an atom-based system extend to ambient temperature suggests amore » novel mechanism that could be a synchronized, dynamical, disproportionation excitation, possibly via the solid state analog of a Feshbach resonance that promotes the coherence. Such a mechanism would demonstrate that the use of ultra-low temperatures to establish the BEC energy distribution is a convenience rather than a necessity, with the actual requirement for the particles being in the same state that is not necessarily the ground state attainable by other means. Interestingly, a macroscopic quantum object created by chemical doping that can persist to ambient temperature and resides in a bulk solid would be revolutionary in a number of scientific and technological fields.« less

Fluid flow in solidifying monotectic alloys

NASA Technical Reports Server (NTRS)

Ecker, A.; Frazier, D. O.; Alexander, J. Iwan D.

1989-01-01

Use of a two-wavelength holographic technique results in a simultaneous determination of temperature and composition profiles during directional solidification in a system with a miscibility gap. The relationships among fluid flow, phase separation, and mass transport during the solidification of the monotectic alloy are discussed. The primary sources of fluid motion in this system are buoyancy and thermocapillary forces. These forces act together when phase separation results in the formation of droplets (this occurs at the solid-liquid interface and in the bulk melt). In the absence of phase separation, buoyancy results from density gradients related to temperature and compositional gradients in the single-phase bulk melt. The effects of buoyancy are especially evident in association with water- or ethanol-rich volumes created at the solid-liquid growth interface.

DEM Solutions Develops Answers to Modeling Lunar Dust and Regolith

NASA Technical Reports Server (NTRS)

Dunn, Carol Anne; Calle, Carlos; LaRoche, Richard D.

2010-01-01

With the proposed return to the Moon, scientists like NASA-KSC's Dr. Calle are concerned for a number of reasons. We will be staying longer on the planet's surface, future missions may include dust-raising activities, such as excavation and handling of lunar soil and rock, and we will be sending robotic instruments to do much of the work for us. Understanding more about the chemical and physical properties of lunar dust, how dust particles interact with each other and with equipment surfaces and the role of static electricity build-up on dust particles in the low-humidity lunar environment is imperative to the development of technologies for removing and preventing dust accumulation, and successfully handling lunar regolith. Dr. Calle is currently working on the problems of the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces, particularly to those of Mars and the Moon, and is heavily involved in developing instrumentation for future planetary missions. With this end in view, the NASA Kennedy Space Center's Innovative Partnerships Program Office partnered with OEM Solutions, Inc. OEM Solutions is a global leader in particle dynamics simulation software, providing custom solutions for use in tackling tough design and process problems related to bulk solids handling. Customers in industries such as pharmaceutical, chemical, mineral, and materials processing as well as oil and gas production, agricultural and construction, and geo-technical engineering use OEM Solutions' EDEM(TradeMark) software to improve the design and operation of their equipment while reducing development costs, time-to-market and operational risk. EDEM is the world's first general-purpose computer-aided engineering (CAE) tool to use state-of-the-art discrete element modeling technology for the simulation and analysis of particle handling and manufacturing operations. With EDEM you'can quickly and easily create a parameterized model of your granular solids system. Computer-aided design (CAD) models of real particles can be imported to obtain an accurate representation of their shape. EDEM(TradeMark) uses particle-scale behavior models to simulate bulk solids behavior. In addition to particle size and shape, the models can account for physical properties of particles along with interaction between particles and with equipment surfaces and surrounding media, as needed to define the physics of a particular process.

Refractive-index dispersion measurement of bulk optical materials using a fiber raman laser widely tunable in the visible and near-infrared

NASA Astrophysics Data System (ADS)

Ilev, Ilko K.; Kumagai, Hiroshi; Toyoda, Koichi

1997-01-01

We propose a simple, highly sensitive fiber-optic autocollimation method for refractive-index dispersion measurement of solid-state and liquid bulk optical materials using a double-pass fiber Raman laser with Littrow-prism-tuned emission. The optical fiber is a key element of the scheme and serves simultaneously as a point laser source for the test, as a highly sensitive point receiver (or spatial filter) of the autocollimation backreflectance signal and as a medium for nonlinear frequency conversion and generation of a broadband continuum spectrum. When the Raman medium is a graded-index multimode fiber with powerful pumping (over 100 kW) using the second harmonic of a Q-switched Nd:YAG laser (λp=532nm), we obtain widely tunable (0.54-1.01 μm) generation in both the visible and near-IR ranges. The results obtained in the refractive-index dispersion measurements are fitted to the Sellmeier dispersion equation and the standard deviation of the experimental data from the analytical curve does not exceed 5x10-5.

Refinement of atomic and magnetic structures using neutron diffraction for synthesized bulk and nano-nickel zinc gallate ferrite

NASA Astrophysics Data System (ADS)

Ata-Allah, S. S.; Balagurov, A. M.; Hashhash, A.; Bobrikov, I. A.; Hamdy, Sh.

2016-01-01

The parent NiFe2O4 and Zn/Ga substituted spinel ferrite powders have been prepared by solid state reaction technique. As a typical example, the Ni0.7Zn0.3Fe1.5Ga0.5O4 sample has been prepared by sol-gel auto combustion method with the nano-scale crystallites size. X-ray and Mössbauer studies were carried out for the prepared samples. Structure and microstructure properties were investigated using the time-of-flight HRFD instrument at the IBR-2 pulsed reactor, at a temperatures range 15-473 K. The Rietveld refinement of the neutron diffraction data revealed that all samples possess cubic symmetry corresponding to the space group Fd3m. Cations distribution show that Ni2+ is a complete inverse spinel ion, while Ga3+ equally distributed between the two A and B-sublattices. The level of microstrains in bulk samples was estimated as very small while the size of coherently scattered domains is quite large. For nano-structured sample the domain size is around 120 Å.

Magnetic nanoparticles through organometallic synthesis: evolution of the magnetic properties from isolated nanoparticles to organised nanostructures.

PubMed

Dumestre, Fréderic; Martinez, Susana; Zitoun, David; Fromen, Marie-Claire; Casanove, Marie-José; Lecante, Pierre; Respaud, Marc; Serres, Arnaud; Benfield, Robert E; Amiens, Catherine; Chaudret, Bruno

2004-01-01

Co and NiFe nanoparticles (2.7 to 3.3 nm mean diameter) of narrow size distribution have been obtained through the decomposition of organometallic precursors in organic solutions of long alkyl chain ligands, namely oleic acid and hexadecylamine. Materials of various volume fractions were produced. The particles have been structurally characterised by WAXS. Both adopt the bulk structure: HCP in the case of cobalt; a mixture of FCC and BCC for NiFe. Their aptitude to self-assemble either on flat supports or in bulk solid state has been investigated by means of TEM and SAXS. This study suggests the crystallisation of the nanoparticles upon solvent evaporation, especially a local FCC arrangement was observed for the NiFe material. Magnetic measurements (SQUID) confirm this tendency. The blocking temperature depends on the metal volume fraction, i.e. on the anisotropy generated by the dipolar couplings (Ki). We show that, for dense samples, the particles of high intrinsic anisotropy, Ku, (Co) still display an individual behaviour while the soft ones (NiFe) display a collective behaviour.

DNP enhanced NMR with flip-back recovery

NASA Astrophysics Data System (ADS)

Björgvinsdóttir, Snædís; Walder, Brennan J.; Pinon, Arthur C.; Yarava, Jayasubba Reddy; Emsley, Lyndon

2018-03-01

DNP methods can provide significant sensitivity enhancements in magic angle spinning solid-state NMR, but in systems with long polarization build up times long recycling periods are required to optimize sensitivity. We show how the sensitivity of such experiments can be improved by the classic flip-back method to recover bulk proton magnetization following continuous wave proton heteronuclear decoupling. Experiments were performed on formulations with characteristic build-up times spanning two orders of magnitude: a bulk BDPA radical doped o-terphenyl glass and microcrystalline samples of theophylline, L-histidine monohydrochloride monohydrate, and salicylic acid impregnated by incipient wetness. For these systems, addition of flip-back is simple, improves the sensitivity beyond that provided by modern heteronuclear decoupling methods such as SPINAL-64, and provides optimal sensitivity at shorter recycle delays. We show how to acquire DNP enhanced 2D refocused CP-INADEQUATE spectra with flip-back recovery, and demonstrate that the flip-back recovery method is particularly useful in rapid recycling regimes. We also report Overhauser effect DNP enhancements of over 70 at 592.6 GHz/900 MHz.

Greater-than-bulk melting temperatures explained: Gallium melts Gangnam style

NASA Astrophysics Data System (ADS)

Gaston, Nicola; Steenbergen, Krista

2014-03-01

The experimental discovery of superheating in gallium clusters contradicted the clear and well-demonstrated paradigm that the melting temperature of a particle should decrease with its size. However the extremely sensitive dependence of melting temperature on size also goes to the heart of cluster science, and the interplay between the effects of electronic and geometric structure. We have performed extensive first-principles molecular dynamics calculations, incorporating parallel tempering for an efficient exploration of configurational phase space. This is necessary, due to the complicated energy landscape of gallium. In the nanoparticles, melting is preceded by a transitions between phases. A structural feature, referred to here as the Gangnam motif, is found to increase with the latent heat and appears throughout the observed phase changes of this curious metal. We will present our detailed analysis of the solid-state isomers, performed using extensive statistical sampling of the trajectory data for the assignment of cluster structures to known phases of gallium. Finally, we explain the greater-than-bulk melting through analysis of the factors that stabilise the liquid structures.

Impact of helical organization on the photovoltaic properties of oligothiophene supramolecular polymers† †Electronic supplementary information (ESI) available: Synthesis and characterization of 3 and 4, UV-vis spectra, solar cell device properties and AFM images. See DOI: 10.1039/c7sc05093c

PubMed Central

Ouchi, Hayato; Kizaki, Takahiro; Yamato, Masaki; Lin, Xu; Hoshi, Nagahiro; Silly, Fabien; Kajitani, Takashi; Fukushima, Takanori

2018-01-01

Helical self-assembly of functional π-conjugated molecules offers unique photochemical and electronic properties in the spectroscopic level, but there are only a few examples that demonstrate their positive impact on the optoelectronic device level. Here, we demonstrate that hydrogen-bonded tapelike supramolecular polymers of a barbiturated oligo(alkylthiophene) show notable improvement in their photovoltaic properties upon organizing into helical nanofibers. A tapelike hydrogen-bonded supramolecular array of barbiturated oligo(butylthiophene) molecules was directly visualized by STM at a liquid–solid interface. TEM, AFM and XRD revealed that the tapelike supramolecular polymers further organize into helical nanofibers in solution and bulk states. Bulk heterojunction solar cells of the helical nanofibers and soluble fullerene showed a power conversion efficiency of 4.5%, which is markedly high compared to that of the regioisomer of butyl chains organizing into 3D lamellar agglomerates. PMID:29780493

Melting of size-selected gallium clusters with 60-183 atoms.

PubMed

Pyfer, Katheryne L; Kafader, Jared O; Yalamanchali, Anirudh; Jarrold, Martin F

2014-07-10

Heat capacities have been measured as a function of temperature for size-selected gallium cluster cations with between 60 and 183 atoms. Almost all clusters studied show a single peak in the heat capacity that is attributed to a melting transition. The peaks can be fit by a two-state model incorporating only fully solid-like and fully liquid-like species, and hence no partially melted intermediates. The exceptions are Ga90(+), which does not show a peak, and Ga80(+) and Ga81(+), which show two peaks. For the clusters with two peaks, the lower temperature peak is attributed to a structural transition. The melting temperatures for clusters with less than 50 atoms have previously been shown to be hundreds of degrees above the bulk melting point. For clusters with more than 60 atoms the melting temperatures decrease, approaching the bulk value (303 K) at around 95 atoms, and then show several small upward excursions with increasing cluster size. A plot of the latent heat against the entropy change for melting reveals two groups of clusters: the latent heats and entropy changes for clusters with less than 94 atoms are distinct from those for clusters with more than 93 atoms. This observation suggests that a significant change in the nature of the bonding or the structure of the clusters occurs at 93-94 atoms. Even though the melting temperatures are close to the bulk value for the larger clusters studied here, the latent heats and entropies of melting are still far from the bulk values.

Modulation of magnetic interaction in Bismuth ferrite through strain and spin cycloid engineering

NASA Astrophysics Data System (ADS)

Yadav, Rama Shanker; Reshi, Hilal Ahmad; Pillai, Shreeja; Rana, D. S.; Shelke, Vilas

2016-12-01

Bismuth ferrite, a widely studied room temperature multiferroic, provides new horizons of multifunctional behavior in phase transited bulk and thin film forms. Bismuth ferrite thin films were deposited on lattice mismatched LaAlO3 substrate using pulsed laser deposition technique. X-ray diffraction confirmed nearly tetragonal (T-type) phase of thin film involving role of substrate induced strain. The film thickness of 56 nm was determined by X-ray reflectivity measurement. The perfect coherence and epitaxial nature of T- type film was observed through reciprocal space mapping. The room temperature Raman measurement of T-type bismuth ferrite thin film also verified phase transition with appearance of only few modes. In parallel, concomitant La and Al substituted Bi1-xLaxFe0.95Al0.05O3 (x = 0.1, 0.2, 0.3) bulk samples were synthesized using solid state reaction method. A structural phase transition into orthorhombic (Pnma) phase at x = 0.3 was observed. The structural distortion at x = 0.1, 0.2 and phase transition at x = 0.3 substituted samples were also confirmed by changes in Raman active modes. The remnant magnetization moment of 0.199 emu/gm and 0.28 emu/gm were observed for x = 0.2 and 0.3 bulk sample respectively. The T-type bismuth ferrite thin film also showed high remnant magnetization of around 20emu/cc. The parallelism in magnetic behavior between T-type thin film and concomitant La and Al substituted bulk samples is indication of modulation, frustration and break in continuity of spiral spin cycloid.

Fast, Large-Area, Wide-Bandgap UV Photodetector for Cherenkov Light Detection

NASA Technical Reports Server (NTRS)

Wrbanek, John D.; Wrbanek, Susan Y.

2013-01-01

Due to limited resources available for power and space for payloads, miniaturizing and integrating instrumentation is a high priority for addressing the challenges of manned and unmanned deep space missions to high Earth orbit (HEO), near Earth objects (NEOs), Lunar and Martian orbits and surfaces, and outer planetary systems, as well as improvements to high-altitude aircraft safety. New, robust, and compact detectors allow future instrumentation packages more options in satisfying specific mission goals. A solid-state ultraviolet (UV) detector was developed with a theoretical fast response time and large detection area intended for application to Cherenkov detectors. The detector is based on the wide-bandgap semiconductor zinc oxide (ZnO), which in a bridge circuit can detect small, fast pulses of UV light like those required for Cherenkov detectors. The goal is to replace the role of photomultiplier tubes in Cherenkov detectors with these solid-state devices, saving on size, weight, and required power. For improving detection geometry, a spherical detector to measure high atomic number and energy (HZE) ions from any direction has been patented as part of a larger space radiation detector system. The detector will require the development of solid-state UV photodetectors fast enough (2 ns response time or better) to detect the shockwave of Cherenkov light emitted as the ions pass through a quartz, sapphire, or acrylic ball. The detector must be small enough to fit in the detector system structure, but have an active area large enough to capture enough Cherenkov light from the sphere. The detector is fabricated on bulk single-crystal undoped ZnO. Inter - digitated finger electrodes and contact pads are patterned via photolithography, and formed by sputtered metal of silver, platinum, or other high-conductivity metal.

Assessment of bioburden encapsulated in bulk materials

NASA Astrophysics Data System (ADS)

Schubert, Wayne W.; Newlin, Laura; Chung, Shirley Y.; Ellyin, Raymond

2016-05-01

The National Aeronautics and Space Administration (NASA) imposes bioburden limitations on all spacecraft destined for solar system bodies that might harbor evidence of extant or extinct life. The subset of microorganisms trapped within solid materials during manufacture and assembly is referred to as encapsulated bioburden. In the absence of spacecraft-specific data, NASA relies on specification values to estimate total spacecraft encapsulated bioburden, typically 30 endospores/cm3 or 300 viable cells/cm3 in non-electronic materials. Specification values for endospores have been established conservatively, and represent no less than an order of magnitude greater abundance than that derived from empirical assessments of actual spacecraft materials. The goal of this study was to generate data germane to determining whether revised bulk encapsulated material values (lower than those estimated by historical specifications) tailored specifically to the materials designated in modern-day spacecraft design could be used, on a case-by-case basis, to comply with planetary protection requirements. Organic materials having distinctly different chemical properties and configurations were selected. This required more than one experimental and analytical approach. Filtration was employed for liquid electrolytes, lubricants were suspended in an aqueous solution and solids (wire and epoxy sealant) were cryogenically milled. The final data characteristic for all bioburden estimates was microbial colony formation in rich agar growth medium. To assess survival potential, three non-spore-forming bacterial cell lines were systematically encapsulated in an epoxy matrix, liberated via cryogenic grinding, and cultured. Results suggest that bulk solid materials harbor significantly fewer encapsulated microorganisms than are estimated by specification values. Lithium-ion battery electrolyte reagents housed fewer than 1 CFU/cm3. Results also demonstrated that non-spore-forming microorganisms are capable of surviving encapsulation within, and liberation from, epoxy solids. It must be noted, however, that all purposely spiked experimental solids, resulted in very low recovery (1 × 10-3-1 × 10-5 CFU/cm3) of viable organisms.

Strong-field and attosecond physics in solids

DOE PAGES

Ghimire, Shambhu; Ndabashimiye, Georges; DiChiara, Anthony D.; ...

2014-10-08

We review the status of strong-field and attosecond processes in bulk transparent solids near the Keldysh tunneling limit. For high enough fields and low-frequency excitations, the optical and electronic properties of dielectrics can be transiently and reversibly modified within the applied pulse. In Ghimire et al (2011 Phys. Rev. Lett. 107 167407) non-parabolic band effects were seen in photon-assisted tunneling experiments in ZnO crystals in a strong mid-infrared field. Using the same ZnO crystals, Ghimire et al (2011 Nat. Phys. 7 138–41) reported the first observation of non-pertubative high harmonics, extending well above the bandgap into the vacuum ultraviolet. Recent experiments by Schubert et al (2014 Nat. Photonics 8 119–23) showed a carrier envelope phase dependence in the harmonic spectrum in strong-field 30 THz driven GaSe crystals which is the most direct evidence yet of the role of sub-cycle electron dynamics in solid-state harmonic generation. The harmonic generation mechanism is different from the gas phase owing to the high density and periodicity of the crystal. For example, this results in a linear dependence of the high-energy cutoff with the applied field in contrast to the quadratic dependence in the gas phase. Sub-100 attosecond pulses could become possible if the harmonic spectrum can be extended into the extreme ultraviolet (XUV). Here we report harmonics generated in bulk MgO crystals, extending tomore » $$\\sim 26$$ eV when driven by ~35 fs, 800 nm pulses focused to a ~1 VÅ$$^{-1}$$ peak field. The fundamental strong-field and attosecond response also leads to Wannier–Stark localization and reversible semimetallization as seen in the sub-optical cycle behavior of XUV absorption and photocurrent experiments on fused silica by Schiffrin et al (2013 Nature 493 70–4) and Schultze et al (2013 Nature 493 75–8). These studies are advancing our understanding of fundamental strong-field and attosecond physics in solids with potential applications for compact coherent short-wavelength sources and ultra-high speed optoelectronics.« less

Dry powder inhalers: physicochemical and aerosolization properties of several size-fractions of a promising alterative carrier, freeze-dried mannitol.

PubMed

Kaialy, Waseem; Nokhodchi, Ali

2015-02-20

The purpose of this work was to evaluate the physicochemical and inhalation characteristics of different size fractions of a promising carrier, i.e., freeze-dried mannitol (FDM). FDM was prepared and sieved into four size fractions. FDMs were then characterized in terms of micromeritic, solid-state and bulk properties. Dry powder inhaler (DPI) formulations were prepared using salbutamol sulphate (SS) and then evaluated in terms of drug content homogeneity and in vitro aerosolization performance. The results showed that the crystalline state of mannitol was maintained following freeze-drying for all size fractions of FDM. All FDM particles showed elongated morphology and contained mixtures of α-, β- and δ-mannitol. In comparison to small FDM particles, FDMs with larger particle sizes demonstrated narrower size distributions, higher bulk and tap densities, lower porosities and better flowability. Regardless of particle size, all FDMs generated a significantly higher (2.2-2.9-fold increase) fine particle fraction (FPF, 37.5 ± 0.9%-48.6 ± 2.8%) of SS in comparison to commercial mannitol. The FPFs of SS were related to the shape descriptors of FDM particles; however, FPFs did not prove quantitative apparent relationships with either particle size or powder bulk descriptors. Large FDM particles were more favourable than smaller particles because they produced DPI formulations with better flowability, better drug content homogeneity, lower amounts of the drug depositing on the throat and contained lower fine-particle-mannitol. Optimized stable DPI formulations with superior physicochemical and pharmaceutical properties can be achieved using larger particles of freeze-dried mannitol (FDM). Copyright © 2014 Elsevier B.V. All rights reserved.

Analytical solutions for combined close-contact and natural convection melting in horizontal cylindrical heat storage capsule

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

Saitoh, T.S.; Hoshi, A.

1998-07-01

Melting and solidification of a phase change material (PCM) in a capsule is of practical importance in latent heat thermal energy storage (LHTES) systems which are considered to be very promising to reduce a peak demand of electricity in the summer season and carbon dioxide (CO{sub 2}) emissions. Two melting modes are involved in melting of capsules. One is close-contact melting between the solid bulk and the capsule wall, and another is natural convection melting in the liquid region. Close-contact melting processes for a single enclosure have been solved using several numerical methods (e.g., Saitoh and Kato (1994)). In additionmore » close-contact melting heat transfer characteristics including melt flow in the liquid film under inner wall temperature distribution were analyzed and simple approximate equations were already presented by Saitoh and Hoshi (1997). The effects of Stefan number and variable temperature profile etc. were clarified in detail. And the melting velocity of the solid bulk under various conditions was also studied theoretically. In addition the effects of variable inner wall temperature on molten mass fraction were investigated. The present paper reports analytical solutions for combined close-contact and natural convection melting in horizontal cylindrical capsule. Moreover, natural convection melting in the liquid region were analyzed in this report. The upper interface shape of the solid bulk is approximated by a circular arc throughout the melting process. For the sake of verification, close-contact melting heat-transfer characteristics including natural convection in the liquid region were studied experimentally. Apparent shift of upper solid-liquid interface is good agreement with the experiment. The present simple approximate solutions will be useful to facilitate designing of the practical capsule bed LHTES systems.« less

Effect of strong disorder on three-dimensional chiral topological insulators: Phase diagrams, maps of the bulk invariant, and existence of topological extended bulk states

NASA Astrophysics Data System (ADS)

Song, Juntao; Fine, Carolyn; Prodan, Emil

2014-11-01

The effect of strong disorder on chiral-symmetric three-dimensional lattice models is investigated via analytical and numerical methods. The phase diagrams of the models are computed using the noncommutative winding number, as functions of disorder strength and model's parameters. The localized/delocalized characteristic of the quantum states is probed with level statistics analysis. Our study reconfirms the accurate quantization of the noncommutative winding number in the presence of strong disorder, and its effectiveness as a numerical tool. Extended bulk states are detected above and below the Fermi level, which are observed to undergo the so-called "levitation and pair annihilation" process when the system is driven through a topological transition. This suggests that the bulk invariant is carried by these extended states, in stark contrast with the one-dimensional case where the extended states are completely absent and the bulk invariant is carried by the localized states.

Bulk local states and crosscaps in holographic CFT

DOE PAGES

Nakayama, Yu; Ooguri, Hirosi

2016-10-17

In a weakly coupled gravity theory in the anti-de Sitter space, local states in the bulk are linear superpositions of Ishibashi states for a crosscap in the dual conformal field theory. The superposition structure can be constrained either by the microscopic causality in the bulk gravity or the bootstrap condition in the boundary conformal field theory. We show, contrary to some expectation, that these two conditions are not compatible to each other in the weak gravity regime. As a result, we also present an evidence to show that bulk local states in three dimensions are not organized by the Virasoromore » symmetry.« less

Dependence of Exciton Diffusion Length and Diffusion Coefficient on Photophysical Parameters in Bulk Heterojunction Organic Solar Cells

NASA Astrophysics Data System (ADS)

Yeboah, Douglas; Singh, Jai

2017-11-01

Recently, the dependence of exciton diffusion length (LD ) on some photophysical parameters of organic solids has been experimentally demonstrated, however no systematic theoretical analysis of this phenomenon has been carried out. We have conducted a theoretical study by using the Förster resonance energy transfer and Dexter carrier transfer mechanisms together with the Einstein-Smoluchowski diffusion equation to derive analytical models for the diffusion lengths (LD ) and diffusion coefficients (D) of singlet (S) and triplet (T) excitons in organic solids as functions of spectral overlap integral (J) , photoluminescence (PL) quantum yield (φD ) , dipole moment (μT ) and refractive index (n) of the photoactive material. The exciton diffusion lengths and diffusion coefficients in some selected organic solids were calculated, and we found that the singlet exciton diffusion length (LDS ) increases with φD and J, and decreases with n. Also, the triplet exciton diffusion length (LDT ) increases with φD and decreases with μT . These may be achieved through doping the organic solids into broad optical energy gap host materials as observed in previous experiments. The calculated exciton diffusion lengths are compared with experimental values and a reasonably good agreement is found between them. The results presented are expected to provide insight relevant to the synthesis of new organic solids for fabrication of bulk heterojunction organic solar cells characterized by better power conversion efficiency.

Genetic design of enhanced valley splitting towards a spin qubit in silicon

PubMed Central

Zhang, Lijun; Luo, Jun-Wei; Saraiva, Andre; Koiller, Belita; Zunger, Alex

2013-01-01

The long spin coherence time and microelectronics compatibility of Si makes it an attractive material for realizing solid-state qubits. Unfortunately, the orbital (valley) degeneracy of the conduction band of bulk Si makes it difficult to isolate individual two-level spin-1/2 states, limiting their development. This degeneracy is lifted within Si quantum wells clad between Ge-Si alloy barrier layers, but the magnitude of the valley splittings achieved so far is small—of the order of 1 meV or less—degrading the fidelity of information stored within such a qubit. Here we combine an atomistic pseudopotential theory with a genetic search algorithm to optimize the structure of layered-Ge/Si-clad Si quantum wells to improve this splitting. We identify an optimal sequence of multiple Ge/Si barrier layers that more effectively isolates the electron ground state of a Si quantum well and increases the valley splitting by an order of magnitude, to ∼9 meV. PMID:24013452

Exploring the Influence of Dynamic Disorder on Excitons in Solid Pentacene

NASA Astrophysics Data System (ADS)

Wang, Zhiping; Sharifzadeh, Sahar; Doak, Peter; Lu, Zhenfei; Neaton, Jeffrey

2014-03-01

A complete understanding of the spectroscopic and charge transport properties of organic semiconductors requires knowledge of the role of thermal fluctuations and dynamic disorder. We present a first-principles theoretical study aimed at understanding the degree to which dynamic disorder at room temperature results in energy level broadening and excited-state localization within bulk crystalline pentacene. Ab initio molecular dynamics simulations are well-equilibrated for 7-9 ps and tens of thousands of structural snapshots, taken at 0.5 fs intervals, provide input for many-body perturbation theory within the GW approximation and Bethe-Salpeter equation (BSE) approach. The GW-corrected density of states, including thousands of snapshots, indicates that thermal fluctuations significantly broaden the valence and conduction states by >0.2 eV. Additionally, we investigate the nature and energy of the lowest energy singlet and triplet excitons, computed for a set of uncorrelated and energetically preferred structures. This work supported by DOE; computational resources provided by NERSC.

Postcollision interaction in noble gas clusters: observation of differences in surface and bulk line shapes.

PubMed

Lindblad, A; Fink, R F; Bergersen, H; Lundwall, M; Rander, T; Feifel, R; Ohrwall, G; Tchaplyguine, M; Hergenhahn, U; Svensson, S; Björneholm, O

2005-12-01

The surface and bulk components of the x-ray photoelectron spectra of free noble gas clusters are shown to display differences in the influence of postcollision interaction between the photoelectron and the Auger electron on the spectral line shape; the bulk component is observed to be less affected than the surface and atomic parts of the spectra. A model for postcollision interaction in nonmetallic solids and clusters is also provided which takes the polarization screening into account. Core-level photoelectron spectra of Ar, Kr, and Xe have been recorded to verify the dependence of the postcollision interaction effect on the polarizability of the sample.

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

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

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Innovative processing of dense LSGM electrolytes for IT-SOFC's

NASA Astrophysics Data System (ADS)

Rambabu, B.; Ghosh, Samrat; Zhao, Weichang; Jena, Hrudananda

This paper reports for the first time the attempted synthesis of SrO- and MgO-doped LaGaO 3 (La 1- xSr xGa 1- yMg yO 3-0.5(x+ y), LSGM) perovskite by an aqueous 'regenerative' solution route. This novel technique enabled recycling of the undesired product and subsequently yielded product with much better phase purity and density than that obtained from the solid-state route. La 0.8Sr 0.2Ga 0.85Mg 0.15O 2.825 (LSGM-2015) and LaGaO 3 were prepared using both the regenerative sol-gel (RSG) and conventional solid-state route at 1400 °C. Series of La 0.8Sr 0.2Ga 0.83Mg 0.17O 2.815 (LSGM-2017) pellets were also prepared by the RSG method at different sintering temperature (1200-1500 °C) and time. The effect of conventional and microwave sintering of samples obtained from both solid-state and regenerative route was also investigated. Microwave heating was carried out using SiC as a microwave susceptor. The LSGM pellets prepared by using different synthetic methods were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and pellet density was determined by pycnometry. The LSGM-2015 prepared by RSG route exhibited conductivity σ t = 0.066 and 0.029 S cm -1 at 800 and 700 °C, respectively, and activation energy of the bulk, grain-boundary, and total are E b = 0.97 eV, E gb = 1.03 eV and E t = 1.01 eV, respectively. The sintering temperature severely affected the grain size (<0.1-10 μm) and also the grain-boundary resistance (3-175 kΩ). The unique aspect of this RSG technique is that the final product can be recycled which makes the process cost effective and time saving compared to the solid-state ceramic technique and this technique would allow optimization of processing parameters in a cost effective and time saving manner for obtaining well sintered LSGM as an electrolyte for IT-SOFC's.

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

DOE PAGES

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten; ...

2017-04-26

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Shock waves data for minerals

NASA Technical Reports Server (NTRS)

Ahrens, Thomas J.; Johnson, Mary L.

1994-01-01

Shock compression of the materials of planetary interiors yields data which upon comparison with density-pressure and density-sound velocity profiles constrain internal composition and temperature. Other important applications of shock wave data and related properties are found in the impact mechanics of terrestrial planets and solid satellites. Shock wave equation of state, shock-induced dynamic yielding and phase transitions, and shock temperature are discussed. In regions where a substantial phase change in the material does not occur, the relationship between the particle velocity, U(sub p), and the shock velocity, U(sub s), is given by U(sub s) = C(sub 0) + S U(sub p), where C(sub 0) is the shock velocity at infinitesimally small particle velocity, or the ambient pressure bulk sound velocity. Numerical values for the shock wave equation of state for minerals and related materials of the solar system are provided.

An isothermal equation of state for solids

NASA Astrophysics Data System (ADS)

Bose Roy, Papiya; Bose Roy, Sushil

2004-07-01

An isothermal equation of state (EOS) for solids, recently suggested by the authors in the realistic form, V/ V0= f( P), with relative volume as the dependent and the pressure as the independent variable, was shown to have an advantage for some close-packed materials in that it allows B‧ ∞=(∂ Bs/∂ P) s( P→∞) to be fitted, and this is where the usual standard equations fail. In the present study, our EOS is applied to a number of inorganic as well as organic solids, including alloys, glasses, rubbers and plastics; varying widely in their bonding and structural characteristics, as well as in their bulk modulus values. A very good agreement is observed between the data and fits. The results obtained are compared with those from two well-known equations, expressible in the realistic form, proposed by Murnaghan and Luban. Further, the results are also compared with those from the widely used two- and three-parameter EOSs, expressible in the unrealistic form only, P= f( V/ V0), proposed by Birch-and also with those from the EOS model of Keane in which B‧ ∞ is explicitly expressed as an equation of state parameter. The results obtained from our model compare well to these EOSs. Our EOS, in general, yields the smallest mean-squared deviations between data and fits. The values of B‧ ∞calculated from our EOS are compared with those from Keane's model. Further, we have studied the variation of B‧ ∞with temperature using the experimental isotherms of Mo and W at 10 different temperatures ranging from 100 to 1000 K, and observed that the values of B‧ ∞ yielded by our model and that of Keane vary, as expected, within a narrow range. Furthermore, our EOS is applied to study the stability of the fit parameters with variation in the pressure ranges with reference to the isothermal compression data on Mo and W-and also to study the variation of isothermal bulk modulus with pressure, with reference to the ultrasonic data on NaCl and noted a very good agreement with experiment. In addition, our model is applied, with B0 and B‧ 0 constrained to the theoretical values, to the five theoretical isotherms of MgO at 300, 500, 1000, 1500 and 2000 K obtained on the basis of a first principles approach-a good agreement is observed with the predictions, and the values of B‧ ∞ inferred at different temperatures tend to converge to a constant value.

A Semi-Analytical Extraction Method for Interface and Bulk Density of States in Metal Oxide Thin-Film Transistors

PubMed Central

Chen, Weifeng; Wu, Weijing; Zhou, Lei; Xu, Miao; Wang, Lei; Peng, Junbiao

2018-01-01

A semi-analytical extraction method of interface and bulk density of states (DOS) is proposed by using the low-frequency capacitance–voltage characteristics and current–voltage characteristics of indium zinc oxide thin-film transistors (IZO TFTs). In this work, an exponential potential distribution along the depth direction of the active layer is assumed and confirmed by numerical solution of Poisson’s equation followed by device simulation. The interface DOS is obtained as a superposition of constant deep states and exponential tail states. Moreover, it is shown that the bulk DOS may be represented by the superposition of exponential deep states and exponential tail states. The extracted values of bulk DOS and interface DOS are further verified by comparing the measured transfer and output characteristics of IZO TFTs with the simulation results by a 2D device simulator ATLAS (Silvaco). As a result, the proposed extraction method may be useful for diagnosing and characterising metal oxide TFTs since it is fast to extract interface and bulk density of states (DOS) simultaneously. PMID:29534492

The Fabrication of (bismuth, LEAD)(2) STRONTIUM(2) CALCIUM(2) COPPER(3) Oxygen(x) Superconductor in Bulk and Tape Forms

NASA Astrophysics Data System (ADS)

Lim, Hanjin

High-T_{rm c}<=ad doped rm Bi_2Sr_2Ca_2Cu _2Cu_3O_{x} (BSCCO 2223) superconductor bulk materials were prepared using conventional powder metallurgy techniques, which were made from precursors having different histories. The ease of formation of superconducting phases was highly dependent on the processing of primitive powder. With the three -powder process that combines three kinds of calcined precursor powders, the formation of the BSCCO superconductor was accelerated and the amount of the secondary phase (e.g., Ca_2CuO_3) was reduced. The critical transition temperature (T _{rm c}) of the superconductor from the three-powder process is higher than that from the one-powder process. In lead-doped BSCCO 2223, positron trapping and annihilation evidently occur in the open BiO double layers rather than in the superconducting CuO_2 layers of the structure. Both positron annihilation parameters (tau_1, tau _2, overlinetau) and Doppler parameters (P, W, P/W) were insensitive to the superconducting transition in this material. This is quite opposite to the case of YBCO and Dy doped YBCO where positron annihilation is sensitive to the superconducting transition. High-T_{rm c} BSCCO superconducting tapes were fabricated using the powder -in-tube (PIT) method that includes heat treatments as well as mechanical processing such as drawing, rolling, and pressing. The highest critical current densities (J _{rm c}) at 5 and 77 K were 5.12 times 10^5 A/cm^2 and 1.77 times 10^4 A/cm^2 , respectively, for the tape sample which was solid state processed at 840^circC with three short sintering steps. J_{ rm c} values at 5 and 77 K of tape samples were 1 and 2 orders of magnitude higher than those of bulk samples, respectively. The preferred orientations of the BSCCO 2212 phase in the tape samples were basal and (1 1 13) textures; for the BSCCO 2223 phase preferred orientations were also basal and (1 1 19) textures. By taking the ratios of the texture coefficients (TCs) for (0 0 1) and (1 1 0) reflections, one can describe the strength of the basal texture for each superconducting phase in both bulk and tape. From these ratios one can say that the best basal texture for the tape BSCCO 2212 was produced by the procedure which included partial melting at 850^circ C for 0.3 h. The best treatment for BSCCO 2223 was the tape sample with solid state processing at 840 ^circC in 10% oxygen.

Spectroscopic Investigation of the Mechanisms Responsible for the Superior Stability of Hybrid Class 1/Class 2 CO 2 Sorbents: A New Class 4 Category

DOE PAGES

Wilfong, Walter Christopher; Kail, Brian W.; Jones, Christopher W.; ...

2016-05-04

Hybrid Class 1/Class 2 supported amine CO 2 sorbents demonstrate superior performance under practical steam conditions, yet their amine immobilization and stabilization mechanisms are unclear. Uncovering the interactions responsible for the sorbents’ robust features is critical for further improvements and can facilitate practical applications. We employ solid state 29Si CP-MAS and 2-D FSLG 1H– 13C CP HETCOR NMR spectroscopies to probe the overall molecular interactions of aminosilane/silica, polyamine [poly(ethylenimine), PEI]/silica, and hybrid aminosilane/PEI/silica sorbents. A unique, sequential impregnation sorbent preparation method is executed in a diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) setup to decouple amine binding mechanisms at themore » amine–silica interface from those within bulk amine layers. These mechanisms are correlated with each sorbents’ resistance to accelerated liquid H 2O and TGA steam treatments (H 2O stability) and to oxidative degradation (thermal stability). High percentages of CO 2 capture retained (PCR) and organic content retained (OCR) values after H 2O testing of N-(3-(trimethoxysilyl)propyl)ethylenediamine (TMPED)/PEI and (3-aminopropyl)trimethoxysilane (APTMS)/PEI hybrid sorbents are associated with a synergistic stabilizing effect of the amine species observed during oxidative degradation (thermal gravimetric analysis-differential scanning calorimetry, TGA-DSC). Solid state NMR spectroscopy reveals that the synergistic effect of the TMPED/PEI mixture is manifested by the formation of hydrogen-bonded PEI–NH 2···NH 2–TMPED and PEI–NH 2···HO–Si/O–Si–O (TMPED, T 2) linkages within the sorbent. DRIFTS further determines that PEI enhances the grafting of TMPED to silica and that PEI is dispersed among a stable network of polymerized TMPED in the bulk, utilizing H-bonded linkages. These findings provide the scientific basis for establishing a Class 4 category for aminosilane/polyamine/silica hybrid sorbents.« less

Nanopore Confinement of C-O-H Fluids Relevant to Subsurface Energy Systems

NASA Astrophysics Data System (ADS)

Cole, D. R.

2016-12-01

Complex intermolecular interactions of C-O-H fluids (e.g., H2O, CO2, CH4) result in their unique thermophysical properties, including large deviations in the volumetric properties from ideality, vapor-liquid equilibria, and critical phenomena as these fluids encounter different pressure-temperature-pore network conditions in the crust. Development of a comprehensive understanding of the structures, dynamics, and reactivity at multiple length scales (molecular to macroscopic) over wide ranges of state conditions and composition is foundational to advances in quantifying geochemical processes involving mineral-fluid interfaces. The size, distribution and connectivity of these confined geometries dictate how fluids migrate into and through these micro- and nano-environments, wet and react with the solid. This presentation will provide an overview of the application of state-of-the-art experimental, analytical and computational tools to assess key features of the fluid-matrix interaction. The multidisciplinary approaches highlighted will include neutron scattering and NMR experiments, thermodynamic measurements and molecular-level simulations to quantitatively assess molecular properties of different mixtures of C-O-H fluids in nanpores. Key results include: (1) The addition of a second carbon-bearing phase or water has a profound effect on the competition for sorption sites, phase chemistry and the dynamical properties of all phases present in the pore. (2) Low solubility phases such as methane may exhibit profound increases in concentration in nanopores in the presence of water at elevated pressures and ambient temperature compared to bulk values. (3) Methane permeability through the hydrated pores is strongly dependent on the solid substrate and local properties of confined water, including its structure and, more importantly, evolution of solvation free energy and hydrogen bond structure. (4) Under certain conditions preferential adsorption of the fluids in the narrow pores can produce a shift in the equilibrium distribution of mixed volatiles present in adjoining fractures (aka the bulk portion of the system).

Cooperative effects between color centers in diamond: applications to optical tweezers and optomechanics

NASA Astrophysics Data System (ADS)

Bradac, Carlo; Prasanna Venkatesh, B.; Besga, Benjamin; Johnsson, Mattias; Brennen, Gavin; Molina-Terriza, Gabriel; Volz, Thomas; Juan, Mathieu L.

2017-08-01

Since the early work by Ashkin in 1970,1 optical trapping has become one of the most powerful tools for manipulating small particles, such as micron sized beads2 or single atoms.3 Interestingly, both an atom and a lump of dielectric material can be manipulated through the same mechanism: the interaction energy of a dipole and the electric field of the laser light. In the case of atom trapping, the dominant contribution typically comes from the allowed optical transition closest to the laser wavelength while it is given by the bulk polarisability for mesoscopic particles. This difference lead to two very different contexts of applications: one being the trapping of small objects mainly in biological settings,4 the other one being dipole traps for individual neutral atoms5 in the field of quantum optics. In this context, solid state artificial atoms present the interesting opportunity to combine these two aspects of optical manipulation. We are particularly interested in nanodiamonds as they constitute a bulk dielectric object by themselves, but also contain artificial atoms such as nitrogen-vacancy (NV) or silicon-vacancy (SiV) colour centers. With this system, both regimes of optical trapping can be observed at the same time even at room temperature. In this work, we demonstrate that the resonant force from the optical transition of NV centres at 637 nm can be measured in a nanodiamond trapped in water. This additional contribution to the total force is significant, reaching up to 10%. In addition, due to the very large density of NV centres in a sub-wavelength crystal, collective effects between centres have an important effect on the magnitude of the resonant force.6 The possibility to observe such cooperatively enhanced optical force at room temperature is also theoretically confirmed.7 This approach may enable the study of cooperativity in various nanoscale solid-state systems and the use of atomic physics techniques in the field of nano-manipulation and opto-mechanics.

77 FR 21619 - Shipping Coordinating Committee; Notice of Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-10

... goods, solid cargoes and containers; Stability, load lines and fishing vessel safety; Bulk liquids and... safety assessment; Piracy and armed robbery against ships; General cargo ship safety; Implementation of...

Effective Elastic and Neutron Capture Cross Section Calculations Corresponding to Simulated Fluid Properties from CO2 Push-Pull Simulations

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

Chugunov, Nikita; Altundas, Bilgin

The submission contains a .xls files consisting of 10 excel sheets, which contain combined list of pressure, saturation, salinity, temperature profiles from the simulation of CO2 push-pull using Brady reservoir model and the corresponding effective compressional and shear velocity, bulk density, and fluid and time-lapse neutron capture cross section profiles of rock at times 0 day (baseline) through 14 days. First 9 sheets (each named after the corresponding CO2 push-pull simulation time) contains simulated pressure, saturation, temperature, salinity profiles and the corresponding effective elastic and neutron capture cross section profiles of rock matrix at the time of CO2 injection. Eachmore » sheet contains two sets of effective compressional velocity profiles of the rock, one based on Gassmann and the other based on Patchy saturation model. Effective neutron capture cross section calculations are done using a proprietary neutron cross-section simulator (SNUPAR) whereas for the thermodynamic properties of CO2 and bulk density of rock matrix filled with fluid, a standalone fluid substitution tool by Schlumberger is used. Last sheet in the file contains the bulk modulus of solid rock, which is inverted from the rock properties (porosity, sound speed etc) based on Gassmann model. Bulk modulus of solid rock in turn is used in the fluid substitution.« less

Raman mapping of mannitol/lysozyme particles produced via spray drying and single droplet drying.

PubMed

Pajander, Jari Pekka; Matero, Sanni; Sloth, Jakob; Wan, Feng; Rantanen, Jukka; Yang, Mingshi

2015-06-01

This study aimed to investigate the effect of a model protein on the solid state of a commonly used bulk agent in spray-dried formulations. A series of lysozyme/mannitol formulations were spray-dried using a lab-scale spray dryer. Further, the surface temperature of drying droplet/particles was monitored using the DRYING KINETICS ANALYZER™ (DKA) with controllable drying conditions mimicking the spray-drying process to estimate the drying kinetics of the lysozyme/mannitol formulations. The mannitol polymorphism and the spatial distribution of lysozyme in the particles were examined using X-ray powder diffractometry (XRPD) and Raman microscopy. Partial Least Squares Discriminant Analysis was used for analyzing the Raman microscopy data. XRPD results indicated that a mixture of β-mannitol and α-mannitol was produced in the spray-drying process which was supported by the Raman analysis, whereas Raman analysis indicated that a mixture of α-mannitol and δ-mannitol was detected in the single particles from DKA. In addition Raman mapping indicated that the presence of lysozyme seemed to favor the appearance of α-mannitol in the particles from DKA evidenced by close proximity of lysozyme and mannitol in the particles. It suggested that the presence of lysozyme tend to induce metastable solid state forms upon the drying process.

Original Synthetic Route To Obtain a SrAl2O4 Phosphor by the Molten Salt Method: Insights into the Reaction Mechanism and Enhancement of the Persistent Luminescence.

PubMed

Rojas-Hernandez, Rocío Estefanía; Rubio-Marcos, Fernando; Gonçalves, Ricardo Henrique; Rodriguez, Miguel Ángel; Véron, Emmanuel; Allix, Mathieu; Bessada, Catherine; Fernandez, José Francisco

2015-10-19

SrAl2O4:Eu(2+), Dy(3+) has been extensively studied for industrial applications in the luminescent materials field, because of its excellent persistent luminescence properties and chemical stability. Traditionally, this strontium aluminate material is synthesized in bulk form and/or fine powder by the classic solid-state method. Here, we report an original synthetic route, a molten salt assisted process, to obtain highly crystalline SrAl2O4 powder with nanometer-scale crystals. The main advantages of salt addition are the increase of the reaction rate and the significant reduction of the synthesis temperature because of much higher mobility of reactants in the liquid medium than in the solid-state method. In particular, the formation mechanism of SrAl2O4, the role of the salt, and the phase's evolution have been explored as a function of temperature and time. Phosphorescent powders based on SrAl2O4:Eu(2+), Dy(3+) with high crystallinity are obtained after 1 h treatment at 900 °C. This work could promote further interest in adopting the molten salt strategy to process high-crystallinity materials with enhanced luminescence to design technologically relevant phosphors.

The study of ultrasonic irradiation effects on solid state powders of HTc superconductor YBa2Cu3O7-x

NASA Astrophysics Data System (ADS)

Kargar, Mahboubeh; Khoshnevisan, Bahram

2016-03-01

In this paper, an ultrasound assisted solid state synthesis method for high-temperature (HTc) YBa2Cu3O7-x (YBCO) superconductor nanostructures with different morphologies is presented. Here, the routine heat treatment of the powder mixture of as-prepared precursors is followed by the ultrasound irradiation inside various alcoholic solutions. Not only the influence of the ultrasound irradiation intensity and duration but also the influence of different solvents such as ethanol, methanol and 1-butanol with various vapor pressures and so various destruction powers were also studied on the morphology and particle size of the products. The various morphologies were studied by scanning electron microscope (SEM) which not only have been affected by intensity and type of alcoholic solvent but also sonication time and ultrasound power have significant role as well. Formation of the YBCO superconducting phase was examined by using Rietveld refinement of X-ray diffraction (XRD) which indicates the crystalline preferred growth in c-axis orientation in crystal. Magnetic susceptibility measurements showed the ultrasound waves had no important effect on the onset critical temperature of the prepared nanorods (about 91.64 K) which is compared with the bulk samples (Tc ˜ 92K).

Enhanced magnetization in morphologically and magnetically distinct BiFeO3 and La0.7Sr0.3MnO3 composites

NASA Astrophysics Data System (ADS)

Pillai, Shreeja; Reshi, Hilal Ahmad; Bagwaiya, Toshi; Banerjee, Alok; Shelke, Vilas

2017-09-01

Nanomaterials exhibit properties different from those of their bulk counterparts. The modified magnetic characteristics of manganite nanoparticles were exploited to improve magnetization in multiferroic BiFeO3 compound. We studied the composite of two morphologically and magnetically distinct compounds BiFeO3 (BFO) and La0.7Sr0.3MnO3 (LSMO). The microcrystalline BiFeO3 sample was prepared by solid state reaction method and the nanocrystalline La0.7Sr0.3MnO3 by sol-gel method. Composites with nominal compositions (1-x)BiFeO3-(x)La0.7Sr0.3MnO3 were prepared by modified solid state reaction method. The phase purity and crystal structures were checked by using X-ray diffraction. The formation of composites with phase separated BFO and LSMO was confirmed using Raman and Fourier Transform Infrared spectroscopy studies. The composite samples showed relatively high value of magnetization with finite coercivity. This improvement in magnetic behavior is ascribed to the coexistence of multiple magnetic orderings in composite samples. We scrutinized the possibility of oxygen vacancy or Fe mixed valency formation in the samples using X-ray photoelectron spectroscopy technique.